Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexa ne\3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45452 -0.69501 -0.25384 H -1.98003 -1.25248 0.51134 H -1.28949 -1.24704 -1.17124 C -1.45844 0.68671 -0.25414 H -1.29659 1.23918 -1.17188 H -1.9878 1.24146 0.5104 C 0.38423 -1.40941 0.50943 H 0.06721 -1.04062 1.47994 H 0.27395 -2.48014 0.4003 C 1.26257 -0.70172 -0.2851 H 1.85059 -1.21699 -1.04413 C 1.25795 0.70939 -0.28496 H 1.84243 1.22866 -1.04398 C 0.37503 1.41115 0.50987 H 0.06083 1.04009 1.48047 H 0.25801 2.48124 0.40123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454520 -0.695013 -0.253835 2 1 0 -1.980028 -1.252484 0.511338 3 1 0 -1.289494 -1.247036 -1.171236 4 6 0 -1.458441 0.686711 -0.254143 5 1 0 -1.296594 1.239176 -1.171876 6 1 0 -1.987800 1.241460 0.510402 7 6 0 0.384227 -1.409408 0.509430 8 1 0 0.067214 -1.040623 1.479943 9 1 0 0.273948 -2.480143 0.400300 10 6 0 1.262571 -0.701719 -0.285101 11 1 0 1.850594 -1.216985 -1.044132 12 6 0 1.257951 0.709385 -0.284960 13 1 0 1.842430 1.228658 -1.043982 14 6 0 0.375027 1.411153 0.509867 15 1 0 0.060827 1.040087 1.480473 16 1 0 0.258012 2.481243 0.401225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082785 0.000000 3 H 1.083322 1.818769 0.000000 4 C 1.381730 2.149068 2.146854 0.000000 5 H 2.146818 3.083612 2.486222 1.083349 0.000000 6 H 2.149040 2.493956 3.083529 1.082819 1.818744 7 C 2.115165 2.369458 2.377466 2.893473 3.559065 8 H 2.332618 2.274704 2.985299 2.884157 3.753612 9 H 2.569471 2.569024 2.536657 3.668574 4.332629 10 C 2.717279 3.384096 2.756019 3.054931 3.332082 11 H 3.438139 4.134539 3.142803 3.898442 3.994226 12 C 3.054636 3.868789 3.332048 2.716661 2.755540 13 H 3.898041 4.815212 3.994271 3.437048 3.141646 14 C 2.892476 3.555453 3.558470 2.114269 2.377426 15 H 2.883517 3.218725 3.753113 2.332797 2.986165 16 H 3.667488 4.354499 4.332144 2.568280 2.536568 6 7 8 9 10 6 H 0.000000 7 C 3.557192 0.000000 8 H 3.220403 1.085539 0.000000 9 H 4.356370 1.081917 1.811239 0.000000 10 C 3.869584 1.379707 2.158498 2.147078 0.000000 11 H 4.815994 2.144951 3.095562 2.483498 1.089678 12 C 3.383874 2.425641 2.755951 3.407482 1.411112 13 H 4.133635 3.390994 3.830304 4.278001 2.153716 14 C 2.368913 2.820576 2.654619 3.894150 2.425683 15 H 2.275623 2.654720 2.080720 3.688389 2.755962 16 H 2.567616 3.894201 3.688303 4.961412 3.407555 11 12 13 14 15 11 H 0.000000 12 C 2.153711 0.000000 13 H 2.445657 1.089667 0.000000 14 C 3.391065 1.379776 2.144999 0.000000 15 H 3.830309 2.158523 3.095568 1.085582 0.000000 16 H 4.278115 2.147140 2.483540 1.081937 1.811240 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991961 3.8661445 2.4555657 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0466468585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860213932 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280365 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862557 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280293 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856155 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850782 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865331 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153808 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862505 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268334 0.000000 0.000000 15 H 0.000000 0.000000 0.850805 0.000000 16 H 0.000000 0.000000 0.000000 0.865350 Mulliken charges: 1 1 C -0.280365 2 H 0.137443 3 H 0.143862 4 C -0.280293 5 H 0.143845 6 H 0.137456 7 C -0.268551 8 H 0.149218 9 H 0.134669 10 C -0.153808 11 H 0.137495 12 C -0.153992 13 H 0.137508 14 C -0.268334 15 H 0.149195 16 H 0.134650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000940 4 C 0.001009 7 C 0.015337 10 C -0.016313 12 C -0.016484 14 C 0.015512 APT charges: 1 1 C -0.280365 2 H 0.137443 3 H 0.143862 4 C -0.280293 5 H 0.143845 6 H 0.137456 7 C -0.268551 8 H 0.149218 9 H 0.134669 10 C -0.153808 11 H 0.137495 12 C -0.153992 13 H 0.137508 14 C -0.268334 15 H 0.149195 16 H 0.134650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000940 4 C 0.001009 7 C 0.015337 10 C -0.016313 12 C -0.016484 14 C 0.015512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0009 Z= 0.1477 Tot= 0.5520 N-N= 1.440466468585D+02 E-N=-2.461432315417D+02 KE=-2.102708733112D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.020 60.149 -7.643 -0.027 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004936 -0.000036981 -0.000012663 2 1 -0.000005324 0.000000810 -0.000001708 3 1 0.000008573 -0.000003201 0.000003326 4 6 -0.000013430 0.000021690 0.000002837 5 1 0.000008740 0.000001248 0.000004498 6 1 0.000005589 -0.000002399 0.000002481 7 6 -0.000017685 -0.000009757 0.000025445 8 1 0.000004906 0.000000071 0.000009494 9 1 -0.000006708 0.000001677 -0.000000839 10 6 0.000011371 0.000018424 -0.000028445 11 1 -0.000002043 0.000000389 -0.000002774 12 6 0.000008558 -0.000000944 -0.000002816 13 1 0.000002517 0.000000684 0.000001174 14 6 -0.000003779 0.000011540 0.000009245 15 1 -0.000000406 -0.000001541 -0.000007889 16 1 0.000004057 -0.000001709 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036981 RMS 0.000010603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464920 -0.702347 -0.243097 2 1 0 -2.016858 -1.249932 0.511243 3 1 0 -1.326135 -1.244483 -1.171237 4 6 0 -1.468870 0.693979 -0.243390 5 1 0 -1.333190 1.236402 -1.171859 6 1 0 -2.024639 1.238667 0.510293 7 6 0 0.340351 -1.404678 0.509164 8 1 0 0.053969 -1.044558 1.493205 9 1 0 0.242134 -2.477044 0.401095 10 6 0 1.237594 -0.695950 -0.283093 11 1 0 1.829246 -1.219700 -1.033198 12 6 0 1.233015 0.703467 -0.282955 13 1 0 1.821081 1.231246 -1.033038 14 6 0 0.331164 1.406158 0.509587 15 1 0 0.047540 1.043948 1.493711 16 1 0 0.226255 2.477966 0.402036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083289 0.000000 3 H 1.083798 1.818755 0.000000 4 C 1.396331 2.156050 2.153812 0.000000 5 H 2.153764 3.079301 2.480895 1.083830 0.000000 6 H 2.156018 2.488611 3.079201 1.083329 1.818720 7 C 2.078020 2.362284 2.372042 2.871232 3.549913 8 H 2.332140 2.301033 3.007309 2.890901 3.772209 9 H 2.545303 2.573127 2.539863 3.660366 4.329609 10 C 2.702818 3.395486 2.768103 3.042766 3.336589 11 H 3.426871 4.144723 3.158496 3.894038 4.006578 12 C 3.042491 3.874041 3.336585 2.702190 2.767594 13 H 3.893660 4.823984 4.006657 3.425781 3.157329 14 C 2.870234 3.545141 3.549325 2.077088 2.371951 15 H 2.890256 3.238652 3.771716 2.332272 3.008109 16 H 3.659325 4.352092 4.329171 2.544136 2.539782 6 7 8 9 10 6 H 0.000000 7 C 3.546892 0.000000 8 H 3.240346 1.086295 0.000000 9 H 4.353928 1.082264 1.811111 0.000000 10 C 3.874838 1.391046 2.162806 2.152057 0.000000 11 H 4.824765 2.151722 3.092732 2.481337 1.089506 12 C 3.395289 2.422514 2.756897 3.400796 1.399425 13 H 4.143849 3.393971 3.831954 4.277993 2.148711 14 C 2.361750 2.810851 2.655250 3.885737 2.422564 15 H 2.301945 2.655341 2.088516 3.691755 2.756902 16 H 2.571790 3.885796 3.691681 4.955035 3.400875 11 12 13 14 15 11 H 0.000000 12 C 2.148704 0.000000 13 H 2.450960 1.089494 0.000000 14 C 3.394048 1.391126 2.151775 0.000000 15 H 3.831951 2.162827 3.092732 1.086343 0.000000 16 H 4.278109 2.152121 2.481374 1.082287 1.811105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150038 3.9046023 2.4735831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1641207395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.050554 -0.000153 0.008198 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550419766 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-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=5.57D-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=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-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 0.014014271 -0.008154152 0.005639408 2 1 -0.000804411 0.000321387 -0.000483765 3 1 -0.000851307 0.000315341 -0.000219901 4 6 0.013967938 0.008220582 0.005667139 5 1 -0.000846767 -0.000322061 -0.000217522 6 1 -0.000792879 -0.000329405 -0.000481109 7 6 -0.015837232 0.003612753 -0.003184849 8 1 0.001156491 -0.000420070 0.000488565 9 1 -0.000265643 0.000205713 -0.000174896 10 6 0.002128204 0.005721296 -0.002636769 11 1 0.000439866 -0.000179519 0.000565209 12 6 0.002163456 -0.005688861 -0.002613657 13 1 0.000444140 0.000183378 0.000569730 14 6 -0.015812059 -0.003705725 -0.003212812 15 1 0.001146864 0.000425817 0.000469498 16 1 -0.000250931 -0.000206476 -0.000174270 ------------------------------------------------------------------- Cartesian Forces: Max 0.015837232 RMS 0.005070776 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 = 0.000020172 at pt 45 Maximum DWI gradient std dev = 0.028272643 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449476 -0.710994 -0.236848 2 1 0 -2.028809 -1.246646 0.505810 3 1 0 -1.337472 -1.241236 -1.175677 4 6 0 -1.453474 0.702693 -0.237113 5 1 0 -1.344483 1.233076 -1.176260 6 1 0 -2.036494 1.235272 0.504918 7 6 0 0.323048 -1.400710 0.505397 8 1 0 0.068849 -1.049586 1.501871 9 1 0 0.239136 -2.474783 0.398925 10 6 0 1.239849 -0.689764 -0.285913 11 1 0 1.835599 -1.222463 -1.025901 12 6 0 1.235325 0.697308 -0.285758 13 1 0 1.827500 1.234063 -1.025671 14 6 0 0.313892 1.402101 0.505787 15 1 0 0.062267 1.049038 1.502260 16 1 0 0.223425 2.475724 0.399885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083554 0.000000 3 H 1.084021 1.818069 0.000000 4 C 1.413693 2.163993 2.161763 0.000000 5 H 2.161696 3.073545 2.474322 1.084058 0.000000 6 H 2.163968 2.481929 3.073455 1.083588 1.818033 7 C 2.041685 2.356899 2.368284 2.851605 3.541957 8 H 2.333045 2.330481 3.030468 2.900348 3.792156 9 H 2.523205 2.581341 2.546900 3.655929 4.328657 10 C 2.689857 3.408969 2.781795 3.032376 3.341977 11 H 3.417005 4.156967 3.176659 3.891839 4.020598 12 C 3.032138 3.880735 3.342034 2.689244 2.781268 13 H 3.891537 4.834302 4.020778 3.415987 3.175556 14 C 2.850640 3.536115 3.541406 2.040749 2.368135 15 H 2.899582 3.261239 3.791566 2.332990 3.031053 16 H 3.655024 4.351990 4.328347 2.522181 2.546909 6 7 8 9 10 6 H 0.000000 7 C 3.537773 0.000000 8 H 3.262969 1.086677 0.000000 9 H 4.353646 1.082594 1.810158 0.000000 10 C 3.881444 1.404328 2.167230 2.157944 0.000000 11 H 4.834974 2.159734 3.088838 2.479340 1.089159 12 C 3.408720 2.420713 2.758246 3.394605 1.387080 13 H 4.156099 3.398466 3.833585 4.278774 2.143289 14 C 2.356300 2.802826 2.657630 3.879076 2.420761 15 H 2.331132 2.657632 2.098635 3.696748 2.758205 16 H 2.580115 3.879149 3.696766 4.950532 3.394665 11 12 13 14 15 11 H 0.000000 12 C 2.143283 0.000000 13 H 2.456540 1.089151 0.000000 14 C 3.398529 1.404391 2.159771 0.000000 15 H 3.833539 2.167206 3.088805 1.086704 0.000000 16 H 4.278850 2.157964 2.479312 1.082620 1.810148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259569 3.9383184 2.4886101 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2401484486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000201 -0.000001 0.000167 Rot= 1.000000 -0.000001 0.000054 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293425987 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-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=5.98D-07 Max=6.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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 0.029532651 -0.016191736 0.012067302 2 1 -0.001763403 0.000639325 -0.000961821 3 1 -0.001761326 0.000630688 -0.000543642 4 6 0.029449443 0.016346820 0.012098097 5 1 -0.001753314 -0.000640824 -0.000539619 6 1 -0.001759864 -0.000653901 -0.000960330 7 6 -0.032933341 0.007767222 -0.007404015 8 1 0.002361349 -0.000863881 0.001121274 9 1 -0.000498045 0.000407014 -0.000361397 10 6 0.003994164 0.010468806 -0.005174464 11 1 0.001041275 -0.000449682 0.001252010 12 6 0.004075724 -0.010435121 -0.005168929 13 1 0.001043496 0.000456495 0.001256079 14 6 -0.032891262 -0.007950925 -0.007438585 15 1 0.002348023 0.000877221 0.001116788 16 1 -0.000485571 -0.000407520 -0.000358748 ------------------------------------------------------------------- Cartesian Forces: Max 0.032933341 RMS 0.010511781 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 = 0.000013472 at pt 17 Maximum DWI gradient std dev = 0.010506533 at pt 13 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433854 -0.719475 -0.230426 2 1 0 -2.040224 -1.242813 0.500151 3 1 0 -1.348355 -1.237422 -1.179490 4 6 0 -1.437897 0.711257 -0.230676 5 1 0 -1.355317 1.229200 -1.180048 6 1 0 -2.047891 1.231346 0.499263 7 6 0 0.305661 -1.396663 0.501379 8 1 0 0.083391 -1.054862 1.509422 9 1 0 0.236064 -2.472439 0.396685 10 6 0 1.241930 -0.684400 -0.288643 11 1 0 1.842531 -1.225507 -1.017884 12 6 0 1.237446 0.691960 -0.288485 13 1 0 1.834439 1.237151 -1.017635 14 6 0 0.296527 1.397956 0.501754 15 1 0 0.076734 1.054398 1.509779 16 1 0 0.220423 2.473378 0.397661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084117 0.000000 3 H 1.084575 1.816565 0.000000 4 C 1.430738 2.171473 2.169243 0.000000 5 H 2.169167 3.066434 2.466632 1.084616 0.000000 6 H 2.171448 2.474171 3.066329 1.084157 1.816521 7 C 2.005002 2.350925 2.363567 2.831823 3.532874 8 H 2.332721 2.358748 3.051798 2.908854 3.810520 9 H 2.500955 2.589242 2.553425 3.651252 4.326744 10 C 2.676647 3.421484 2.794462 3.022033 3.346962 11 H 3.407471 4.168995 3.194998 3.889981 4.034614 12 C 3.021815 3.886955 3.347054 2.676036 2.793909 13 H 3.889708 4.844266 4.034835 3.406472 3.193898 14 C 2.830870 3.526198 3.532342 2.004055 2.363371 15 H 2.908061 3.282993 3.809920 2.332603 3.052294 16 H 3.650403 4.350990 4.326489 2.499981 2.553449 6 7 8 9 10 6 H 0.000000 7 C 3.527838 0.000000 8 H 3.284742 1.087374 0.000000 9 H 4.352585 1.083097 1.808595 0.000000 10 C 3.887646 1.417057 2.170827 2.162989 0.000000 11 H 4.844919 2.167815 3.083985 2.477212 1.088720 12 C 3.421245 2.419598 2.759656 3.389048 1.376367 13 H 4.168153 3.403166 3.834776 4.279738 2.138891 14 C 2.350332 2.794634 2.660289 3.872293 2.419652 15 H 2.359340 2.660259 2.109271 3.701749 2.759605 16 H 2.588092 3.872369 3.701793 4.945842 3.389107 11 12 13 14 15 11 H 0.000000 12 C 2.138885 0.000000 13 H 2.462671 1.088712 0.000000 14 C 3.403231 1.417122 2.167850 0.000000 15 H 3.834721 2.170799 3.083950 1.087408 0.000000 16 H 4.279807 2.163003 2.477169 1.083125 1.808579 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371974 3.9731579 2.5035016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3265183565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000156 -0.000001 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) = 0.100372339089 A.U. after 13 cycles NFock= 12 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.29D-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=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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 0.042019552 -0.021832381 0.017429498 2 1 -0.002374747 0.000968246 -0.001338196 3 1 -0.002320342 0.000957484 -0.000667334 4 6 0.041901351 0.022057815 0.017467172 5 1 -0.002308080 -0.000970291 -0.000662095 6 1 -0.002370427 -0.000988281 -0.001338662 7 6 -0.046308161 0.011296683 -0.011325733 8 1 0.003181459 -0.001225462 0.001423608 9 1 -0.000740575 0.000572280 -0.000533947 10 6 0.004928840 0.012429961 -0.006887356 11 1 0.001586035 -0.000710192 0.001895829 12 6 0.005022784 -0.012390097 -0.006884770 13 1 0.001586470 0.000720277 0.001899342 14 6 -0.046243294 -0.011556987 -0.011364150 15 1 0.003165236 0.001244372 0.001417361 16 1 -0.000726101 -0.000573425 -0.000530570 ------------------------------------------------------------------- Cartesian Forces: Max 0.046308161 RMS 0.014733964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021083 at pt 28 Maximum DWI gradient std dev = 0.006500431 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78379 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417878 -0.727503 -0.223753 2 1 0 -2.050679 -1.238442 0.494421 3 1 0 -1.358293 -1.233077 -1.182448 4 6 0 -1.421965 0.719370 -0.223989 5 1 0 -1.365199 1.224800 -1.182982 6 1 0 -2.058327 1.226886 0.493529 7 6 0 0.288179 -1.392338 0.496906 8 1 0 0.097189 -1.060242 1.515706 9 1 0 0.232511 -2.469878 0.394174 10 6 0 1.243658 -0.680045 -0.291169 11 1 0 1.849918 -1.228882 -1.009108 12 6 0 1.239207 0.687620 -0.291011 13 1 0 1.841824 1.240573 -1.008846 14 6 0 0.279071 1.393534 0.497268 15 1 0 0.090462 1.059860 1.516036 16 1 0 0.216932 2.470811 0.395165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085021 0.000000 3 H 1.085473 1.814198 0.000000 4 C 1.446878 2.178169 2.175947 0.000000 5 H 2.175864 3.057961 2.457887 1.085518 0.000000 6 H 2.178142 2.465340 3.057836 1.085063 1.814145 7 C 1.967736 2.343916 2.357215 2.811333 3.522087 8 H 2.330635 2.384977 3.070559 2.915714 3.826606 9 H 2.478203 2.596043 2.558529 3.645644 4.323279 10 C 2.662812 3.432435 2.805418 3.011382 3.351104 11 H 3.398036 4.180352 3.212893 3.888099 4.048180 12 C 3.011178 3.892295 3.351229 2.662205 2.804835 13 H 3.887846 4.853545 4.048435 3.397053 3.211785 14 C 2.810392 3.514973 3.521575 1.966782 2.356975 15 H 2.914897 3.303086 3.825999 2.330463 3.070970 16 H 3.644841 4.348616 4.323075 2.477273 2.558560 6 7 8 9 10 6 H 0.000000 7 C 3.516595 0.000000 8 H 3.304853 1.088448 0.000000 9 H 4.350158 1.083856 1.806438 0.000000 10 C 3.892973 1.428764 2.173416 2.166937 0.000000 11 H 4.854183 2.175736 3.078179 2.474930 1.088214 12 C 3.432206 2.418986 2.761060 3.384185 1.367672 13 H 4.179533 3.407833 3.835474 4.280864 2.135798 14 C 2.343334 2.785887 2.662952 3.865067 2.419047 15 H 2.385522 2.662893 2.120113 3.706454 2.761000 16 H 2.594962 3.865145 3.706519 4.940713 3.384244 11 12 13 14 15 11 H 0.000000 12 C 2.135792 0.000000 13 H 2.469468 1.088206 0.000000 14 C 3.407901 1.428831 2.175770 0.000000 15 H 3.835411 2.173384 3.078142 1.088486 0.000000 16 H 4.280928 2.166945 2.474875 1.083887 1.806413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498673 4.0104234 2.5188596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4341561823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915975568404E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 0.050582633 -0.024338154 0.021314554 2 1 -0.002532632 0.001259974 -0.001560689 3 1 -0.002456525 0.001245879 -0.000579598 4 6 0.050442058 0.024608656 0.021354621 5 1 -0.002441007 -0.001258895 -0.000573700 6 1 -0.002527032 -0.001281927 -0.001561800 7 6 -0.054856340 0.014093606 -0.014742880 8 1 0.003514004 -0.001447038 0.001372604 9 1 -0.001012507 0.000719888 -0.000703024 10 6 0.004756230 0.011863885 -0.007530809 11 1 0.001976931 -0.000921292 0.002426720 12 6 0.004845337 -0.011824207 -0.007529447 13 1 0.001975620 0.000933605 0.002429747 14 6 -0.054765839 -0.014399475 -0.014782922 15 1 0.003495507 0.001467861 0.001366019 16 1 -0.000996437 -0.000722367 -0.000699396 ------------------------------------------------------------------- Cartesian Forces: Max 0.054856340 RMS 0.017438191 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 = 0.000018822 at pt 45 Maximum DWI gradient std dev = 0.004529677 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04504 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401569 -0.735002 -0.216831 2 1 0 -2.059861 -1.233582 0.488765 3 1 0 -1.367003 -1.228250 -1.184455 4 6 0 -1.405701 0.726956 -0.217055 5 1 0 -1.373849 1.219928 -1.184968 6 1 0 -2.067488 1.221946 0.487869 7 6 0 0.270652 -1.387729 0.491959 8 1 0 0.109942 -1.065613 1.520607 9 1 0 0.228326 -2.467080 0.391328 10 6 0 1.245002 -0.676619 -0.293473 11 1 0 1.857626 -1.232556 -0.999585 12 6 0 1.240576 0.684206 -0.293315 13 1 0 1.849525 1.244294 -0.999313 14 6 0 0.261576 1.388827 0.492308 15 1 0 0.103147 1.065306 1.520913 16 1 0 0.212807 2.468001 0.392331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086184 0.000000 3 H 1.086640 1.811007 0.000000 4 C 1.461964 2.183992 2.181787 0.000000 5 H 2.181699 3.048230 2.448188 1.086688 0.000000 6 H 2.183963 2.455540 3.048083 1.086230 1.810945 7 C 1.929963 2.335608 2.348981 2.790117 3.509464 8 H 2.326513 2.408518 3.086289 2.920608 3.839983 9 H 2.454894 2.601309 2.561809 3.638961 4.318066 10 C 2.648324 3.441544 2.814377 3.000348 3.354107 11 H 3.388601 4.190692 3.229927 3.886045 4.060970 12 C 3.000155 3.896466 3.354265 2.647721 2.813763 13 H 3.885808 4.861846 4.061257 3.387634 3.228808 14 C 2.789190 3.502301 3.508974 1.929011 2.348701 15 H 2.919766 3.320967 3.839370 2.326292 3.086618 16 H 3.638203 4.344656 4.317908 2.454009 2.561842 6 7 8 9 10 6 H 0.000000 7 C 3.503901 0.000000 8 H 3.322751 1.089819 0.000000 9 H 4.346147 1.084858 1.803718 0.000000 10 C 3.897131 1.439422 2.174985 2.169869 0.000000 11 H 4.862471 2.183408 3.071423 2.472510 1.087644 12 C 3.441323 2.418744 2.762338 3.379939 1.360832 13 H 4.189893 3.412372 3.835599 4.282110 2.133909 14 C 2.335039 2.776571 2.665458 3.857372 2.418811 15 H 2.409019 2.665368 2.130930 3.710712 2.762270 16 H 2.600294 3.857451 3.710797 4.935105 3.379998 11 12 13 14 15 11 H 0.000000 12 C 2.133904 0.000000 13 H 2.476864 1.087636 0.000000 14 C 3.412444 1.439492 2.183439 0.000000 15 H 3.835529 2.174949 3.071387 1.089859 0.000000 16 H 4.282170 2.169872 2.472444 1.084891 1.803683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643265 4.0504214 2.5348405 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5667578087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 -0.000001 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817200638873E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.89D-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 0.055917603 -0.024574400 0.023937345 2 1 -0.002362531 0.001487801 -0.001639660 3 1 -0.002283906 0.001471877 -0.000368205 4 6 0.055763870 0.024869682 0.023976305 5 1 -0.002266346 -0.001483395 -0.000362156 6 1 -0.002355566 -0.001509373 -0.001640872 7 6 -0.059579407 0.016176365 -0.017585671 8 1 0.003475307 -0.001546205 0.001108641 9 1 -0.001293289 0.000843472 -0.000865134 10 6 0.003875400 0.010044934 -0.007434287 11 1 0.002221589 -0.001078556 0.002843968 12 6 0.003951993 -0.010010132 -0.007433627 13 1 0.002218865 0.001092178 0.002846466 14 6 -0.059463073 -0.016503446 -0.017623850 15 1 0.003455674 0.001566633 0.001102258 16 1 -0.001276183 -0.000847436 -0.000861522 ------------------------------------------------------------------- Cartesian Forces: Max 0.059579407 RMS 0.018979319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303630 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30629 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384976 -0.741944 -0.209677 2 1 0 -2.067576 -1.228306 0.483327 3 1 0 -1.374296 -1.223007 -1.185498 4 6 0 -1.389153 0.733985 -0.209891 5 1 0 -1.381080 1.214649 -1.185990 6 1 0 -2.075178 1.216598 0.482427 7 6 0 0.253135 -1.382862 0.486545 8 1 0 0.121436 -1.070885 1.524102 9 1 0 0.223426 -2.464051 0.388097 10 6 0 1.245958 -0.673986 -0.295553 11 1 0 1.865550 -1.236487 -0.989319 12 6 0 1.241553 0.681581 -0.295395 13 1 0 1.857438 1.248274 -0.989039 14 6 0 0.244096 1.383865 0.486884 15 1 0 0.114573 1.070646 1.524386 16 1 0 0.207967 2.464957 0.389113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087542 0.000000 3 H 1.088009 1.807109 0.000000 4 C 1.475934 2.188925 2.186743 0.000000 5 H 2.186654 3.037420 2.437665 1.088059 0.000000 6 H 2.188898 2.444916 3.037249 1.087589 1.807039 7 C 1.891800 2.325854 2.338763 2.768244 3.495010 8 H 2.320230 2.428943 3.098756 2.923382 3.850430 9 H 2.431038 2.604769 2.563027 3.631175 4.311035 10 C 2.633212 3.448686 2.821198 2.988901 3.355763 11 H 3.379102 4.199790 3.245808 3.883730 4.072758 12 C 2.988716 3.899284 3.355951 2.632617 2.820554 13 H 3.883506 4.868988 4.073074 3.378153 3.244675 14 C 2.767334 3.488163 3.494544 1.890857 2.338448 15 H 2.922516 3.336279 3.849811 2.319967 3.099008 16 H 3.630458 4.339028 4.310920 2.430198 2.563063 6 7 8 9 10 6 H 0.000000 7 C 3.489735 0.000000 8 H 3.338079 1.091421 0.000000 9 H 4.340467 1.086068 1.800506 0.000000 10 C 3.899936 1.449097 2.175598 2.171931 0.000000 11 H 4.869599 2.190772 3.063763 2.469971 1.087020 12 C 3.448471 2.418745 2.763398 3.376203 1.355574 13 H 4.199009 3.416725 3.835111 4.283440 2.133052 14 C 2.325302 2.766742 2.667708 3.849240 2.418819 15 H 2.429401 2.667586 2.141542 3.714443 2.763322 16 H 2.603816 3.849317 3.714548 4.929032 3.376263 11 12 13 14 15 11 H 0.000000 12 C 2.133047 0.000000 13 H 2.484775 1.087013 0.000000 14 C 3.416802 1.449167 2.190800 0.000000 15 H 3.835035 2.175559 3.063729 1.091463 0.000000 16 H 4.283497 2.171930 2.469893 1.086105 1.800464 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807551 4.0932495 2.5515103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7260467612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 -0.000001 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) = 0.712759140080E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-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 0.058771188 -0.023462260 0.025551390 2 1 -0.002000832 0.001645759 -0.001605389 3 1 -0.001927816 0.001631799 -0.000110950 4 6 0.058609412 0.023766808 0.025586327 5 1 -0.001909380 -0.001640952 -0.000105165 6 1 -0.001992773 -0.001665590 -0.001606400 7 6 -0.061544317 0.017555515 -0.019800931 8 1 0.003199902 -0.001557319 0.000750566 9 1 -0.001557264 0.000934616 -0.001013977 10 6 0.002677520 0.007940681 -0.006938495 11 1 0.002350149 -0.001185545 0.003164664 12 6 0.002740504 -0.007912943 -0.006938394 13 1 0.002346387 0.001199739 0.003166618 14 6 -0.061403258 -0.017886314 -0.019834163 15 1 0.003180196 0.001575973 0.000744831 16 1 -0.001539619 -0.000939967 -0.001010534 ------------------------------------------------------------------- Cartesian Forces: Max 0.061544317 RMS 0.019695878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475661 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56754 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368156 -0.748329 -0.202314 2 1 0 -2.073740 -1.222692 0.478231 3 1 0 -1.380085 -1.217409 -1.185626 4 6 0 -1.372380 0.740456 -0.202519 5 1 0 -1.386808 1.209024 -1.186098 6 1 0 -2.081315 1.210919 0.477328 7 6 0 0.235675 -1.377784 0.480690 8 1 0 0.131551 -1.076008 1.526245 9 1 0 0.217782 -2.460823 0.384450 10 6 0 1.246540 -0.671988 -0.297424 11 1 0 1.873614 -1.240636 -0.978295 12 6 0 1.242151 0.679590 -0.297266 13 1 0 1.865487 1.252471 -0.978010 14 6 0 0.226679 1.378694 0.481021 15 1 0 0.124624 1.075828 1.526510 16 1 0 0.202383 2.461709 0.385477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089041 0.000000 3 H 1.089532 1.802666 0.000000 4 C 1.488791 2.193006 2.190844 0.000000 5 H 2.190756 3.025741 2.426443 1.089583 0.000000 6 H 2.192980 2.433623 3.025544 1.089090 1.802590 7 C 1.853371 2.314619 2.326588 2.745826 3.478823 8 H 2.311798 2.446050 3.107938 2.924034 3.857925 9 H 2.406684 2.606308 2.562108 3.622339 4.302221 10 C 2.617539 3.453864 2.825871 2.977037 3.355960 11 H 3.369508 4.207540 3.260381 3.881112 4.083426 12 C 2.976856 3.900668 3.356176 2.616956 2.825199 13 H 3.880896 4.874893 4.083767 3.368580 3.259234 14 C 2.744937 3.472628 3.478385 1.852449 2.326245 15 H 2.923144 3.348863 3.857300 2.311501 3.108120 16 H 3.621662 4.331760 4.302149 2.405895 2.562147 6 7 8 9 10 6 H 0.000000 7 C 3.474168 0.000000 8 H 3.350677 1.093204 0.000000 9 H 4.333148 1.087454 1.796899 0.000000 10 C 3.901307 1.457895 2.175362 2.173299 0.000000 11 H 4.875492 2.197792 3.055259 2.467328 1.086356 12 C 3.453655 2.418883 2.764190 3.372872 1.351585 13 H 4.206778 3.420868 3.834011 4.284832 2.133034 14 C 2.314087 2.756493 2.669664 3.840742 2.418965 15 H 2.446466 2.669510 2.151846 3.717644 2.764107 16 H 2.605415 3.840818 3.717769 4.922557 3.372932 11 12 13 14 15 11 H 0.000000 12 C 2.133029 0.000000 13 H 2.493121 1.086349 0.000000 14 C 3.420949 1.457965 2.197816 0.000000 15 H 3.833930 2.175323 3.055230 1.093248 0.000000 16 H 4.284886 2.173294 2.467239 1.087492 1.796850 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991906 4.1388638 2.5688689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9121927027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 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) = 0.606446662273E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-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 0.059635927 -0.021593722 0.026321720 2 1 -0.001548823 0.001736840 -0.001487961 3 1 -0.001484082 0.001730514 0.000141485 4 6 0.059468641 0.021895191 0.026350170 5 1 -0.001465777 -0.001737070 0.000146698 6 1 -0.001540120 -0.001754253 -0.001488598 7 6 -0.061441800 0.018245625 -0.021356156 8 1 0.002790871 -0.001511087 0.000374979 9 1 -0.001783475 0.000988249 -0.001145029 10 6 0.001406777 0.006022804 -0.006256238 11 1 0.002389884 -0.001247468 0.003403781 12 6 0.001458153 -0.006002701 -0.006256652 13 1 0.002385474 0.001261668 0.003405177 14 6 -0.061277926 -0.018567122 -0.021381777 15 1 0.002771991 0.001527269 0.000370221 16 1 -0.001765716 -0.000994738 -0.001141821 ------------------------------------------------------------------- Cartesian Forces: Max 0.061441800 RMS 0.019788557 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= -0.0038877960 Current lowest Hessian eigenvalue = 0.0003117518 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967214 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 = 1.82879 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351167 -0.754178 -0.194765 2 1 0 -2.078359 -1.216804 0.473573 3 1 0 -1.384368 -1.211503 -1.184925 4 6 0 -1.355440 0.746390 -0.194963 5 1 0 -1.391030 1.203099 -1.185380 6 1 0 -2.085904 1.204976 0.472669 7 6 0 0.218314 -1.372551 0.474428 8 1 0 0.140258 -1.080970 1.527138 9 1 0 0.211398 -2.457442 0.380354 10 6 0 1.246769 -0.670478 -0.299104 11 1 0 1.881778 -1.244973 -0.966476 12 6 0 1.242393 0.678085 -0.298946 13 1 0 1.873635 1.256856 -0.966187 14 6 0 0.209368 1.373372 0.474753 15 1 0 0.133269 1.080841 1.527388 16 1 0 0.196059 2.458304 0.381392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090645 0.000000 3 H 1.091176 1.797851 0.000000 4 C 1.500574 2.196288 2.194130 0.000000 5 H 2.194047 3.013383 2.414611 1.091227 0.000000 6 H 2.196268 2.421792 3.013161 1.090693 1.797771 7 C 1.814794 2.301949 2.312570 2.722994 3.461059 8 H 2.301323 2.459819 3.113970 2.922667 3.862586 9 H 2.381907 2.605928 2.559088 3.612548 4.291720 10 C 2.601377 3.457163 2.828474 2.964768 3.354662 11 H 3.359814 4.213931 3.273614 3.878187 4.092950 12 C 2.964589 3.900614 3.354903 2.600810 2.827777 13 H 3.877976 4.879566 4.093315 3.358911 3.272457 14 C 2.722130 3.455822 3.460651 1.813904 2.312209 15 H 2.921755 3.358719 3.861956 2.301000 3.114088 16 H 3.611912 4.322950 4.291688 2.381173 2.559134 6 7 8 9 10 6 H 0.000000 7 C 3.457322 0.000000 8 H 3.360544 1.095130 0.000000 9 H 4.324283 1.088984 1.793000 0.000000 10 C 3.901240 1.465939 2.174403 2.174142 0.000000 11 H 4.880152 2.204448 3.045964 2.464589 1.085664 12 C 3.456959 2.419081 2.764699 3.369855 1.348570 13 H 4.213188 3.424798 3.832323 4.286282 2.133677 14 C 2.301442 2.745937 2.671345 3.831977 2.419169 15 H 2.460197 2.671159 2.161822 3.720381 2.764611 16 H 2.605095 3.832049 3.720526 4.915770 3.369917 11 12 13 14 15 11 H 0.000000 12 C 2.133673 0.000000 13 H 2.501842 1.085658 0.000000 14 C 3.424883 1.466007 2.204466 0.000000 15 H 3.832238 2.174365 3.045944 1.095174 0.000000 16 H 4.286333 2.174133 2.464489 1.089023 1.792946 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195699 4.1871420 2.5868705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1243764366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501213715372E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-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 0.058779430 -0.019290749 0.026332075 2 1 -0.001075751 0.001767040 -0.001312806 3 1 -0.001020554 0.001775289 0.000359055 4 6 0.058608139 0.019578601 0.026352085 5 1 -0.001003213 -0.001779378 0.000363428 6 1 -0.001066908 -0.001781845 -0.001313013 7 6 -0.059644927 0.018257576 -0.022224673 8 1 0.002320731 -0.001431519 0.000027619 9 1 -0.001956413 0.001001303 -0.001255317 10 6 0.000197553 0.004447833 -0.005499862 11 1 0.002361348 -0.001269263 0.003570047 12 6 0.000240366 -0.004435005 -0.005500762 13 1 0.002356663 0.001283019 0.003570886 14 6 -0.059460920 -0.018559328 -0.022240466 15 1 0.002303385 0.001444989 0.000024076 16 1 -0.001938928 -0.001008564 -0.001252374 ------------------------------------------------------------------- Cartesian Forces: Max 0.059644927 RMS 0.019354623 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660577 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.09006 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334059 -0.759513 -0.187048 2 1 0 -2.081493 -1.210688 0.469425 3 1 0 -1.387202 -1.205304 -1.183499 4 6 0 -1.338382 0.751807 -0.187242 5 1 0 -1.393806 1.196889 -1.183940 6 1 0 -2.089008 1.198811 0.468520 7 6 0 0.201088 -1.367224 0.467789 8 1 0 0.147588 -1.085806 1.526903 9 1 0 0.204287 -2.453961 0.375762 10 6 0 1.246664 -0.669333 -0.300615 11 1 0 1.890042 -1.249481 -0.953774 12 6 0 1.242300 0.676943 -0.300457 13 1 0 1.881883 1.261413 -0.953483 14 6 0 0.192199 1.367960 0.468111 15 1 0 0.140541 1.085719 1.527142 16 1 0 0.189009 2.454797 0.376810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092325 0.000000 3 H 1.092918 1.792827 0.000000 4 C 1.511326 2.198820 2.196633 0.000000 5 H 2.196559 3.000493 2.402202 1.092968 0.000000 6 H 2.198807 2.409511 3.000245 1.092372 1.792746 7 C 1.776176 2.287943 2.296875 2.699875 3.441885 8 H 2.288967 2.470355 3.117072 2.919455 3.864616 9 H 2.356781 2.603707 2.554071 3.601909 4.279635 10 C 2.584794 3.458707 2.829134 2.952111 3.351885 11 H 3.350039 4.219016 3.285583 3.874978 4.101385 12 C 2.951931 3.899163 3.352149 2.584250 2.828417 13 H 3.874770 4.883062 4.101770 3.349169 3.284419 14 C 2.699043 3.437892 3.441512 1.775333 2.296508 15 H 2.918523 3.365960 3.863983 2.288629 3.117137 16 H 3.601314 4.312718 4.279643 2.356110 2.554129 6 7 8 9 10 6 H 0.000000 7 C 3.439343 0.000000 8 H 3.367790 1.097170 0.000000 9 H 4.313995 1.090631 1.788907 0.000000 10 C 3.899775 1.473338 2.172841 2.174610 0.000000 11 H 4.883636 2.210717 3.035901 2.461748 1.084954 12 C 3.458510 2.419286 2.764945 3.367091 1.346284 13 H 4.218292 3.428529 3.830081 4.287799 2.134835 14 C 2.287469 2.735198 2.672825 3.823055 2.419380 15 H 2.470700 2.672606 2.171536 3.722777 2.764853 16 H 2.602935 3.823123 3.722942 4.908782 3.367154 11 12 13 14 15 11 H 0.000000 12 C 2.134831 0.000000 13 H 2.510907 1.084948 0.000000 14 C 3.428618 1.473402 2.210727 0.000000 15 H 3.829994 2.172806 3.035892 1.097212 0.000000 16 H 4.287849 2.174598 2.461639 1.090670 1.788851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417754 4.2379371 2.6054435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3613013423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 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) = 0.399647047202E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=4.00D-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=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056307076 -0.016708030 0.025607071 2 1 -0.000628171 0.001742472 -0.001100315 3 1 -0.000584537 0.001772678 0.000524874 4 6 0.056133504 0.016972832 0.025617276 5 1 -0.000568802 -0.001774773 0.000528277 6 1 -0.000619686 -0.001754808 -0.001100088 7 6 -0.056315456 0.017587710 -0.022372099 8 1 0.001839766 -0.001336748 -0.000264900 9 1 -0.002064513 0.000971539 -0.001342757 10 6 -0.000875771 0.003221145 -0.004722593 11 1 0.002278996 -0.001254265 0.003666220 12 6 -0.000838473 -0.003214709 -0.004723883 13 1 0.002274409 0.001267216 0.003666510 14 6 -0.056115157 -0.017860682 -0.022376416 15 1 0.001824483 0.001347580 -0.000267090 16 1 -0.002047669 -0.000979157 -0.001340087 ------------------------------------------------------------------- Cartesian Forces: Max 0.056315456 RMS 0.018427231 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488897 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35133 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316877 -0.764345 -0.179178 2 1 0 -2.083235 -1.204358 0.465842 3 1 0 -1.388683 -1.198792 -1.181455 4 6 0 -1.321255 0.756718 -0.179370 5 1 0 -1.395232 1.190371 -1.181884 6 1 0 -2.090720 1.192439 0.464938 7 6 0 0.184032 -1.361872 0.460792 8 1 0 0.153621 -1.090596 1.525660 9 1 0 0.196448 -2.450444 0.370591 10 6 0 1.246240 -0.668457 -0.301976 11 1 0 1.898455 -1.254166 -0.940035 12 6 0 1.241887 0.676068 -0.301819 13 1 0 1.890279 1.266144 -0.939744 14 6 0 0.175207 1.362527 0.461115 15 1 0 0.146522 1.090546 1.525892 16 1 0 0.181231 2.451252 0.371648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094059 0.000000 3 H 1.094741 1.787741 0.000000 4 C 1.521069 2.200620 2.198349 0.000000 5 H 2.198289 2.987152 2.389172 1.094789 0.000000 6 H 2.200618 2.396809 2.986879 1.094103 1.787661 7 C 1.737621 2.272737 2.279693 2.676587 3.421462 8 H 2.274923 2.477838 3.117511 2.914610 3.864266 9 H 2.331379 2.599761 2.547179 3.590511 4.266047 10 C 2.567847 3.458631 2.827995 2.939079 3.347663 11 H 3.340238 4.222893 3.296457 3.871537 4.108847 12 C 2.938895 3.896375 3.347948 2.567333 2.827264 13 H 3.871330 4.885475 4.109249 3.339406 3.295293 14 C 2.675794 3.418988 3.421131 1.736843 2.279334 15 H 2.913661 3.370772 3.863631 2.274583 3.117535 16 H 3.589958 4.301181 4.266096 2.330779 2.547257 6 7 8 9 10 6 H 0.000000 7 C 3.420382 0.000000 8 H 3.372602 1.099299 0.000000 9 H 4.302399 1.092374 1.784714 0.000000 10 C 3.896971 1.480177 2.170776 2.174831 0.000000 11 H 4.886035 2.216566 3.025038 2.458790 1.084232 12 C 3.458443 2.419469 2.764978 3.364544 1.344531 13 H 4.222193 3.432091 3.827325 4.289414 2.136402 14 C 2.272305 2.724413 2.674235 3.814105 2.419568 15 H 2.478156 2.673985 2.181153 3.725026 2.764882 16 H 2.599053 3.814167 3.725210 4.901720 3.364609 11 12 13 14 15 11 H 0.000000 12 C 2.136399 0.000000 13 H 2.520323 1.084228 0.000000 14 C 3.432183 1.480236 2.216566 0.000000 15 H 3.827237 2.170748 3.025043 1.099340 0.000000 16 H 4.289463 2.174817 2.458674 1.092412 1.784659 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656646 4.2911090 2.6245000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215168005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 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) = 0.304265208542E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-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=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052208814 -0.013905219 0.024129335 2 1 -0.000237929 0.001667467 -0.000866253 3 1 -0.000209263 0.001726724 0.000629753 4 6 0.052036083 0.014138144 0.024129255 5 1 -0.000195593 -0.001727449 0.000632123 6 1 -0.000230244 -0.001677686 -0.000865630 7 6 -0.051479438 0.016212637 -0.021750011 8 1 0.001383226 -0.001240435 -0.000487307 9 1 -0.002098240 0.000896749 -0.001405588 10 6 -0.001765981 0.002290258 -0.003944566 11 1 0.002152450 -0.001203455 0.003689287 12 6 -0.001731549 -0.002288992 -0.003946075 13 1 0.002148337 0.001215299 0.003689051 14 6 -0.051268613 -0.016448665 -0.021742073 15 1 0.001370359 0.001248908 -0.000488103 16 1 -0.002082420 -0.000904284 -0.001403198 ------------------------------------------------------------------- Cartesian Forces: Max 0.052208814 RMS 0.016999902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431118 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61261 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299666 -0.768661 -0.171157 2 1 0 -2.083685 -1.197794 0.462878 3 1 0 -1.388927 -1.191895 -1.178890 4 6 0 -1.304103 0.761108 -0.171351 5 1 0 -1.395425 1.183472 -1.179311 6 1 0 -2.091142 1.185835 0.461978 7 6 0 0.167189 -1.356580 0.453442 8 1 0 0.158472 -1.095493 1.523516 9 1 0 0.187845 -2.446971 0.364690 10 6 0 1.245499 -0.667774 -0.303203 11 1 0 1.907134 -1.259051 -0.924988 12 6 0 1.241158 0.675385 -0.303046 13 1 0 1.898942 1.271076 -0.924699 14 6 0 0.158439 1.357160 0.453770 15 1 0 0.151325 1.095474 1.523747 16 1 0 0.172691 2.447749 0.365756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095830 0.000000 3 H 1.096640 1.782730 0.000000 4 C 1.529775 2.201657 2.199216 0.000000 5 H 2.199174 2.973368 2.375376 1.096684 0.000000 6 H 2.201670 2.383641 2.973071 1.095869 1.782655 7 C 1.699246 2.256488 2.261223 2.653238 3.399928 8 H 2.259403 2.482476 3.115563 2.908379 3.861807 9 H 2.305764 2.594212 2.538517 3.578411 4.250977 10 C 2.550583 3.457061 2.825195 2.925672 3.342029 11 H 3.330511 4.225702 3.306508 3.867952 4.115518 12 C 2.925483 3.892303 3.342332 2.550107 2.824458 13 H 3.867743 4.886922 4.115935 3.329729 3.305352 14 C 2.652493 3.399264 3.399647 1.698553 2.260887 15 H 2.907417 3.373395 3.861176 2.259077 3.115558 16 H 3.577905 4.288432 4.251069 2.305247 2.538624 6 7 8 9 10 6 H 0.000000 7 C 3.400589 0.000000 8 H 3.375216 1.101499 0.000000 9 H 4.289584 1.094192 1.780515 0.000000 10 C 3.892883 1.486512 2.168288 2.174915 0.000000 11 H 4.887468 2.221933 3.013260 2.455682 1.083506 12 C 3.456884 2.419621 2.764878 3.362209 1.343166 13 H 4.225033 3.435522 3.824087 4.291182 2.138313 14 C 2.256110 2.713755 2.675793 3.805288 2.419725 15 H 2.482776 2.675514 2.190979 3.727421 2.764780 16 H 2.593574 3.805344 3.727624 4.894744 3.362277 11 12 13 14 15 11 H 0.000000 12 C 2.138311 0.000000 13 H 2.530140 1.083503 0.000000 14 C 3.435617 1.486563 2.221922 0.000000 15 H 3.823997 2.168268 3.013285 1.101536 0.000000 16 H 4.291232 2.174901 2.455560 1.094227 1.780462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910829 4.3465448 2.6439333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9035758993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217696632336E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046391884 -0.010894512 0.021851668 2 1 0.000072156 0.001543200 -0.000622669 3 1 0.000080872 0.001637409 0.000668882 4 6 0.046225810 0.011087321 0.021842121 5 1 0.000092189 -0.001637492 0.000670251 6 1 0.000078688 -0.001551787 -0.000621715 7 6 -0.045078104 0.014089286 -0.020295437 8 1 0.000976483 -0.001153128 -0.000630393 9 1 -0.002047914 0.000774388 -0.001441807 10 6 -0.002431811 0.001588861 -0.003166246 11 1 0.001987047 -0.001114384 0.003629566 12 6 -0.002398138 -0.001591242 -0.003167703 13 1 0.001983803 0.001124858 0.003628855 14 6 -0.044865607 -0.014281032 -0.020275789 15 1 0.000966203 0.001159658 -0.000629859 16 1 -0.002033559 -0.000781405 -0.001439725 ------------------------------------------------------------------- Cartesian Forces: Max 0.046391884 RMS 0.015041652 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509023 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87388 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282484 -0.772401 -0.162976 2 1 0 -2.082943 -1.190930 0.460618 3 1 0 -1.388064 -1.184471 -1.175893 4 6 0 -1.286985 0.764917 -0.163175 5 1 0 -1.394514 1.176047 -1.176309 6 1 0 -2.090372 1.178932 0.459723 7 6 0 0.150628 -1.351477 0.445713 8 1 0 0.162288 -1.100777 1.520547 9 1 0 0.178376 -2.443657 0.357768 10 6 0 1.244426 -0.667233 -0.304303 11 1 0 1.916310 -1.264185 -0.908155 12 6 0 1.240100 0.674842 -0.304147 13 1 0 1.908104 1.276258 -0.907870 14 6 0 0.141962 1.351990 0.446051 15 1 0 0.155099 1.100785 1.520782 16 1 0 0.163286 2.444404 0.358844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097620 0.000000 3 H 1.098612 1.777939 0.000000 4 C 1.537325 2.201818 2.199074 0.000000 5 H 2.199056 2.959061 2.360527 1.098650 0.000000 6 H 2.201849 2.369873 2.958740 1.097652 1.777871 7 C 1.661217 2.239384 2.241667 2.629943 3.377395 8 H 2.242642 2.484480 3.111492 2.901056 3.857537 9 H 2.279996 2.587174 2.528122 3.565615 4.234340 10 C 2.533043 3.454092 2.820853 2.911874 3.334978 11 H 3.321057 4.227638 3.316161 3.864369 4.121673 12 C 2.911678 3.886976 3.335300 2.532616 2.820117 13 H 3.864158 4.887559 4.122104 3.320336 3.315024 14 C 2.629258 3.378883 3.377175 1.660632 2.241375 15 H 2.900088 3.374128 3.856916 2.242348 3.111473 16 H 3.565162 4.274523 4.234481 2.279576 2.528272 6 7 8 9 10 6 H 0.000000 7 C 3.380125 0.000000 8 H 3.375929 1.103745 0.000000 9 H 4.275601 1.096066 1.776412 0.000000 10 C 3.887536 1.492350 2.165424 2.174968 0.000000 11 H 4.888088 2.226703 3.000314 2.452371 1.082781 12 C 3.453932 2.419753 2.764780 3.360122 1.342081 13 H 4.227008 3.438880 3.820389 4.293199 2.140541 14 C 2.239074 2.703481 2.677876 3.796848 2.419859 15 H 2.484772 2.677570 2.201574 3.730444 2.764680 16 H 2.586614 3.796896 3.730665 4.888084 3.360195 11 12 13 14 15 11 H 0.000000 12 C 2.140540 0.000000 13 H 2.540456 1.082780 0.000000 14 C 3.438976 1.492392 2.226678 0.000000 15 H 3.820298 2.165414 3.000361 1.103777 0.000000 16 H 4.293251 2.174956 2.452248 1.096096 1.776366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178512 4.4041624 2.6635935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059518155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142778423408E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038711914 -0.007681420 0.018709289 2 1 0.000284161 0.001366063 -0.000379121 3 1 0.000265770 0.001498674 0.000640212 4 6 0.038562452 0.007826826 0.018693004 5 1 0.000274620 -0.001498874 0.000640734 6 1 0.000289319 -0.001373543 -0.000377917 7 6 -0.037013644 0.011161676 -0.017935977 8 1 0.000638810 -0.001083483 -0.000688151 9 1 -0.001900971 0.000601749 -0.001448397 10 6 -0.002820568 0.001054254 -0.002373156 11 1 0.001783425 -0.000979394 0.003467560 12 6 -0.002786213 -0.001058414 -0.002374161 13 1 0.001781472 0.000988262 0.003466475 14 6 -0.036812989 -0.011303112 -0.017907206 15 1 0.000631084 0.001088580 -0.000686491 16 1 -0.001888640 -0.000607843 -0.001446697 ------------------------------------------------------------------- Cartesian Forces: Max 0.038711914 RMS 0.012510617 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813565 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13514 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265443 -0.775416 -0.154597 2 1 0 -2.081086 -1.183635 0.459233 3 1 0 -1.386257 -1.176254 -1.172532 4 6 0 -1.270012 0.767991 -0.154805 5 1 0 -1.392662 1.167827 -1.172946 6 1 0 -2.088489 1.171594 0.458345 7 6 0 0.134485 -1.346803 0.437516 8 1 0 0.165272 -1.107014 1.516778 9 1 0 0.167815 -2.440710 0.349216 10 6 0 1.242981 -0.666793 -0.305259 11 1 0 1.926456 -1.269644 -0.888634 12 6 0 1.238672 0.674401 -0.305103 13 1 0 1.918242 1.281766 -0.888356 14 6 0 0.125912 1.347259 0.437869 15 1 0 0.158045 1.107050 1.517024 16 1 0 0.152790 2.441425 0.350300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099411 0.000000 3 H 1.100663 1.773555 0.000000 4 C 1.543413 2.200847 2.197583 0.000000 5 H 2.197592 2.944030 2.344090 1.100692 0.000000 6 H 2.200898 2.355241 2.943685 1.099433 1.773500 7 C 1.623847 2.221677 2.221260 2.606877 3.353972 8 H 2.224949 2.484029 3.105548 2.893073 3.851840 9 H 2.254165 2.578739 2.515890 3.552062 4.215875 10 C 2.515291 3.449782 2.815067 2.897650 3.326458 11 H 3.312293 4.229011 3.326166 3.861071 4.127788 12 C 2.897449 3.880373 3.326801 2.514924 2.814345 13 H 3.860861 4.887619 4.128236 3.311651 3.325065 14 C 2.606268 3.358083 3.353828 1.623397 2.221033 15 H 2.892112 3.373405 3.851240 2.224707 3.105531 16 H 3.551671 4.259475 4.216074 2.253859 2.516099 6 7 8 9 10 6 H 0.000000 7 C 3.359222 0.000000 8 H 3.375170 1.106008 0.000000 9 H 4.260465 1.097971 1.772556 0.000000 10 C 3.880909 1.497629 2.162191 2.175109 0.000000 11 H 4.888126 2.230647 2.985669 2.448772 1.082078 12 C 3.449646 2.419913 2.764936 3.358390 1.341201 13 H 4.228432 3.442252 3.816260 4.295626 2.143096 14 C 2.221452 2.694076 2.681240 3.789238 2.420018 15 H 2.484327 2.680911 2.214075 3.735032 2.764836 16 H 2.578270 3.789276 3.735270 4.882158 3.358466 11 12 13 14 15 11 H 0.000000 12 C 2.143097 0.000000 13 H 2.551423 1.082078 0.000000 14 C 3.442346 1.497658 2.230608 0.000000 15 H 3.816168 2.162195 2.985745 1.106032 0.000000 16 H 4.295681 2.175102 2.448653 1.097993 1.772520 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456782 4.4638709 2.6831918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5262891609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825514129323E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029029373 -0.004326312 0.014643343 2 1 0.000382160 0.001125130 -0.000144659 3 1 0.000324812 0.001294691 0.000544904 4 6 0.028911941 0.004418890 0.014625683 5 1 0.000331256 -0.001295721 0.000544894 6 1 0.000385915 -0.001131939 -0.000143284 7 6 -0.027225420 0.007384985 -0.014609201 8 1 0.000385983 -0.001039302 -0.000656900 9 1 -0.001637741 0.000377561 -0.001419776 10 6 -0.002844015 0.000631861 -0.001532997 11 1 0.001534325 -0.000781641 0.003166117 12 6 -0.002808507 -0.000635415 -0.001532978 13 1 0.001534133 0.000788701 0.003164852 14 6 -0.027056550 -0.007472633 -0.014576875 15 1 0.000380521 0.001043531 -0.000654518 16 1 -0.001628186 -0.000382388 -0.001418608 ------------------------------------------------------------------- Cartesian Forces: Max 0.029029373 RMS 0.009378878 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625835 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39636 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248880 -0.777343 -0.145934 2 1 0 -2.078166 -1.175704 0.459176 3 1 0 -1.383845 -1.166751 -1.168834 4 6 0 -1.253517 0.769963 -0.146153 5 1 0 -1.390206 1.158309 -1.169248 6 1 0 -2.085545 1.163607 0.458300 7 6 0 0.119116 -1.343160 0.428596 8 1 0 0.167781 -1.115640 1.512118 9 1 0 0.155700 -2.438632 0.337499 10 6 0 1.241085 -0.666434 -0.305965 11 1 0 1.938676 -1.275474 -0.864522 12 6 0 1.236801 0.674040 -0.305808 13 1 0 1.930467 1.287650 -0.864254 14 6 0 0.110645 1.343572 0.428971 15 1 0 0.160516 1.115711 1.512382 16 1 0 0.140741 2.439314 0.338590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101165 0.000000 3 H 1.102805 1.769909 0.000000 4 C 1.547313 2.198202 2.194020 0.000000 5 H 2.194058 2.927913 2.325069 1.102824 0.000000 6 H 2.198270 2.339323 2.927544 1.101176 1.769869 7 C 1.587969 2.203866 2.200408 2.584520 3.329941 8 H 2.206924 2.481244 3.098009 2.885386 3.845503 9 H 2.228550 2.569037 2.501384 3.537640 4.195009 10 C 2.497566 3.444158 2.808045 2.883021 3.316419 11 H 3.305301 4.230502 3.338199 3.858751 4.134926 12 C 2.882825 3.872436 3.316792 2.497274 2.807350 13 H 3.858552 4.887609 4.135398 3.304757 3.337157 14 C 2.584009 3.337448 3.329896 1.587682 2.200269 15 H 2.884451 3.372168 3.844945 2.206755 3.098015 16 H 3.537328 4.243400 4.195283 2.228377 2.501669 6 7 8 9 10 6 H 0.000000 7 C 3.338456 0.000000 8 H 3.373867 1.108221 0.000000 9 H 4.244278 1.099862 1.769232 0.000000 10 C 3.872933 1.502116 2.158516 2.175498 0.000000 11 H 4.888079 2.233278 2.968170 2.444748 1.081457 12 C 3.444056 2.420261 2.765975 3.357283 1.340480 13 H 4.229998 3.445811 3.811825 4.298743 2.146015 14 C 2.203746 2.686746 2.687787 3.783579 2.420362 15 H 2.481566 2.687443 2.231363 3.743491 2.765874 16 H 2.568678 3.783607 3.743742 4.877970 3.357362 11 12 13 14 15 11 H 0.000000 12 C 2.146017 0.000000 13 H 2.563137 1.081458 0.000000 14 C 3.445899 1.502133 2.233229 0.000000 15 H 3.811731 2.158537 2.968281 1.108236 0.000000 16 H 4.298802 2.175498 2.444644 1.099875 1.769210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737109 4.5252382 2.7018818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8573301386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399917976495E-02 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017403808 -0.001105475 0.009682044 2 1 0.000351317 0.000798215 0.000068179 3 1 0.000230558 0.000991923 0.000392698 4 6 0.017338577 0.001143697 0.009671369 5 1 0.000234851 -0.000994273 0.000392682 6 1 0.000353917 -0.000804416 0.000069670 7 6 -0.015923348 0.002822540 -0.010339825 8 1 0.000230231 -0.001027083 -0.000539181 9 1 -0.001224313 0.000109739 -0.001343489 10 6 -0.002326026 0.000274924 -0.000581844 11 1 0.001212229 -0.000485760 0.002651049 12 6 -0.002290722 -0.000274638 -0.000580018 13 1 0.001214277 0.000490830 0.002650007 14 6 -0.015813118 -0.002858200 -0.010313430 15 1 0.000226347 0.001031001 -0.000536759 16 1 -0.001218583 -0.000113025 -0.001343152 ------------------------------------------------------------------- Cartesian Forces: Max 0.017403808 RMS 0.005716668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005014816 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65728 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234490 -0.777322 -0.136878 2 1 0 -2.074314 -1.167176 0.462083 3 1 0 -1.382487 -1.155298 -1.164612 4 6 0 -1.239172 0.769958 -0.137103 5 1 0 -1.388800 1.146808 -1.165022 6 1 0 -2.081662 1.154992 0.461231 7 6 0 0.105992 -1.342734 0.418166 8 1 0 0.170765 -1.131709 1.506135 9 1 0 0.141506 -2.439185 0.317534 10 6 0 1.238816 -0.666160 -0.305787 11 1 0 1.956006 -1.281025 -0.831626 12 6 0 1.234577 0.673771 -0.305626 13 1 0 1.947839 1.293277 -0.831365 14 6 0 0.097615 1.343129 0.418567 15 1 0 0.163443 1.131842 1.506427 16 1 0 0.126596 2.439835 0.318619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102745 0.000000 3 H 1.104992 1.767739 0.000000 4 C 1.547286 2.192937 2.186990 0.000000 5 H 2.187045 2.910657 2.302115 1.104999 0.000000 6 H 2.193005 2.322179 2.910267 1.102744 1.767717 7 C 1.557131 2.187804 2.180801 2.565396 3.307372 8 H 2.190850 2.476224 3.089667 2.881751 3.841740 9 H 2.204914 2.559055 2.483481 3.523005 4.171229 10 C 2.481558 3.437655 2.801441 2.869027 3.305980 11 H 3.303885 4.234398 3.357413 3.859800 4.146475 12 C 2.868874 3.863577 3.306414 2.481348 2.800791 13 H 3.859651 4.889228 4.147005 3.303468 3.356477 14 C 2.565021 3.319759 3.307461 1.557014 2.180762 15 H 2.880898 3.373973 3.841271 2.190772 3.089712 16 H 3.522802 4.227898 4.171606 2.204880 2.483854 6 7 8 9 10 6 H 0.000000 7 C 3.320590 0.000000 8 H 3.375537 1.110137 0.000000 9 H 4.228620 1.101632 1.767236 0.000000 10 C 3.863999 1.505042 2.154190 2.176290 0.000000 11 H 4.889624 2.233459 2.945252 2.440146 1.081169 12 C 3.437599 2.421543 2.770187 3.357622 1.339938 13 H 4.234006 3.449968 3.808209 4.302799 2.149032 14 C 2.187799 2.685876 2.704252 3.783917 2.421625 15 H 2.476584 2.703911 2.263563 3.763798 2.770082 16 H 2.558821 3.783935 3.764051 4.879043 3.357696 11 12 13 14 15 11 H 0.000000 12 C 2.149038 0.000000 13 H 2.574315 1.081172 0.000000 14 C 3.450041 1.505051 2.233415 0.000000 15 H 3.808110 2.154226 2.945403 1.110142 0.000000 16 H 4.302861 2.176301 2.440079 1.101633 1.767227 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972812 4.5841517 2.7155349 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1559684995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000474 -0.000001 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165272232627E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005263342 0.000921090 0.004420040 2 1 0.000193019 0.000366095 0.000233938 3 1 -0.000046136 0.000538815 0.000228105 4 6 0.005261027 -0.000928496 0.004424285 5 1 -0.000043631 -0.000542239 0.000228733 6 1 0.000195027 -0.000370667 0.000235539 7 6 -0.004787897 -0.001780630 -0.005697978 8 1 0.000160216 -0.001033932 -0.000375472 9 1 -0.000624025 -0.000132819 -0.001186420 10 6 -0.000918737 -0.000041879 0.000581997 11 1 0.000728979 -0.000036421 0.001785570 12 6 -0.000889428 0.000050242 0.000586450 13 1 0.000733356 0.000039185 0.001785621 14 6 -0.004758614 0.001782617 -0.005688971 15 1 0.000156616 0.001037793 -0.000374014 16 1 -0.000623112 0.000131246 -0.001187422 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697978 RMS 0.002188885 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 = 0.000006307 at pt 33 Maximum DWI gradient std dev = 0.014480528 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91519 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229724 -0.775602 -0.128925 2 1 0 -2.070898 -1.161635 0.472075 3 1 0 -1.389987 -1.145833 -1.159127 4 6 0 -1.234385 0.768188 -0.129129 5 1 0 -1.396248 1.137229 -1.159511 6 1 0 -2.078192 1.149350 0.471281 7 6 0 0.100457 -1.350802 0.405798 8 1 0 0.174999 -1.165338 1.498513 9 1 0 0.130451 -2.446193 0.280771 10 6 0 1.238537 -0.666016 -0.302040 11 1 0 1.978736 -1.281253 -0.795070 12 6 0 1.234364 0.673658 -0.301864 13 1 0 1.970692 1.293618 -0.794779 14 6 0 0.092097 1.351215 0.406206 15 1 0 0.167547 1.165587 1.498831 16 1 0 0.115509 2.446833 0.281800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103538 0.000000 3 H 1.106378 1.767685 0.000000 4 C 1.543797 2.187560 2.179125 0.000000 5 H 2.179165 2.898621 2.283071 1.106381 0.000000 6 H 2.187598 2.310997 2.898228 1.103533 1.767675 7 C 1.544722 2.180587 2.170813 2.560874 3.298579 8 H 2.184879 2.469340 3.084252 2.893805 3.851717 9 H 2.192898 2.555900 2.464949 3.516112 4.152847 10 C 2.476750 3.434713 2.806058 2.863946 3.305910 11 H 3.315667 4.244939 3.391043 3.868830 4.168021 12 C 2.863912 3.859020 3.306458 2.476590 2.805455 13 H 3.868811 4.895675 4.168673 3.315372 3.390247 14 C 2.560649 3.316218 3.298801 1.544687 2.170813 15 H 2.893125 3.388337 3.851405 2.184856 3.084322 16 H 3.516025 4.223461 4.153316 2.192926 2.465329 6 7 8 9 10 6 H 0.000000 7 C 3.316861 0.000000 8 H 3.389669 1.110846 0.000000 9 H 4.224018 1.102910 1.767899 0.000000 10 C 3.859310 1.505056 2.149983 2.176362 0.000000 11 H 4.895932 2.230438 2.920176 2.435298 1.081430 12 C 3.434685 2.425896 2.783076 3.360291 1.339680 13 H 4.244665 3.454291 3.811845 4.304588 2.149188 14 C 2.180628 2.702031 2.744639 3.799672 2.425935 15 H 2.469710 2.744346 2.330936 3.811823 2.782971 16 H 2.555716 3.799689 3.812047 4.893048 3.360341 11 12 13 14 15 11 H 0.000000 12 C 2.149191 0.000000 13 H 2.574884 1.081432 0.000000 14 C 3.454325 1.505065 2.230426 0.000000 15 H 3.811747 2.150022 2.920338 1.110847 0.000000 16 H 4.304637 2.176384 2.435289 1.102907 1.767898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962969 4.6134837 2.7083172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162295356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.585766100926E-03 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134999 0.000297341 0.001839176 2 1 0.000075207 0.000069416 0.000303499 3 1 -0.000302252 0.000148141 0.000177511 4 6 -0.000123831 -0.000315621 0.001847700 5 1 -0.000301313 -0.000151160 0.000178389 6 1 0.000076662 -0.000071156 0.000305015 7 6 -0.000434718 -0.003132388 -0.003414105 8 1 0.000070810 -0.000930768 -0.000336928 9 1 -0.000154397 -0.000055419 -0.000938997 10 6 0.000612702 -0.000140482 0.001527864 11 1 0.000257783 0.000240248 0.000834702 12 6 0.000628389 0.000153494 0.001533218 13 1 0.000261449 -0.000239591 0.000836279 14 6 -0.000442926 0.003139576 -0.003415473 15 1 0.000066600 0.000933765 -0.000337044 16 1 -0.000155165 0.000054605 -0.000940808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415473 RMS 0.001134964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029680455 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16552 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231545 -0.775131 -0.122800 2 1 0 -2.067900 -1.159509 0.486628 3 1 0 -1.405757 -1.141958 -1.152404 4 6 0 -1.236181 0.767656 -0.122978 5 1 0 -1.412001 1.133226 -1.152758 6 1 0 -2.075149 1.147174 0.485898 7 6 0 0.099255 -1.361592 0.393362 8 1 0 0.177240 -1.203659 1.490139 9 1 0 0.126110 -2.454159 0.240134 10 6 0 1.241324 -0.665880 -0.295443 11 1 0 1.996238 -1.277260 -0.771002 12 6 0 1.237197 0.673561 -0.295248 13 1 0 1.988310 1.289723 -0.770655 14 6 0 0.090860 1.362024 0.393762 15 1 0 0.169604 1.204011 1.490474 16 1 0 0.111101 2.454808 0.241087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103920 0.000000 3 H 1.106795 1.767814 0.000000 4 C 1.542793 2.185713 2.176028 0.000000 5 H 2.176052 2.893860 2.275192 1.106798 0.000000 6 H 2.185734 2.306695 2.893482 1.103916 1.767810 7 C 1.543175 2.178554 2.168569 2.565871 3.301288 8 H 2.184006 2.459601 3.081026 2.913071 3.869318 9 H 2.189540 2.559406 2.451051 3.516785 4.144305 10 C 2.481295 3.436026 2.822777 2.867542 3.318419 11 H 3.330297 4.255904 3.425980 3.879451 4.191929 12 C 2.867601 3.859423 3.319041 2.481155 2.822210 13 H 3.879536 4.902279 4.192672 3.330072 3.425290 14 C 2.565740 3.320693 3.301578 1.543156 2.168563 15 H 2.912538 3.405931 3.869126 2.184002 3.081098 16 H 3.516762 4.227485 4.144804 2.189565 2.451372 6 7 8 9 10 6 H 0.000000 7 C 3.321220 0.000000 8 H 3.407077 1.110831 0.000000 9 H 4.227947 1.103586 1.768863 0.000000 10 C 3.859618 1.504257 2.147041 2.174509 0.000000 11 H 4.902435 2.227420 2.902917 2.429993 1.081590 12 C 3.436006 2.431243 2.799119 3.362110 1.339447 13 H 4.255695 3.457301 3.822056 4.301876 2.146670 14 C 2.178587 2.723630 2.791457 3.819437 2.431248 15 H 2.459943 2.791223 2.407682 3.866194 2.799031 16 H 2.559205 3.819456 3.866379 4.908990 3.362136 11 12 13 14 15 11 H 0.000000 12 C 2.146669 0.000000 13 H 2.566995 1.081590 0.000000 14 C 3.457306 1.504263 2.227423 0.000000 15 H 3.821985 2.147076 2.903057 1.110831 0.000000 16 H 4.301906 2.174532 2.430012 1.103583 1.768865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809303 4.6164782 2.6886619 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1091779393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000105 0.000001 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139667972348E-03 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517204 -0.000007767 0.001318877 2 1 0.000086792 0.000042287 0.000275057 3 1 -0.000315489 0.000063599 0.000180278 4 6 -0.000513599 -0.000003601 0.001324192 5 1 -0.000315361 -0.000065897 0.000180928 6 1 0.000087704 -0.000042877 0.000276100 7 6 -0.000187552 -0.002404550 -0.002747921 8 1 0.000015703 -0.000740398 -0.000326434 9 1 -0.000065661 0.000061484 -0.000735705 10 6 0.000766860 -0.000059271 0.001575119 11 1 0.000216345 0.000129792 0.000456139 12 6 0.000774338 0.000067775 0.001579061 13 1 0.000218053 -0.000129035 0.000457427 14 6 -0.000197145 0.002408523 -0.002749119 15 1 0.000011776 0.000742267 -0.000326983 16 1 -0.000065560 -0.000062331 -0.000737018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749119 RMS 0.000916996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025183866 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42613 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234303 -0.774959 -0.116780 2 1 0 -2.064224 -1.157479 0.503212 3 1 0 -1.424400 -1.139445 -1.144642 4 6 0 -1.238929 0.767438 -0.116937 5 1 0 -1.430651 1.130591 -1.144972 6 1 0 -2.071444 1.145117 0.502540 7 6 0 0.098292 -1.371853 0.380321 8 1 0 0.178376 -1.242156 1.480669 9 1 0 0.122873 -2.460660 0.198569 10 6 0 1.245130 -0.665712 -0.288006 11 1 0 2.012430 -1.273327 -0.749493 12 6 0 1.241030 0.673425 -0.287795 13 1 0 2.004584 1.285879 -0.749099 14 6 0 0.089851 1.372297 0.380715 15 1 0 0.170533 1.242586 1.481017 16 1 0 0.107816 2.461314 0.199458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104301 0.000000 3 H 1.107017 1.767801 0.000000 4 C 1.542404 2.184262 2.174116 0.000000 5 H 2.174132 2.890188 2.270044 1.107020 0.000000 6 H 2.184274 2.302607 2.889827 1.104298 1.767801 7 C 1.542466 2.176588 2.167513 2.571379 3.305512 8 H 2.183067 2.447826 3.077612 2.932502 3.887530 9 H 2.186998 2.564076 2.438006 3.517764 4.137103 10 C 2.487738 3.437977 2.843349 2.872931 3.334800 11 H 3.345142 4.266357 3.462060 3.890525 4.217822 12 C 2.873037 3.860390 3.335446 2.487615 2.842821 13 H 3.890664 4.908511 4.218599 3.344964 3.461454 14 C 2.571302 3.324878 3.305831 1.542455 2.167503 15 H 2.932065 3.422069 3.887411 2.183072 3.077685 16 H 3.517777 4.231511 4.137603 2.187017 2.438278 6 7 8 9 10 6 H 0.000000 7 C 3.325331 0.000000 8 H 3.423084 1.110856 0.000000 9 H 4.231909 1.104146 1.769637 0.000000 10 C 3.860534 1.503508 2.144403 2.172109 0.000000 11 H 4.908613 2.224885 2.887620 2.424666 1.082088 12 C 3.437966 2.436267 2.815342 3.362933 1.339143 13 H 4.266194 3.460214 3.833779 4.298309 2.144314 14 C 2.176614 2.744164 2.837799 3.837425 2.436255 15 H 2.448138 2.837612 2.484754 3.919308 2.815280 16 H 2.563866 3.837444 3.919461 4.921998 3.362945 11 12 13 14 15 11 H 0.000000 12 C 2.144310 0.000000 13 H 2.559218 1.082088 0.000000 14 C 3.460204 1.503510 2.224893 0.000000 15 H 3.833742 2.144436 2.887738 1.110855 0.000000 16 H 4.298326 2.172128 2.424693 1.104144 1.769639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664432 4.6144293 2.6679010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9854851993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716766230056E-03 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454945 -0.000030309 0.001006531 2 1 0.000090791 0.000038100 0.000213333 3 1 -0.000255671 0.000045525 0.000170998 4 6 -0.000454532 0.000024393 0.001009760 5 1 -0.000255791 -0.000047142 0.000171519 6 1 0.000091378 -0.000038203 0.000213983 7 6 -0.000131672 -0.001724229 -0.002146682 8 1 0.000001537 -0.000565611 -0.000314630 9 1 -0.000045503 0.000123825 -0.000554579 10 6 0.000643156 -0.000057665 0.001278296 11 1 0.000155666 0.000088526 0.000344168 12 6 0.000645877 0.000062540 0.001280358 13 1 0.000156490 -0.000087981 0.000344844 14 6 -0.000140257 0.001726177 -0.002147420 15 1 -0.000001703 0.000566654 -0.000315153 16 1 -0.000044821 -0.000124599 -0.000555324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147420 RMS 0.000705115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033031069 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68740 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237248 -0.774777 -0.110729 2 1 0 -2.060083 -1.155439 0.520407 3 1 0 -1.443790 -1.137271 -1.136303 4 6 0 -1.241874 0.767224 -0.110869 5 1 0 -1.450060 1.128302 -1.136613 6 1 0 -2.067286 1.143067 0.519787 7 6 0 0.097334 -1.381447 0.367021 8 1 0 0.179256 -1.280203 1.470285 9 1 0 0.119784 -2.465726 0.156958 10 6 0 1.249192 -0.665538 -0.280384 11 1 0 2.028306 -1.269731 -0.727608 12 6 0 1.245106 0.673276 -0.280165 13 1 0 2.020510 1.282368 -0.727189 14 6 0 0.088843 1.381897 0.367409 15 1 0 0.171195 1.280685 1.470642 16 1 0 0.104695 2.466380 0.157803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104669 0.000000 3 H 1.107187 1.767720 0.000000 4 C 1.542008 2.182798 2.172414 0.000000 5 H 2.172426 2.886748 2.265581 1.107189 0.000000 6 H 2.182805 2.298518 2.886403 1.104667 1.767723 7 C 1.541883 2.174639 2.166718 2.576556 3.309710 8 H 2.182097 2.435667 3.073924 2.951545 3.905314 9 H 2.184606 2.569196 2.425300 3.518211 4.129743 10 C 2.494615 3.439851 2.864835 2.878707 3.352157 11 H 3.359965 4.276159 3.498575 3.901747 4.244630 12 C 2.878828 3.861268 3.352792 2.494506 2.864345 13 H 3.901904 4.914330 4.245397 3.359818 3.498032 14 C 2.576505 3.328569 3.310033 1.541876 2.166706 15 H 2.951164 3.437477 3.905233 2.182106 3.073998 16 H 3.518241 4.235011 4.130231 2.184620 2.425536 6 7 8 9 10 6 H 0.000000 7 C 3.328977 0.000000 8 H 3.438406 1.110924 0.000000 9 H 4.235364 1.104668 1.770263 0.000000 10 C 3.861392 1.502809 2.141826 2.169679 0.000000 11 H 4.914414 2.222464 2.872252 2.419776 1.082625 12 C 3.439850 2.440925 2.831287 3.363147 1.338820 13 H 4.276029 3.462919 3.845240 4.294494 2.142172 14 C 2.174661 2.763357 2.882930 3.853498 2.440909 15 H 2.435952 2.882773 2.560900 3.970391 2.831246 16 H 2.568986 3.853517 3.970523 4.932129 3.363152 11 12 13 14 15 11 H 0.000000 12 C 2.142168 0.000000 13 H 2.552111 1.082624 0.000000 14 C 3.462905 1.502810 2.222473 0.000000 15 H 3.845229 2.141857 2.872356 1.110922 0.000000 16 H 4.294503 2.169694 2.419802 1.104667 1.770266 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536879 4.6108732 2.6477326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649218692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115203751415E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329823 -0.000040466 0.000742484 2 1 0.000084502 0.000031150 0.000149281 3 1 -0.000185023 0.000035830 0.000150181 4 6 -0.000330536 0.000037572 0.000744439 5 1 -0.000185161 -0.000036920 0.000150602 6 1 0.000084910 -0.000031020 0.000149669 7 6 -0.000087903 -0.001207744 -0.001580954 8 1 -0.000004224 -0.000417518 -0.000293642 9 1 -0.000031907 0.000160517 -0.000394517 10 6 0.000467840 -0.000066821 0.000957708 11 1 0.000090437 0.000070000 0.000268230 12 6 0.000468259 0.000069607 0.000958298 13 1 0.000090867 -0.000069714 0.000268456 14 6 -0.000094643 0.001208579 -0.001581342 15 1 -0.000006671 0.000418020 -0.000294009 16 1 -0.000030924 -0.000161072 -0.000394885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581342 RMS 0.000515999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045059808 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94870 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240149 -0.774591 -0.104638 2 1 0 -2.055551 -1.153445 0.537746 3 1 0 -1.463263 -1.135213 -1.127567 4 6 0 -1.244780 0.767014 -0.104763 5 1 0 -1.469557 1.126138 -1.127858 6 1 0 -2.062743 1.141074 0.537172 7 6 0 0.096383 -1.390619 0.353578 8 1 0 0.180042 -1.318225 1.459080 9 1 0 0.116788 -2.469595 0.115235 10 6 0 1.253224 -0.665363 -0.272665 11 1 0 2.043741 -1.266352 -0.705228 12 6 0 1.249142 0.673122 -0.272445 13 1 0 2.035974 1.279070 -0.704804 14 6 0 0.087840 1.391072 0.353962 15 1 0 0.171760 1.318739 1.459445 16 1 0 0.101678 2.470246 0.116053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105019 0.000000 3 H 1.107345 1.767598 0.000000 4 C 1.541612 2.181360 2.170790 0.000000 5 H 2.170801 2.883422 2.261360 1.107347 0.000000 6 H 2.181364 2.294530 2.883091 1.105018 1.767601 7 C 1.541354 2.172784 2.165991 2.581506 3.313742 8 H 2.181214 2.423610 3.069965 2.970512 3.922797 9 H 2.182352 2.574844 2.412818 3.518224 4.122022 10 C 2.501414 3.441363 2.886333 2.884427 3.369624 11 H 3.374385 4.285082 3.534777 3.912736 4.271520 12 C 2.884545 3.861833 3.370231 2.501316 2.885876 13 H 3.912890 4.919516 4.272254 3.374256 3.534277 14 C 2.581465 3.332037 3.314056 1.541348 2.165979 15 H 2.970164 3.452845 3.922731 2.181223 3.070042 16 H 3.518262 4.238231 4.122496 2.182363 2.413031 6 7 8 9 10 6 H 0.000000 7 C 3.332416 0.000000 8 H 3.453715 1.111024 0.000000 9 H 4.238551 1.105176 1.770755 0.000000 10 C 3.861953 1.502150 2.139366 2.167304 0.000000 11 H 4.919600 2.220071 2.856623 2.415388 1.083151 12 C 3.441372 2.445359 2.847212 3.362914 1.338491 13 H 4.284977 3.465461 3.856530 4.290481 2.140154 14 C 2.172803 2.781703 2.927469 3.868148 2.445343 15 H 2.423872 2.927327 2.636977 4.020124 2.847179 16 H 2.574637 3.868168 4.020245 4.939864 3.362916 11 12 13 14 15 11 H 0.000000 12 C 2.140151 0.000000 13 H 2.545433 1.083149 0.000000 14 C 3.465448 1.502151 2.220080 0.000000 15 H 3.856529 2.139396 2.856719 1.111022 0.000000 16 H 4.290486 2.167316 2.415411 1.105174 1.770758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416573 4.6071047 2.6283553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488413802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146102735772E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199144 -0.000051146 0.000506434 2 1 0.000074750 0.000024449 0.000090470 3 1 -0.000117858 0.000028386 0.000126371 4 6 -0.000200016 0.000049838 0.000507568 5 1 -0.000117923 -0.000029071 0.000126703 6 1 0.000075071 -0.000024221 0.000090667 7 6 -0.000047394 -0.000807174 -0.001061020 8 1 -0.000008641 -0.000290099 -0.000272526 9 1 -0.000020322 0.000186777 -0.000252747 10 6 0.000290212 -0.000076588 0.000665672 11 1 0.000031437 0.000056938 0.000196868 12 6 0.000289752 0.000078082 0.000665506 13 1 0.000031746 -0.000056879 0.000196861 14 6 -0.000052164 0.000807514 -0.001061175 15 1 -0.000010333 0.000290299 -0.000272729 16 1 -0.000019174 -0.000187105 -0.000252921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061175 RMS 0.000351115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066079235 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.21001 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242878 -0.774415 -0.098516 2 1 0 -2.050637 -1.151491 0.555038 3 1 0 -1.482525 -1.133206 -1.118517 4 6 0 -1.247515 0.766819 -0.098629 5 1 0 -1.488840 1.124027 -1.118793 6 1 0 -2.057820 1.139128 0.554503 7 6 0 0.095451 -1.399543 0.340058 8 1 0 0.180750 -1.356553 1.447080 9 1 0 0.113900 -2.472394 0.073303 10 6 0 1.257070 -0.665189 -0.264855 11 1 0 2.058523 -1.263103 -0.682587 12 6 0 1.252988 0.672967 -0.264639 13 1 0 2.050774 1.275899 -0.682173 14 6 0 0.086856 1.399997 0.340439 15 1 0 0.172246 1.357085 1.447454 16 1 0 0.098776 2.473043 0.074107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 H 1.107503 1.767448 0.000000 4 C 1.541241 2.179954 2.169216 0.000000 5 H 2.169226 2.880157 2.257242 1.107505 0.000000 6 H 2.179957 2.290630 2.879838 1.105347 1.767452 7 C 1.540862 2.171046 2.165268 2.586335 3.317624 8 H 2.180475 2.411821 3.065723 2.989627 3.940116 9 H 2.180252 2.581100 2.400507 3.517884 4.113892 10 C 2.507855 3.442330 2.907432 2.889848 3.386816 11 H 3.388097 4.292944 3.570144 3.923197 4.297958 12 C 2.889958 3.861924 3.387389 2.507764 2.907001 13 H 3.923339 4.923870 4.298650 3.387978 3.569674 14 C 2.586298 3.335419 3.317925 1.540857 2.165256 15 H 2.989296 3.468511 3.940054 2.180484 3.065802 16 H 3.517928 4.241288 4.114353 2.180261 2.400704 6 7 8 9 10 6 H 0.000000 7 C 3.335779 0.000000 8 H 3.469340 1.111136 0.000000 9 H 4.241582 1.105671 1.771111 0.000000 10 C 3.862047 1.501517 2.137093 2.164989 0.000000 11 H 4.923961 2.217672 2.840818 2.411496 1.083665 12 C 3.442347 2.449663 2.863325 3.362294 1.338162 13 H 4.292858 3.467887 3.867883 4.286249 2.138211 14 C 2.171063 2.799553 2.971874 3.881688 2.449647 15 H 2.412066 2.971738 2.713651 4.068981 2.863291 16 H 2.580895 3.881709 4.069101 4.945461 3.362297 11 12 13 14 15 11 H 0.000000 12 C 2.138208 0.000000 13 H 2.539014 1.083663 0.000000 14 C 3.467874 1.501518 2.217681 0.000000 15 H 3.867881 2.137121 2.840911 1.111133 0.000000 16 H 4.286255 2.165001 2.411516 1.105669 1.771114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296330 4.6038710 2.6098278 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374126568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165886415778E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086094 -0.000060812 0.000297718 2 1 0.000063541 0.000018565 0.000039000 3 1 -0.000058616 0.000022103 0.000102665 4 6 -0.000086800 0.000060372 0.000298230 5 1 -0.000058596 -0.000022464 0.000102902 6 1 0.000063799 -0.000018301 0.000039055 7 6 -0.000012189 -0.000481829 -0.000596319 8 1 -0.000012451 -0.000176970 -0.000252863 9 1 -0.000010533 0.000206349 -0.000126611 10 6 0.000135070 -0.000085346 0.000405376 11 1 -0.000016976 0.000045812 0.000130875 12 6 0.000134442 0.000085949 0.000405159 13 1 -0.000016694 -0.000045953 0.000130802 14 6 -0.000015154 0.000482000 -0.000596343 15 1 -0.000013471 0.000177027 -0.000252941 16 1 -0.000009279 -0.000206502 -0.000126708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596343 RMS 0.000211329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109300634 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47133 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245393 -0.774255 -0.092368 2 1 0 -2.045342 -1.149567 0.572238 3 1 0 -1.501489 -1.131235 -1.109178 4 6 0 -1.250035 0.766643 -0.092475 5 1 0 -1.507811 1.121947 -1.109449 6 1 0 -2.052521 1.137224 0.571725 7 6 0 0.094542 -1.408274 0.326482 8 1 0 0.181376 -1.395257 1.434256 9 1 0 0.111130 -2.474143 0.031154 10 6 0 1.260679 -0.665017 -0.256956 11 1 0 2.072589 -1.259954 -0.659793 12 6 0 1.256596 0.672814 -0.256746 13 1 0 2.064855 1.272827 -0.659391 14 6 0 0.085895 1.408726 0.326864 15 1 0 0.172643 1.395796 1.434642 16 1 0 0.096000 2.474791 0.031956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105657 0.000000 3 H 1.107665 1.767278 0.000000 4 C 1.540905 2.178582 2.167684 0.000000 5 H 2.167695 2.876941 2.253190 1.107667 0.000000 6 H 2.178584 2.286803 2.876626 1.105656 1.767282 7 C 1.540403 2.169431 2.164529 2.591076 3.321363 8 H 2.179884 2.400357 3.061176 3.008930 3.957285 9 H 2.178310 2.587981 2.388368 3.517208 4.105339 10 C 2.513846 3.442692 2.928005 2.894891 3.403604 11 H 3.401012 4.299703 3.604517 3.933036 4.323760 12 C 2.894993 3.861487 3.404154 2.513760 2.927588 13 H 3.933167 4.927334 4.324422 3.400899 3.604061 14 C 2.591040 3.338749 3.321656 1.540398 2.164517 15 H 3.008605 3.484547 3.957224 2.179892 3.061260 16 H 3.517257 4.244199 4.105798 2.178317 2.388556 6 7 8 9 10 6 H 0.000000 7 C 3.339099 0.000000 8 H 3.485358 1.111248 0.000000 9 H 4.244476 1.106152 1.771334 0.000000 10 C 3.861616 1.500901 2.135027 2.162731 0.000000 11 H 4.927436 2.215267 2.824895 2.408108 1.084170 12 C 3.442717 2.453864 2.879671 3.361297 1.337837 13 H 4.299630 3.470213 3.879372 4.281785 2.136327 14 C 2.169446 2.817013 3.016249 3.894195 2.453848 15 H 2.400591 3.016111 2.791067 4.117037 2.879631 16 H 2.587775 3.894219 4.117160 4.948958 3.361301 11 12 13 14 15 11 H 0.000000 12 C 2.136324 0.000000 13 H 2.532792 1.084168 0.000000 14 C 3.470201 1.500902 2.215276 0.000000 15 H 3.879363 2.135053 2.824989 1.111245 0.000000 16 H 4.281792 2.162743 2.408126 1.106150 1.771336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174057 4.6014081 2.5921567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307017537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175975139840E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001855 -0.000068590 0.000115469 2 1 0.000051940 0.000013550 -0.000005078 3 1 -0.000008320 0.000016678 0.000080491 4 6 0.000001373 0.000068647 0.000115444 5 1 -0.000008235 -0.000016761 0.000080575 6 1 0.000052090 -0.000013264 -0.000005110 7 6 0.000017194 -0.000210904 -0.000189550 8 1 -0.000015666 -0.000075081 -0.000233831 9 1 -0.000002450 0.000219727 -0.000014878 10 6 0.000011286 -0.000093028 0.000175236 11 1 -0.000055314 0.000036257 0.000072146 12 6 0.000010684 0.000092992 0.000175206 13 1 -0.000055056 -0.000036581 0.000072103 14 6 0.000015829 0.000211022 -0.000189472 15 1 -0.000016088 0.000075068 -0.000233796 16 1 -0.000001122 -0.000219733 -0.000014955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233831 RMS 0.000105394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228433391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73267 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497329 -0.687840 -0.256052 2 1 0 -1.996407 -1.255197 0.519954 3 1 0 -1.306063 -1.249750 -1.162714 4 6 0 -1.501222 0.679282 -0.256375 5 1 0 -1.313207 1.241789 -1.163372 6 1 0 -2.004170 1.244092 0.519032 7 6 0 0.374894 -1.414299 0.518217 8 1 0 0.027250 -1.036849 1.475202 9 1 0 0.252553 -2.483403 0.408026 10 6 0 1.234339 -0.707649 -0.278588 11 1 0 1.818732 -1.214431 -1.046545 12 6 0 1.229678 0.715142 -0.278444 13 1 0 1.810570 1.225909 -1.046405 14 6 0 0.365680 1.415987 0.518668 15 1 0 0.020905 1.036065 1.475756 16 1 0 0.236560 2.484359 0.408935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083124 0.000000 3 H 1.083679 1.818784 0.000000 4 C 1.367128 2.142453 2.140258 0.000000 5 H 2.140233 3.087926 2.491549 1.083700 0.000000 6 H 2.142430 2.499302 3.087859 1.083155 1.818769 7 C 2.152314 2.376633 2.382902 2.915971 3.568225 8 H 2.333107 2.248413 2.963385 2.877445 3.735115 9 H 2.593672 2.564924 2.533457 3.676919 4.335660 10 C 2.731833 3.372713 2.743937 3.067142 3.327632 11 H 3.449412 4.124424 3.127153 3.902898 3.981923 12 C 3.066827 3.863587 3.327569 2.731224 2.743487 13 H 3.902472 4.806500 3.981936 3.448320 3.126006 14 C 2.914976 3.565765 3.567622 2.151453 2.382912 15 H 2.876812 3.198904 3.734611 2.333333 2.964316 16 H 3.675790 4.356920 4.335128 2.592456 2.533359 6 7 8 9 10 6 H 0.000000 7 C 3.567491 0.000000 8 H 3.200566 1.085885 0.000000 9 H 4.358824 1.081708 1.811670 0.000000 10 C 3.864380 1.368539 2.154349 2.142113 0.000000 11 H 4.807281 2.138480 3.098412 2.485757 1.090001 12 C 3.372467 2.428960 2.755101 3.414192 1.422799 13 H 4.123490 3.388201 3.828682 4.278059 2.158757 14 C 2.376077 2.830302 2.654410 3.902600 2.428994 15 H 2.249339 2.654520 2.072924 3.685155 2.755119 16 H 2.563446 3.902642 3.685056 4.967788 3.414259 11 12 13 14 15 11 H 0.000000 12 C 2.158753 0.000000 13 H 2.440354 1.089992 0.000000 14 C 3.388267 1.368599 2.138525 0.000000 15 H 3.828697 2.154377 3.098424 1.085922 0.000000 16 H 4.278170 2.142172 2.485803 1.081727 1.811675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834021 3.8274878 2.4373250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9254315246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000880 0.000003 -0.002920 Rot= 0.999999 -0.000003 0.001451 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879126919 A.U. after 17 cycles NFock= 16 Conv=0.83D-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=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-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 -0.010452984 0.002340597 -0.004167949 2 1 0.000448923 -0.000018460 0.000056915 3 1 0.000371365 -0.000023894 0.000293949 4 6 -0.010458225 -0.002417400 -0.004162945 5 1 0.000370119 0.000024342 0.000293964 6 1 0.000461312 0.000020318 0.000061363 7 6 0.010071637 -0.003786916 0.003843970 8 1 -0.000492767 0.000062142 -0.000611456 9 1 0.000417353 -0.000209889 0.000279917 10 6 -0.000124955 -0.002545387 0.000592080 11 1 -0.000235702 0.000163003 -0.000295591 12 6 -0.000146801 0.002561597 0.000619341 13 1 -0.000231191 -0.000163427 -0.000292244 14 6 0.010073944 0.003848988 0.003837524 15 1 -0.000496891 -0.000067046 -0.000627449 16 1 0.000424863 0.000211432 0.000278612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458225 RMS 0.003363799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000024109 at pt 19 Maximum DWI gradient std dev = 0.035766949 at pt 21 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514653 -0.682891 -0.262933 2 1 0 -1.989942 -1.257251 0.522497 3 1 0 -1.299240 -1.251841 -1.159511 4 6 0 -1.518542 0.674197 -0.263251 5 1 0 -1.306428 1.243902 -1.160155 6 1 0 -1.997573 1.246169 0.521680 7 6 0 0.392044 -1.420314 0.523967 8 1 0 0.017125 -1.034901 1.467022 9 1 0 0.261875 -2.488117 0.413731 10 6 0 1.233781 -0.712282 -0.277239 11 1 0 1.814881 -1.211854 -1.052615 12 6 0 1.229111 0.719784 -0.277066 13 1 0 1.806828 1.223326 -1.052396 14 6 0 0.382833 1.422127 0.524409 15 1 0 0.010668 1.034017 1.467470 16 1 0 0.245979 2.489154 0.414638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082908 0.000000 3 H 1.083494 1.818309 0.000000 4 C 1.357094 2.137782 2.135650 0.000000 5 H 2.135626 3.090999 2.495754 1.083509 0.000000 6 H 2.137779 2.503432 3.090975 1.082930 1.818311 7 C 2.190547 2.387562 2.392263 2.942283 3.580380 8 H 2.337306 2.229325 2.945939 2.876306 3.721128 9 H 2.621596 2.568568 2.537823 3.691669 4.343346 10 C 2.748629 3.365852 2.736005 3.081851 3.325486 11 H 3.462542 4.118218 3.116212 3.910498 3.973018 12 C 3.081548 3.861382 3.325444 2.748066 2.735599 13 H 3.910134 4.800939 3.973108 3.461557 3.115188 14 C 2.941337 3.578985 3.579813 2.189757 2.392305 15 H 2.875530 3.185173 3.720488 2.337380 2.946727 16 H 3.690636 4.364233 4.342889 2.620522 2.537831 6 7 8 9 10 6 H 0.000000 7 C 3.580559 0.000000 8 H 3.186841 1.085570 0.000000 9 H 4.365965 1.081341 1.811398 0.000000 10 C 3.862052 1.360795 2.150995 2.139072 0.000000 11 H 4.801571 2.133900 3.100292 2.488141 1.090164 12 C 3.365496 2.433589 2.754936 3.421020 1.432074 13 H 4.117244 3.387531 3.827543 4.279160 2.162366 14 C 2.386902 2.842456 2.656924 3.913680 2.433609 15 H 2.229923 2.656951 2.068928 3.684956 2.754918 16 H 2.567098 3.913723 3.684948 4.977296 3.421058 11 12 13 14 15 11 H 0.000000 12 C 2.162367 0.000000 13 H 2.435193 1.090159 0.000000 14 C 3.387569 1.360821 2.133916 0.000000 15 H 3.827525 2.150988 3.100283 1.085587 0.000000 16 H 4.279222 2.139082 2.488123 1.081353 1.811422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606222 3.7813005 2.4149299 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7309372564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000355 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000045 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) = 0.109545630305 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 -0.016020816 0.003327690 -0.006361491 2 1 0.000430942 -0.000087730 0.000078354 3 1 0.000382310 -0.000083457 0.000287051 4 6 -0.016018965 -0.003436703 -0.006366657 5 1 0.000379765 0.000085588 0.000286965 6 1 0.000434698 0.000088644 0.000080075 7 6 0.015327428 -0.005830926 0.005786758 8 1 -0.000631222 0.000049789 -0.000719310 9 1 0.000833583 -0.000399629 0.000506125 10 6 -0.000034526 -0.003473345 0.000846871 11 1 -0.000279968 0.000218003 -0.000431965 12 6 -0.000042952 0.003474205 0.000856121 13 1 -0.000275215 -0.000219376 -0.000429919 14 6 0.015315261 0.005934738 0.005797236 15 1 -0.000632863 -0.000052957 -0.000722224 16 1 0.000832539 0.000405468 0.000506011 ------------------------------------------------------------------- Cartesian Forces: Max 0.016020816 RMS 0.005111490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017192 at pt 45 Maximum DWI gradient std dev = 0.020809820 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52228 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532375 -0.679120 -0.269949 2 1 0 -1.986139 -1.259050 0.523833 3 1 0 -1.295194 -1.253618 -1.157247 4 6 0 -1.536260 0.670307 -0.270274 5 1 0 -1.302416 1.245700 -1.157894 6 1 0 -1.993742 1.247981 0.523042 7 6 0 0.409013 -1.426739 0.530198 8 1 0 0.009298 -1.034278 1.459770 9 1 0 0.274168 -2.493703 0.420820 10 6 0 1.233767 -0.716064 -0.276279 11 1 0 1.811834 -1.209291 -1.058229 12 6 0 1.229085 0.723568 -0.276097 13 1 0 1.803831 1.220745 -1.057988 14 6 0 0.399788 1.428665 0.530652 15 1 0 0.002824 1.033350 1.460206 16 1 0 0.258246 2.494817 0.421723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082733 0.000000 3 H 1.083329 1.817544 0.000000 4 C 1.349433 2.134342 2.132211 0.000000 5 H 2.132196 3.093454 2.499328 1.083341 0.000000 6 H 2.134341 2.507043 3.093435 1.082750 1.817548 7 C 2.228936 2.401023 2.404529 2.970260 3.594519 8 H 2.344103 2.215461 2.932335 2.878787 3.710938 9 H 2.652069 2.577589 2.547744 3.710286 4.354433 10 C 2.766396 3.361964 2.731430 3.097598 3.325355 11 H 3.476521 4.114607 3.108921 3.919629 3.966795 12 C 3.097294 3.861130 3.325308 2.765864 2.731059 13 H 3.919281 4.797438 3.966898 3.475584 3.107953 14 C 2.969339 3.593954 3.593969 2.228199 2.404613 15 H 2.877990 3.176140 3.710275 2.344172 2.933120 16 H 3.709260 4.374838 4.353975 2.651028 2.547774 6 7 8 9 10 6 H 0.000000 7 C 3.595470 0.000000 8 H 3.177788 1.085311 0.000000 9 H 4.376536 1.080999 1.810937 0.000000 10 C 3.861762 1.354874 2.148127 2.137002 0.000000 11 H 4.798021 2.130326 3.101626 2.490324 1.090357 12 C 3.361584 2.438534 2.755202 3.427593 1.439640 13 H 4.113631 3.387775 3.826824 4.280638 2.165011 14 C 2.400353 2.855418 2.661171 3.925915 2.438549 15 H 2.215993 2.661191 2.067638 3.687011 2.755186 16 H 2.576105 3.925952 3.687009 4.988546 3.427625 11 12 13 14 15 11 H 0.000000 12 C 2.165010 0.000000 13 H 2.430049 1.090353 0.000000 14 C 3.387805 1.354894 2.130338 0.000000 15 H 3.826809 2.148122 3.101619 1.085323 0.000000 16 H 4.280691 2.137009 2.490309 1.081010 1.810960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352627 3.7316714 2.3907521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974100560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000377 0.000001 -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) = 0.106582592187 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-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=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.78D-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 -0.018579703 0.002783449 -0.007351049 2 1 0.000202547 -0.000098934 -0.000003657 3 1 0.000181569 -0.000094103 0.000200407 4 6 -0.018582394 -0.002906994 -0.007359681 5 1 0.000178983 0.000094890 0.000200012 6 1 0.000204887 0.000099289 -0.000001993 7 6 0.017294922 -0.006942600 0.006923893 8 1 -0.000503515 -0.000057090 -0.000663299 9 1 0.001227416 -0.000534959 0.000698355 10 6 0.000422827 -0.003230726 0.000637469 11 1 -0.000232434 0.000233671 -0.000449569 12 6 0.000414527 0.003234533 0.000646677 13 1 -0.000228344 -0.000235012 -0.000447936 14 6 0.017278969 0.007057571 0.006936473 15 1 -0.000504907 0.000054364 -0.000664071 16 1 0.001224647 0.000542653 0.000697967 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582394 RMS 0.005837325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010755 at pt 45 Maximum DWI gradient std dev = 0.011162942 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78345 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550367 -0.676443 -0.277048 2 1 0 -1.985495 -1.260582 0.523781 3 1 0 -1.294202 -1.255118 -1.156093 4 6 0 -1.554254 0.667512 -0.277383 5 1 0 -1.301454 1.247200 -1.156744 6 1 0 -1.993080 1.249510 0.523007 7 6 0 0.425718 -1.433423 0.536794 8 1 0 0.004175 -1.035169 1.453856 9 1 0 0.289685 -2.500104 0.429314 10 6 0 1.234235 -0.719058 -0.275670 11 1 0 1.809699 -1.206809 -1.063250 12 6 0 1.229546 0.726565 -0.275480 13 1 0 1.801739 1.218250 -1.062992 14 6 0 0.416478 1.435460 0.537260 15 1 0 -0.002313 1.034212 1.454289 16 1 0 0.273727 2.501314 0.430213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082535 0.000000 3 H 1.083145 1.816561 0.000000 4 C 1.343961 2.131989 2.129850 0.000000 5 H 2.129842 3.095326 2.502328 1.083154 0.000000 6 H 2.131989 2.510103 3.095314 1.082549 1.816567 7 C 2.267216 2.417435 2.419872 2.999517 3.610670 8 H 2.354000 2.207857 2.923353 2.885309 3.705281 9 H 2.685233 2.592640 2.563631 3.732736 4.369164 10 C 2.784929 3.361403 2.730476 3.114202 3.327489 11 H 3.491339 4.114007 3.105665 3.930248 3.963606 12 C 3.113896 3.863166 3.327438 2.784427 2.730137 13 H 3.929909 4.796415 3.963718 3.490442 3.104744 14 C 2.998619 3.610858 3.610135 2.266533 2.419997 15 H 2.884500 3.172528 3.704605 2.354077 2.924145 16 H 3.731713 4.389157 4.368701 2.684220 2.563676 6 7 8 9 10 6 H 0.000000 7 C 3.612327 0.000000 8 H 3.174156 1.085039 0.000000 9 H 4.390831 1.080678 1.810314 0.000000 10 C 3.863768 1.350598 2.145748 2.135721 0.000000 11 H 4.796961 2.127650 3.102451 2.492148 1.090570 12 C 3.361007 2.443660 2.756056 3.433870 1.445630 13 H 4.113030 3.388822 3.826704 4.282457 2.166817 14 C 2.416764 2.868898 2.667237 3.939085 2.443671 15 H 2.208346 2.667252 2.069392 3.691507 2.756041 16 H 2.591146 3.939114 3.691506 5.001444 3.433896 11 12 13 14 15 11 H 0.000000 12 C 2.166817 0.000000 13 H 2.425072 1.090567 0.000000 14 C 3.388846 1.350613 2.127659 0.000000 15 H 3.826691 2.145745 3.102447 1.085048 0.000000 16 H 4.282501 2.135726 2.492135 1.080686 1.810337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079139 3.6791687 2.3651034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271791244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400256209 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.23D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019255814 0.002026092 -0.007589951 2 1 -0.000079472 -0.000094128 -0.000106445 3 1 -0.000075478 -0.000087736 0.000088772 4 6 -0.019262222 -0.002152291 -0.007599149 5 1 -0.000077854 0.000086857 0.000088207 6 1 -0.000077855 0.000092955 -0.000105425 7 6 0.017528175 -0.007227151 0.007292939 8 1 -0.000292856 -0.000181175 -0.000528238 9 1 0.001540106 -0.000610762 0.000828779 10 6 0.000809088 -0.002652304 0.000416161 11 1 -0.000157471 0.000227146 -0.000409041 12 6 0.000803714 0.002657980 0.000424259 13 1 -0.000153915 -0.000228112 -0.000407793 14 6 0.017509545 0.007342532 0.007306914 15 1 -0.000294244 0.000179801 -0.000528451 16 1 0.001536554 0.000620296 0.000828461 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262222 RMS 0.005979912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007658543 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04464 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568473 -0.674556 -0.284163 2 1 0 -1.987841 -1.261887 0.522448 3 1 0 -1.296088 -1.256376 -1.155999 4 6 0 -1.572365 0.665506 -0.284506 5 1 0 -1.303368 1.248441 -1.156657 6 1 0 -1.995413 1.250795 0.521684 7 6 0 0.442150 -1.440146 0.543553 8 1 0 0.001566 -1.037486 1.449340 9 1 0 0.308207 -2.507093 0.438965 10 6 0 1.235053 -0.721415 -0.275279 11 1 0 1.808396 -1.204421 -1.067640 12 6 0 1.230359 0.728928 -0.275081 13 1 0 1.800472 1.215854 -1.067370 14 6 0 0.432892 1.442290 0.544032 15 1 0 -0.004938 1.036516 1.449774 16 1 0 0.292208 2.508417 0.439861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082335 0.000000 3 H 1.082962 1.815416 0.000000 4 C 1.340067 2.130407 2.128253 0.000000 5 H 2.128249 3.096714 2.504828 1.082968 0.000000 6 H 2.130409 2.512694 3.096705 1.082347 1.815422 7 C 2.305178 2.436612 2.437974 3.029475 3.628504 8 H 2.366806 2.206178 2.918837 2.895455 3.703988 9 H 2.720852 2.613301 2.584950 3.758370 4.387165 10 C 2.803932 3.363856 2.732861 3.131331 3.331778 11 H 3.506827 4.116199 3.106176 3.942014 3.963273 12 C 3.131024 3.867326 3.331724 2.803458 2.732552 13 H 3.941682 4.797712 3.963390 3.505965 3.105295 14 C 3.028598 3.629461 3.627985 2.304545 2.438138 15 H 2.894641 3.174035 3.703306 2.366897 2.919642 16 H 3.757348 4.406885 4.386698 2.719865 2.585009 6 7 8 9 10 6 H 0.000000 7 C 3.630889 0.000000 8 H 3.175642 1.084758 0.000000 9 H 4.408541 1.080396 1.809594 0.000000 10 C 3.867903 1.347499 2.143759 2.134909 0.000000 11 H 4.798229 2.125591 3.102852 2.493468 1.090803 12 C 3.363448 2.448738 2.757495 3.439776 1.450351 13 H 4.115222 3.390346 3.827197 4.284418 2.167976 14 C 2.435946 2.882451 2.674867 3.952748 2.448745 15 H 2.206640 2.674879 2.074012 3.698238 2.757482 16 H 2.611803 3.952769 3.698236 5.015536 3.439797 11 12 13 14 15 11 H 0.000000 12 C 2.167975 0.000000 13 H 2.420288 1.090801 0.000000 14 C 3.390365 1.347511 2.125597 0.000000 15 H 3.827186 2.143757 3.102850 1.084765 0.000000 16 H 4.284455 2.134913 2.493457 1.080403 1.809616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797656 3.6248803 2.3385787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302789245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000421 0.000001 -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) = 0.100220177494 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 -0.018865757 0.001386754 -0.007400520 2 1 -0.000332378 -0.000083216 -0.000197451 3 1 -0.000307563 -0.000075470 -0.000013954 4 6 -0.018873882 -0.001509241 -0.007409154 5 1 -0.000309664 0.000073119 -0.000014609 6 1 -0.000331257 0.000080679 -0.000196867 7 6 0.016877169 -0.006985800 0.007163367 8 1 -0.000086845 -0.000288692 -0.000377964 9 1 0.001752513 -0.000633450 0.000896406 10 6 0.001064028 -0.002054899 0.000270206 11 1 -0.000084492 0.000211140 -0.000346597 12 6 0.001061470 0.002061845 0.000277307 13 1 -0.000081421 -0.000211697 -0.000345620 14 6 0.016857737 0.007096051 0.007177048 15 1 -0.000088460 0.000288565 -0.000377845 16 1 0.001748804 0.000644310 0.000896249 ------------------------------------------------------------------- Cartesian Forces: Max 0.018873882 RMS 0.005805466 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= -0.0001513188 Current lowest Hessian eigenvalue = 0.0000209846 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492569 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30586 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586601 -0.673216 -0.291248 2 1 0 -1.992857 -1.263006 0.520005 3 1 0 -1.300510 -1.257432 -1.156855 4 6 0 -1.590500 0.664049 -0.291598 5 1 0 -1.307814 1.249464 -1.157520 6 1 0 -2.000419 1.251880 0.519247 7 6 0 0.458319 -1.446753 0.550338 8 1 0 0.001147 -1.041061 1.446151 9 1 0 0.329369 -2.514438 0.449486 10 6 0 1.236128 -0.723272 -0.275007 11 1 0 1.807811 -1.202124 -1.071423 12 6 0 1.231431 0.730792 -0.274803 13 1 0 1.799921 1.213553 -1.071143 14 6 0 0.449042 1.449003 0.550830 15 1 0 -0.005376 1.040093 1.446588 16 1 0 0.313327 2.515892 0.450381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082140 0.000000 3 H 1.082789 1.814176 0.000000 4 C 1.337271 2.129350 2.127170 0.000000 5 H 2.127169 3.097721 2.506907 1.082793 0.000000 6 H 2.129352 2.514897 3.097714 1.082150 1.814181 7 C 2.342717 2.458240 2.458420 3.059739 3.647683 8 H 2.382185 2.209764 2.918350 2.908697 3.706614 9 H 2.758573 2.638899 2.610919 3.786540 4.407924 10 C 2.823219 3.368931 2.738159 3.148772 3.337987 11 H 3.522847 4.120853 3.109987 3.954649 3.965453 12 C 3.148462 3.873368 3.337930 2.822771 2.737879 13 H 3.954322 4.801068 3.965575 3.522016 3.109143 14 C 3.058881 3.649495 3.647179 2.342130 2.458622 15 H 2.907882 3.180079 3.705929 2.382293 2.919171 16 H 3.785519 4.427573 4.407454 2.757610 2.610993 6 7 8 9 10 6 H 0.000000 7 C 3.650887 0.000000 8 H 3.181665 1.084469 0.000000 9 H 4.429213 1.080162 1.808842 0.000000 10 C 3.873925 1.345216 2.142091 2.134333 0.000000 11 H 4.801560 2.123931 3.102927 2.494218 1.091054 12 C 3.368517 2.453622 2.759483 3.445261 1.454071 13 H 4.119877 3.392097 3.828268 4.286344 2.168636 14 C 2.457583 2.895771 2.683772 3.966542 2.453627 15 H 2.210206 2.683781 2.081165 3.706880 2.759470 16 H 2.637402 3.966557 3.706876 5.030356 3.445277 11 12 13 14 15 11 H 0.000000 12 C 2.168635 0.000000 13 H 2.415689 1.091052 0.000000 14 C 3.392113 1.345225 2.123936 0.000000 15 H 3.828258 2.142089 3.102926 1.084475 0.000000 16 H 4.286376 2.134337 2.494210 1.080167 1.808862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516848 3.5696307 2.3116160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152797459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000435 0.000001 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) = 0.971598790746E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017905350 0.000927830 -0.006981063 2 1 -0.000525425 -0.000071154 -0.000263329 3 1 -0.000482661 -0.000062323 -0.000094472 4 6 -0.017913542 -0.001043239 -0.006988613 5 1 -0.000484480 0.000058890 -0.000095160 6 1 -0.000524640 0.000067581 -0.000263036 7 6 0.015800622 -0.006452618 0.006747554 8 1 0.000078797 -0.000366056 -0.000242766 9 1 0.001865557 -0.000615164 0.000910080 10 6 0.001209128 -0.001546817 0.000200162 11 1 -0.000024972 0.000191993 -0.000282107 12 6 0.001208712 0.001554470 0.000206358 13 1 -0.000022323 -0.000192198 -0.000281323 14 6 0.015781579 0.006555123 0.006760077 15 1 0.000076943 0.000366906 -0.000242456 16 1 0.001862054 0.000626775 0.000910095 ------------------------------------------------------------------- Cartesian Forces: Max 0.017913542 RMS 0.005466924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118986 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56711 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604710 -0.672251 -0.298277 2 1 0 -2.000167 -1.263973 0.516651 3 1 0 -1.307061 -1.258321 -1.158520 4 6 0 -1.608617 0.662968 -0.298635 5 1 0 -1.314387 1.250306 -1.159193 6 1 0 -2.007722 1.252799 0.515896 7 6 0 0.474250 -1.453149 0.557067 8 1 0 0.002554 -1.045690 1.444146 9 1 0 0.352727 -2.521922 0.460593 10 6 0 1.237404 -0.724737 -0.274783 11 1 0 1.807824 -1.199905 -1.074665 12 6 0 1.232707 0.732265 -0.274573 13 1 0 1.799964 1.211333 -1.074375 14 6 0 0.464955 1.455502 0.557571 15 1 0 -0.003992 1.044735 1.444588 16 1 0 0.336643 2.523521 0.461489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081956 0.000000 3 H 1.082632 1.812905 0.000000 4 C 1.335225 2.128639 2.126426 0.000000 5 H 2.126427 3.098443 2.508638 1.082635 0.000000 6 H 2.128641 2.516783 3.098438 1.081964 1.812910 7 C 2.379809 2.481967 2.480779 3.090067 3.667894 8 H 2.399748 2.217834 2.921331 2.924495 3.712588 9 H 2.797986 2.668649 2.640665 3.816650 4.430878 10 C 2.842695 3.376242 2.745907 3.166406 3.345836 11 H 3.539292 4.127613 3.116561 3.967944 3.969746 12 C 3.166096 3.881040 3.345776 2.842271 2.745653 13 H 3.967622 4.806194 3.969871 3.538488 3.115750 14 C 3.089227 3.670700 3.667403 2.379264 2.481016 15 H 2.923682 3.189970 3.711903 2.399874 2.922169 16 H 3.815633 4.450711 4.430409 2.797049 2.640755 6 7 8 9 10 6 H 0.000000 7 C 3.672061 0.000000 8 H 3.191537 1.084173 0.000000 9 H 4.452336 1.079977 1.808109 0.000000 10 C 3.881580 1.343488 2.140697 2.133848 0.000000 11 H 4.806665 2.122522 3.102771 2.494404 1.091318 12 C 3.375822 2.458234 2.761955 3.450300 1.457009 13 H 4.126639 3.393904 3.829855 4.288102 2.168915 14 C 2.481321 2.908666 2.693658 3.980189 2.458238 15 H 2.218264 2.693665 2.090435 3.717060 2.761943 16 H 2.667160 3.980198 3.717055 5.045469 3.450311 11 12 13 14 15 11 H 0.000000 12 C 2.168914 0.000000 13 H 2.411251 1.091316 0.000000 14 C 3.393918 1.343495 2.122526 0.000000 15 H 3.829846 2.140695 3.102771 1.084177 0.000000 16 H 4.288128 2.133850 2.494399 1.079981 1.808128 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242500 3.5139941 2.2845105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2888410789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000443 0.000001 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) = 0.942814329970E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=2.92D-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=6.21D-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=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016665256 0.000616498 -0.006449316 2 1 -0.000655707 -0.000059614 -0.000302999 3 1 -0.000596915 -0.000050157 -0.000150589 4 6 -0.016672548 -0.000723258 -0.006455643 5 1 -0.000598459 0.000046045 -0.000151268 6 1 -0.000655138 0.000055358 -0.000302879 7 6 0.014539651 -0.005786527 0.006191949 8 1 0.000197803 -0.000411700 -0.000133596 9 1 0.001891609 -0.000568793 0.000882741 10 6 0.001284112 -0.001145377 0.000181234 11 1 0.000018729 0.000172537 -0.000224779 12 6 0.001285116 0.001153377 0.000186616 13 1 0.000021018 -0.000172472 -0.000224135 14 6 0.014521704 0.005880226 0.006202949 15 1 0.000195774 0.000413230 -0.000133188 16 1 0.001888506 0.000580626 0.000882903 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672548 RMS 0.005051482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252507 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82838 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622793 -0.671543 -0.305239 2 1 0 -2.009420 -1.264811 0.512570 3 1 0 -1.315351 -1.259071 -1.160855 4 6 0 -1.626707 0.662144 -0.305603 5 1 0 -1.322697 1.251000 -1.161536 6 1 0 -2.016969 1.253579 0.511817 7 6 0 0.489974 -1.459280 0.563695 8 1 0 0.005461 -1.051159 1.443163 9 1 0 0.377817 -2.529361 0.472032 10 6 0 1.238858 -0.725896 -0.274560 11 1 0 1.808321 -1.197753 -1.077449 12 6 0 1.234163 0.733433 -0.274345 13 1 0 1.800489 1.209184 -1.077152 14 6 0 0.480659 1.461734 0.564211 15 1 0 -0.001112 1.050225 1.443611 16 1 0 0.361693 2.531116 0.472931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081785 0.000000 3 H 1.082492 1.811661 0.000000 4 C 1.333693 2.128153 2.125904 0.000000 5 H 2.125905 3.098956 2.510082 1.082494 0.000000 6 H 2.128156 2.518401 3.098953 1.081793 1.811665 7 C 2.416477 2.507470 2.504666 3.120330 3.688877 8 H 2.419138 2.229662 2.927230 2.942374 3.721343 9 H 2.838676 2.701783 2.673345 3.848186 4.455493 10 C 2.862332 3.385457 2.755681 3.184193 3.355057 11 H 3.556087 4.136159 3.125387 3.981756 3.975768 12 C 3.183883 3.890122 3.354995 2.861929 2.755452 13 H 3.981438 4.812825 3.975896 3.555308 3.124606 14 C 3.119507 3.692860 3.688399 2.415970 2.504935 15 H 2.941566 3.203051 3.720661 2.419280 2.928085 16 H 3.847176 4.475803 4.455025 2.837764 2.673452 6 7 8 9 10 6 H 0.000000 7 C 3.694192 0.000000 8 H 3.204597 1.083873 0.000000 9 H 4.477412 1.079840 1.807436 0.000000 10 C 3.890645 1.342144 2.139542 2.133372 0.000000 11 H 4.813277 2.121271 3.102464 2.494076 1.091590 12 C 3.385035 2.462543 2.764835 3.454885 1.459336 13 H 4.135188 3.395663 3.831875 4.289602 2.168897 14 C 2.506834 2.921029 2.704257 3.993484 2.462545 15 H 2.230083 2.704262 2.101395 3.728403 2.764823 16 H 2.700305 3.993489 3.728398 5.060503 3.454893 11 12 13 14 15 11 H 0.000000 12 C 2.168897 0.000000 13 H 2.406949 1.091588 0.000000 14 C 3.395675 1.342150 2.121275 0.000000 15 H 3.831866 2.139540 3.102464 1.083876 0.000000 16 H 4.289624 2.133375 2.494072 1.079844 1.807452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978133 3.4583322 2.2574421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9557130566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916160567357E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-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=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-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 -0.015312050 0.000408562 -0.005873618 2 1 -0.000732148 -0.000049022 -0.000320742 3 1 -0.000658920 -0.000039558 -0.000185102 4 6 -0.015318018 -0.000506124 -0.005878768 5 1 -0.000660204 0.000035105 -0.000185741 6 1 -0.000731703 0.000044385 -0.000320725 7 6 0.013222470 -0.005082800 0.005585150 8 1 0.000276541 -0.000429461 -0.000050953 9 1 0.001847590 -0.000505662 0.000827259 10 6 0.001320485 -0.000839309 0.000190858 11 1 0.000048120 0.000153836 -0.000177615 12 6 0.001322323 0.000847470 0.000195495 13 1 0.000050097 -0.000153580 -0.000177071 14 6 0.013206022 0.005167490 0.005594553 15 1 0.000274420 0.000431421 -0.000050508 16 1 0.001844978 0.000517247 0.000827528 ------------------------------------------------------------------- Cartesian Forces: Max 0.015318018 RMS 0.004608442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08966 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640867 -0.671015 -0.312131 2 1 0 -2.020324 -1.265538 0.507918 3 1 0 -1.325045 -1.259706 -1.163732 4 6 0 -1.644787 0.661501 -0.312501 5 1 0 -1.332409 1.251569 -1.164422 6 1 0 -2.027866 1.254237 0.507165 7 6 0 0.505520 -1.465116 0.570203 8 1 0 0.009614 -1.057266 1.443052 9 1 0 0.404186 -2.536602 0.483590 10 6 0 1.240492 -0.726815 -0.274308 11 1 0 1.809204 -1.195658 -1.079866 12 6 0 1.235799 0.734362 -0.274087 13 1 0 1.801399 1.207094 -1.079561 14 6 0 0.496186 1.467670 0.570729 15 1 0 0.003011 1.056361 1.443506 16 1 0 0.388025 2.538521 0.484494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082370 1.810486 0.000000 4 C 1.332521 2.127814 2.125527 0.000000 5 H 2.125529 3.099318 2.511286 1.082372 0.000000 6 H 2.127817 2.519786 3.099316 1.081637 1.810488 7 C 2.452772 2.534482 2.529762 3.150474 3.710429 8 H 2.440071 2.244660 2.935578 2.961953 3.732380 9 H 2.880249 2.737598 2.708205 3.880710 4.481288 10 C 2.882148 3.396324 2.767134 3.202142 3.365430 11 H 3.573187 4.146230 3.136025 3.995990 3.983190 12 C 3.201834 3.900444 3.365368 2.881763 2.766928 13 H 3.995678 4.820743 3.983321 3.572429 3.135272 14 C 3.149668 3.715803 3.709962 2.452299 2.530061 15 H 2.961152 3.218761 3.731701 2.440228 2.936450 16 H 3.879708 4.502395 4.480825 2.879363 2.708332 6 7 8 9 10 6 H 0.000000 7 C 3.717110 0.000000 8 H 3.220288 1.083572 0.000000 9 H 4.503987 1.079746 1.806845 0.000000 10 C 3.900952 1.341071 2.138594 2.132873 0.000000 11 H 4.821178 2.120124 3.102062 2.493311 1.091866 12 C 3.395900 2.466543 2.768036 3.459026 1.461184 13 H 4.145262 3.397312 3.834240 4.290793 2.168652 14 C 2.533857 2.932801 2.715327 4.006277 2.466545 15 H 2.245073 2.715331 2.113637 3.740556 2.768024 16 H 2.736135 4.006278 3.740550 5.075149 3.459031 11 12 13 14 15 11 H 0.000000 12 C 2.168651 0.000000 13 H 2.402765 1.091864 0.000000 14 C 3.397322 1.341076 2.120127 0.000000 15 H 3.834231 2.138592 3.102062 1.083575 0.000000 16 H 4.290812 2.132875 2.493309 1.079749 1.806859 16 16 H 0.000000 Symmetry turned off 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 3.4028532 2.2305105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6191256665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891769677808E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013939841 0.000269463 -0.005293002 2 1 -0.000766827 -0.000039503 -0.000322143 3 1 -0.000680771 -0.000030641 -0.000202426 4 6 -0.013944409 -0.000357859 -0.005297122 5 1 -0.000681809 0.000026101 -0.000203011 6 1 -0.000766449 0.000034720 -0.000322172 7 6 0.011917543 -0.004393476 0.004976559 8 1 0.000324826 -0.000424881 0.000009168 9 1 0.001750927 -0.000434735 0.000754479 10 6 0.001338300 -0.000610791 0.000213704 11 1 0.000065972 0.000136169 -0.000140528 12 6 0.001340538 0.000619022 0.000217673 13 1 0.000067683 -0.000135792 -0.000140065 14 6 0.011902792 0.004469382 0.004984467 15 1 0.000322700 0.000427093 0.000009600 16 1 0.001748826 0.000445730 0.000754819 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944409 RMS 0.004165281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442510 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35095 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658960 -0.670615 -0.318955 2 1 0 -2.032651 -1.266163 0.502814 3 1 0 -1.335878 -1.260244 -1.167043 4 6 0 -1.662884 0.660987 -0.319330 5 1 0 -1.343257 1.252034 -1.167741 6 1 0 -2.040188 1.254785 0.502060 7 6 0 0.520915 -1.470642 0.576584 8 1 0 0.014843 -1.063820 1.443693 9 1 0 0.431402 -2.543523 0.495093 10 6 0 1.242323 -0.727543 -0.274005 11 1 0 1.810392 -1.193617 -1.081996 12 6 0 1.237633 0.735102 -0.273779 13 1 0 1.802612 1.205060 -1.081684 14 6 0 0.511562 1.473293 0.577120 15 1 0 0.008207 1.062950 1.444154 16 1 0 0.415208 2.545613 0.496002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081492 0.000000 3 H 1.082265 1.809406 0.000000 4 C 1.331607 2.127570 2.125247 0.000000 5 H 2.125250 3.099570 2.512288 1.082266 0.000000 6 H 2.127573 2.520959 3.099569 1.081497 1.809408 7 C 2.488752 2.562802 2.555814 3.180484 3.732395 8 H 2.462347 2.262395 2.946010 2.982948 3.745291 9 H 2.922340 2.775476 2.744591 3.913848 4.507847 10 C 2.902189 3.408668 2.780001 3.220294 3.376790 11 H 3.590566 4.157627 3.148124 4.010593 3.991749 12 C 3.219989 3.911894 3.376726 2.901821 2.779817 13 H 4.010286 4.829785 3.991883 3.589828 3.147397 14 C 3.179694 3.739406 3.731938 2.488308 2.556140 15 H 2.982154 3.236663 3.744615 2.462518 2.946897 16 H 3.912856 4.530087 4.507390 2.921480 2.744738 6 7 8 9 10 6 H 0.000000 7 C 3.740689 0.000000 8 H 3.238172 1.083277 0.000000 9 H 4.531661 1.079689 1.806345 0.000000 10 C 3.912388 1.340197 2.137820 2.132343 0.000000 11 H 4.830204 2.119052 3.101604 2.492202 1.092143 12 C 3.408241 2.470244 2.771470 3.462738 1.462652 13 H 4.156661 3.398821 3.836856 4.291657 2.168231 14 C 2.562188 2.943950 2.726650 4.018454 2.470245 15 H 2.262800 2.726652 2.126781 3.753194 2.771458 16 H 2.774030 4.018453 3.753187 5.089162 3.462742 11 12 13 14 15 11 H 0.000000 12 C 2.168230 0.000000 13 H 2.398690 1.092142 0.000000 14 C 3.398829 1.340200 2.119055 0.000000 15 H 3.836847 2.137818 3.101604 1.083279 0.000000 16 H 4.291673 2.132345 2.492202 1.079691 1.806358 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486621 3.3476618 2.2037645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2812073831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869663546793E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.08D-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 -0.012601072 0.000175726 -0.004729371 2 1 -0.000770973 -0.000031143 -0.000312321 3 1 -0.000673923 -0.000023341 -0.000206898 4 6 -0.012604343 -0.000255294 -0.004732625 5 1 -0.000674735 0.000018889 -0.000207416 6 1 -0.000770629 0.000026381 -0.000312372 7 6 0.010661061 -0.003744183 0.004392180 8 1 0.000351718 -0.000403563 0.000051803 9 1 0.001617527 -0.000362655 0.000672756 10 6 0.001348803 -0.000442576 0.000240357 11 1 0.000075122 0.000119521 -0.000112154 12 6 0.001351147 0.000450866 0.000243742 13 1 0.000076597 -0.000119075 -0.000111750 14 6 0.010648130 0.003811725 0.004398726 15 1 0.000349655 0.000405891 0.000052216 16 1 0.001615915 0.000372829 0.000673127 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604343 RMS 0.003737023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61224 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677105 -0.670310 -0.325713 2 1 0 -2.046237 -1.266693 0.497349 3 1 0 -1.347643 -1.260700 -1.170697 4 6 0 -1.681033 0.660568 -0.326093 5 1 0 -1.355035 1.252412 -1.171403 6 1 0 -2.053767 1.255232 0.496594 7 6 0 0.536178 -1.475841 0.582837 8 1 0 0.021049 -1.070644 1.445001 9 1 0 0.459058 -2.550029 0.506396 10 6 0 1.244382 -0.728122 -0.273637 11 1 0 1.811817 -1.191632 -1.083916 12 6 0 1.239695 0.735693 -0.273406 13 1 0 1.804062 1.203084 -1.083597 14 6 0 0.526807 1.478590 0.583383 15 1 0 0.014377 1.069815 1.445469 16 1 0 0.442834 2.552291 0.507312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081370 0.000000 3 H 1.082175 1.808438 0.000000 4 C 1.330883 2.127384 2.125035 0.000000 5 H 2.125037 3.099739 2.513122 1.082176 0.000000 6 H 2.127387 2.521937 3.099740 1.081375 1.808439 7 C 2.524474 2.592280 2.582625 3.210361 3.754652 8 H 2.485845 2.282575 2.958262 3.005154 3.759757 9 H 2.964615 2.814877 2.781938 3.947272 4.534810 10 C 2.922523 3.422374 2.794091 3.238713 3.389022 11 H 3.608217 4.170205 3.161406 4.025536 4.001245 12 C 3.238411 3.924406 3.388957 2.922169 2.793926 13 H 4.025235 4.839834 4.001382 3.607496 3.160703 14 C 3.209587 3.763580 3.754206 2.524056 2.582975 15 H 3.004369 3.256429 3.759085 2.486027 2.959164 16 H 3.946294 4.558532 4.534360 2.963780 2.782105 6 7 8 9 10 6 H 0.000000 7 C 3.764839 0.000000 8 H 3.257919 1.082991 0.000000 9 H 4.560088 1.079662 1.805938 0.000000 10 C 3.924887 1.339472 2.137190 2.131791 0.000000 11 H 4.840237 2.118041 3.101114 2.490841 1.092418 12 C 3.421946 2.473656 2.775045 3.466043 1.463822 13 H 4.169241 3.400173 3.839634 4.292199 2.167679 14 C 2.591675 2.954446 2.738023 4.029924 2.473656 15 H 2.282972 2.738024 2.140469 3.766015 2.775034 16 H 2.813449 4.029922 3.766009 5.102346 3.466045 11 12 13 14 15 11 H 0.000000 12 C 2.167679 0.000000 13 H 2.394728 1.092417 0.000000 14 C 3.400179 1.339475 2.118043 0.000000 15 H 3.839625 2.137188 3.101114 1.082993 0.000000 16 H 4.292212 2.131792 2.490842 1.079664 1.805949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261370 3.2927978 2.1772232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9433409575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849794173463E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011324383 0.000112110 -0.004194612 2 1 -0.000753629 -0.000023995 -0.000295323 3 1 -0.000647661 -0.000017516 -0.000202222 4 6 -0.011326545 -0.000183350 -0.004197167 5 1 -0.000648274 0.000013267 -0.000202670 6 1 -0.000753302 0.000019373 -0.000295380 7 6 0.009471789 -0.003145785 0.003844871 8 1 0.000364053 -0.000370396 0.000081535 9 1 0.001461049 -0.000294048 0.000588151 10 6 0.001357215 -0.000320018 0.000265268 11 1 0.000078120 0.000103776 -0.000090817 12 6 0.001359502 0.000328337 0.000268122 13 1 0.000079391 -0.000103303 -0.000090466 14 6 0.009460677 0.003205550 0.003850292 15 1 0.000362129 0.000372772 0.000081882 16 1 0.001459870 0.000303226 0.000588535 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326545 RMS 0.003331678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320843 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87354 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695340 -0.670077 -0.332409 2 1 0 -2.060960 -1.267137 0.491588 3 1 0 -1.360184 -1.261088 -1.174617 4 6 0 -1.699270 0.660220 -0.332793 5 1 0 -1.367588 1.252718 -1.175331 6 1 0 -2.068484 1.255586 0.490833 7 6 0 0.551322 -1.480699 0.588963 8 1 0 0.028187 -1.077568 1.446922 9 1 0 0.486770 -2.556046 0.517376 10 6 0 1.246710 -0.728581 -0.273193 11 1 0 1.813430 -1.189712 -1.085690 12 6 0 1.242027 0.736166 -0.272957 13 1 0 1.805698 1.201173 -1.085365 14 6 0 0.541933 1.483543 0.589516 15 1 0 0.021479 1.076784 1.447396 16 1 0 0.470522 2.558481 0.518301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081264 0.000000 3 H 1.082099 1.807585 0.000000 4 C 1.330302 2.127235 2.124869 0.000000 5 H 2.124871 3.099848 2.513817 1.082099 0.000000 6 H 2.127238 2.522735 3.099849 1.081268 1.807586 7 C 2.559986 2.622806 2.610038 3.240113 3.777104 8 H 2.510501 2.305024 2.972158 3.028432 3.775530 9 H 3.006763 2.855325 2.819751 3.980694 4.561862 10 C 2.943227 3.437385 2.809274 3.257471 3.402051 11 H 3.626144 4.183862 3.175661 4.040812 4.011529 12 C 3.257174 3.937954 3.401987 2.942886 2.809127 13 H 4.040518 4.850813 4.011671 3.625438 3.174979 14 C 3.239354 3.788256 3.776667 2.559591 2.610409 15 H 3.027656 3.277818 3.774863 2.510693 2.973072 16 H 3.979730 4.587426 4.561421 3.005954 2.819939 6 7 8 9 10 6 H 0.000000 7 C 3.789495 0.000000 8 H 3.279290 1.082719 0.000000 9 H 4.588962 1.079658 1.805617 0.000000 10 C 3.938421 1.338864 2.136676 2.131228 0.000000 11 H 4.851202 2.117086 3.100611 2.489320 1.092687 12 C 3.436954 2.476787 2.778673 3.468962 1.464755 13 H 4.182900 3.401363 3.842484 4.292441 2.167036 14 C 2.622209 2.964257 2.749248 4.040609 2.476786 15 H 2.305413 2.749248 2.154362 3.778742 2.778661 16 H 2.853917 4.040607 3.778737 5.114553 3.468964 11 12 13 14 15 11 H 0.000000 12 C 2.167035 0.000000 13 H 2.390897 1.092686 0.000000 14 C 3.401369 1.338867 2.117088 0.000000 15 H 3.842475 2.136674 3.100611 1.082720 0.000000 16 H 4.292451 2.131230 2.489322 1.079659 1.805626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050584 3.2382633 2.1508908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064361381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832068373300E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010124722 0.000068775 -0.003694863 2 1 -0.000721599 -0.000018065 -0.000274096 3 1 -0.000608987 -0.000012968 -0.000191316 4 6 -0.010125989 -0.000132267 -0.003696862 5 1 -0.000609425 0.000008993 -0.000191695 6 1 -0.000721284 0.000013663 -0.000274152 7 6 0.008359059 -0.002601776 0.003340535 8 1 0.000366388 -0.000329471 0.000101778 9 1 0.001292808 -0.000231845 0.000505005 10 6 0.001365063 -0.000231292 0.000285101 11 1 0.000076996 0.000088850 -0.000074843 12 6 0.001367188 0.000239660 0.000287509 13 1 0.000078084 -0.000088377 -0.000074536 14 6 0.008349770 0.002654329 0.003344985 15 1 0.000364648 0.000331835 0.000102071 16 1 0.001292002 0.000239956 0.000505378 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125989 RMS 0.002953335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372652 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13484 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713701 -0.669898 -0.339045 2 1 0 -2.076737 -1.267502 0.485582 3 1 0 -1.373382 -1.261421 -1.178736 4 6 0 -1.717632 0.659926 -0.339432 5 1 0 -1.380795 1.252964 -1.179457 6 1 0 -2.084253 1.255855 0.484825 7 6 0 0.566351 -1.485193 0.594961 8 1 0 0.036251 -1.084423 1.449422 9 1 0 0.514182 -2.561518 0.527935 10 6 0 1.249356 -0.728945 -0.272665 11 1 0 1.815193 -1.187871 -1.087373 12 6 0 1.244677 0.736546 -0.272425 13 1 0 1.807484 1.199343 -1.087042 14 6 0 0.556946 1.488131 0.595522 15 1 0 0.029506 1.083691 1.449902 16 1 0 0.497914 2.564125 0.528868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081173 0.000000 3 H 1.082033 1.806848 0.000000 4 C 1.329831 2.127107 2.124738 0.000000 5 H 2.124740 3.099910 2.514396 1.082033 0.000000 6 H 2.127110 2.523369 3.099911 1.081176 1.806848 7 C 2.595324 2.654292 2.637923 3.269740 3.799663 8 H 2.536292 2.329641 2.987575 3.052681 3.792414 9 H 3.048498 2.896400 2.857600 4.013854 4.588725 10 C 2.964388 3.453676 2.825464 3.276651 3.415835 11 H 3.644363 4.198529 3.190731 4.056430 4.022498 12 C 3.276359 3.952541 3.415773 2.964058 2.825331 13 H 4.056144 4.862679 4.022645 3.643671 3.190068 14 C 3.268997 3.813383 3.799235 2.594950 2.638313 15 H 3.051914 3.300649 3.791752 2.536491 2.988500 16 H 4.012907 4.616500 4.588296 3.047714 2.857807 6 7 8 9 10 6 H 0.000000 7 C 3.814600 0.000000 8 H 3.302103 1.082463 0.000000 9 H 4.618015 1.079671 1.805372 0.000000 10 C 3.952995 1.338350 2.136252 2.130672 0.000000 11 H 4.863053 2.116189 3.100108 2.487721 1.092948 12 C 3.453243 2.479639 2.782262 3.471516 1.465499 13 H 4.197568 3.402393 3.845322 4.292418 2.166336 14 C 2.653703 2.973338 2.760127 4.050438 2.479638 15 H 2.330020 2.760125 2.168124 3.791106 2.782251 16 H 2.895012 4.050435 3.791102 5.125669 3.471517 11 12 13 14 15 11 H 0.000000 12 C 2.166336 0.000000 13 H 2.387227 1.092947 0.000000 14 C 3.402397 1.338352 2.116191 0.000000 15 H 3.845314 2.136250 3.100107 1.082464 0.000000 16 H 4.292427 2.130674 2.487723 1.079672 1.805379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854805 3.1840426 2.1247662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711355683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816363571865E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009009097 0.000039319 -0.003232942 2 1 -0.000679869 -0.000013295 -0.000250695 3 1 -0.000562991 -0.000009478 -0.000176410 4 6 -0.009009670 -0.000095666 -0.003234506 5 1 -0.000563283 0.000005816 -0.000176726 6 1 -0.000679568 0.000009164 -0.000250748 7 6 0.007327294 -0.002112391 0.002881375 8 1 0.000361459 -0.000284130 0.000114851 9 1 0.001121987 -0.000177713 0.000426391 10 6 0.001371435 -0.000167206 0.000297877 11 1 0.000073413 0.000074713 -0.000062745 12 6 0.001373356 0.000175622 0.000299908 13 1 0.000074337 -0.000074257 -0.000062474 14 6 0.007319775 0.002158320 0.002885013 15 1 0.000359938 0.000286444 0.000115091 16 1 0.001121484 0.000184738 0.000426739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009670 RMS 0.002603898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39614 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732221 -0.669763 -0.345619 2 1 0 -2.093504 -1.267796 0.479367 3 1 0 -1.387143 -1.261708 -1.182995 4 6 0 -1.736153 0.659676 -0.346009 5 1 0 -1.394562 1.253162 -1.183723 6 1 0 -2.101012 1.256047 0.478609 7 6 0 0.581258 -1.489293 0.600830 8 1 0 0.045247 -1.091042 1.452479 9 1 0 0.540961 -2.566404 0.537992 10 6 0 1.252376 -0.729232 -0.272050 11 1 0 1.817086 -1.186131 -1.089008 12 6 0 1.247701 0.736852 -0.271806 13 1 0 1.809399 1.197615 -1.088670 14 6 0 0.571839 1.492324 0.601399 15 1 0 0.038467 1.090368 1.452965 16 1 0 0.524676 2.569179 0.538933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081097 0.000000 3 H 1.081978 1.806219 0.000000 4 C 1.329445 2.126991 2.124634 0.000000 5 H 2.124635 3.099938 2.514881 1.081977 0.000000 6 H 2.126994 2.523854 3.099940 1.081099 1.806219 7 C 2.630509 2.686664 2.666164 3.299236 3.822245 8 H 2.563206 2.356363 3.004428 3.077816 3.810237 9 H 3.089558 2.937725 2.895101 4.046516 4.615153 10 C 2.986096 3.471252 2.842606 3.296337 3.430352 11 H 3.662901 4.214165 3.206498 4.072414 4.034081 12 C 3.296051 3.968190 3.430293 2.985774 2.842486 13 H 4.072137 4.875412 4.034235 3.662221 3.205853 14 C 3.298508 3.838907 3.821827 2.630154 2.666570 15 H 3.077060 3.324775 3.809581 2.563411 3.005361 16 H 4.045586 4.645513 4.614736 3.088798 2.895328 6 7 8 9 10 6 H 0.000000 7 C 3.840104 0.000000 8 H 3.326210 1.082227 0.000000 9 H 4.647008 1.079695 1.805191 0.000000 10 C 3.968631 1.337913 2.135899 2.130136 0.000000 11 H 4.875772 2.115356 3.099615 2.486117 1.093195 12 C 3.470816 2.482209 2.785723 3.473724 1.466092 13 H 4.213205 3.403266 3.848067 4.292180 2.165614 14 C 2.686082 2.981631 2.770454 4.059341 2.482208 15 H 2.356732 2.770452 2.181420 3.802848 2.785712 16 H 2.936357 4.059338 3.802846 5.135609 3.473724 11 12 13 14 15 11 H 0.000000 12 C 2.165614 0.000000 13 H 2.383759 1.093194 0.000000 14 C 3.403269 1.337915 2.115359 0.000000 15 H 3.848059 2.135897 3.099615 1.082229 0.000000 16 H 4.292187 2.130138 2.486120 1.079696 1.805197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674641 3.1301181 2.0988492 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9379594303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000289 0.000001 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802538348185E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.39D-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 -0.007979876 0.000019483 -0.002809765 2 1 -0.000632102 -0.000009566 -0.000226534 3 1 -0.000513331 -0.000006829 -0.000159190 4 6 -0.007979937 -0.000069290 -0.002810993 5 1 -0.000513505 0.000003497 -0.000159450 6 1 -0.000631820 0.000005738 -0.000226584 7 6 0.006378372 -0.001676921 0.002467593 8 1 0.000350780 -0.000237149 0.000122160 9 1 0.000955910 -0.000132279 0.000354496 10 6 0.001373953 -0.000120871 0.000302552 11 1 0.000068721 0.000061416 -0.000053255 12 6 0.001375663 0.000129314 0.000304266 13 1 0.000069498 -0.000060986 -0.000053017 14 6 0.006372531 0.001716808 0.002470557 15 1 0.000349500 0.000239383 0.000122351 16 1 0.000955643 0.000138251 0.000354812 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979937 RMS 0.002284030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496476 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.65743 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750929 -0.669663 -0.352125 2 1 0 -2.111210 -1.268027 0.472976 3 1 0 -1.401391 -1.261960 -1.187338 4 6 0 -1.754860 0.659458 -0.352518 5 1 0 -1.408815 1.253321 -1.188073 6 1 0 -2.118709 1.256171 0.472217 7 6 0 0.596029 -1.492965 0.606568 8 1 0 0.055179 -1.097257 1.456068 9 1 0 0.566807 -2.570678 0.547491 10 6 0 1.255826 -0.729457 -0.271347 11 1 0 1.819109 -1.184519 -1.090622 12 6 0 1.251156 0.737098 -0.271100 13 1 0 1.811443 1.196016 -1.090277 14 6 0 0.586597 1.496089 0.607143 15 1 0 0.048364 1.096646 1.456559 16 1 0 0.550511 2.573614 0.548441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081034 0.000000 3 H 1.081931 1.805692 0.000000 4 C 1.329127 2.126882 2.124550 0.000000 5 H 2.124551 3.099942 2.515291 1.081930 0.000000 6 H 2.126885 2.524210 3.099944 1.081036 1.805691 7 C 2.665545 2.719850 2.694652 3.328581 3.844765 8 H 2.591220 2.385135 3.022634 3.103751 3.828834 9 H 3.129707 2.978964 2.931924 4.078472 4.640930 10 C 3.008435 3.490130 2.860665 3.316611 3.445592 11 H 3.681796 4.230746 3.222882 4.088802 4.046239 12 C 3.316332 3.984932 3.445538 3.008121 2.860554 13 H 4.088535 4.889015 4.046402 3.681127 3.222251 14 C 3.327868 3.864777 3.844359 2.665206 2.695071 15 H 3.103005 3.350056 3.828185 2.591430 3.023573 16 H 4.077560 4.674256 4.640526 3.128970 2.932169 6 7 8 9 10 6 H 0.000000 7 C 3.865954 0.000000 8 H 3.351473 1.082014 0.000000 9 H 4.675728 1.079726 1.805061 0.000000 10 C 3.985360 1.337540 2.135602 2.129633 0.000000 11 H 4.889360 2.114596 3.099144 2.484574 1.093426 12 C 3.489691 2.484487 2.788966 3.475602 1.466563 13 H 4.229787 3.403988 3.850641 4.291781 2.164903 14 C 2.719273 2.989069 2.780021 4.067252 2.484486 15 H 2.385494 2.780019 2.193913 3.813718 2.788956 16 H 2.977617 4.067250 3.813717 5.144318 3.475602 11 12 13 14 15 11 H 0.000000 12 C 2.164902 0.000000 13 H 2.380548 1.093425 0.000000 14 C 3.403991 1.337541 2.114599 0.000000 15 H 3.850634 2.135600 3.099144 1.082015 0.000000 16 H 4.291787 2.129634 2.484577 1.079727 1.805067 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510778 3.0764816 2.0731451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6074034418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000237 0.000001 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790439901757E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007036751 0.000006370 -0.002425165 2 1 -0.000581051 -0.000006729 -0.000202593 3 1 -0.000462617 -0.000004827 -0.000140921 4 6 -0.007036455 -0.000050223 -0.002426137 5 1 -0.000462698 0.000001828 -0.000141132 6 1 -0.000580790 0.000003219 -0.000202639 7 6 0.005512872 -0.001294699 0.002098236 8 1 0.000335179 -0.000190880 0.000124511 9 1 0.000800241 -0.000095402 0.000290777 10 6 0.001369531 -0.000087218 0.000298865 11 1 0.000063988 0.000049089 -0.000045340 12 6 0.001371042 0.000095651 0.000300313 13 1 0.000064633 -0.000048686 -0.000045133 14 6 0.005508582 0.001329113 0.002100642 15 1 0.000334147 0.000193007 0.000124661 16 1 0.000800149 0.000100386 0.000291056 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036751 RMS 0.001993654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520907 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91872 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769846 -0.669590 -0.358555 2 1 0 -2.129810 -1.268205 0.466437 3 1 0 -1.416057 -1.262182 -1.191715 4 6 0 -1.773775 0.659268 -0.358950 5 1 0 -1.423483 1.253447 -1.192456 6 1 0 -2.137299 1.256237 0.465676 7 6 0 0.610639 -1.496174 0.612167 8 1 0 0.066024 -1.102903 1.460151 9 1 0 0.591468 -2.574322 0.556405 10 6 0 1.259764 -0.729632 -0.270562 11 1 0 1.821284 -1.183065 -1.092225 12 6 0 1.255098 0.737298 -0.270311 13 1 0 1.813638 1.194575 -1.091874 14 6 0 0.601198 1.499388 0.612749 15 1 0 0.059179 1.102361 1.460647 16 1 0 0.575165 2.577413 0.557365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080983 0.000000 3 H 1.081890 1.805255 0.000000 4 C 1.328864 2.126776 2.124483 0.000000 5 H 2.124484 3.099928 2.515640 1.081890 0.000000 6 H 2.126779 2.524453 3.099930 1.080986 1.805254 7 C 2.700417 2.753773 2.723278 3.357742 3.867135 8 H 2.620281 2.415881 3.042093 3.130374 3.848032 9 H 3.168747 3.019832 2.967793 4.109544 4.665872 10 C 3.031482 3.510333 2.879610 3.337546 3.461547 11 H 3.701100 4.248273 3.239836 4.105646 4.058959 12 C 3.337275 4.002804 3.461499 3.031174 2.879507 13 H 4.105390 4.903509 4.059132 3.700441 3.239218 14 C 3.357044 3.890936 3.866740 2.700092 2.723708 15 H 3.129638 3.376345 3.847390 2.620493 3.043036 16 H 4.108651 4.702545 4.665483 3.168032 2.968055 6 7 8 9 10 6 H 0.000000 7 C 3.892093 0.000000 8 H 3.377744 1.081824 0.000000 9 H 4.703997 1.079760 1.804971 0.000000 10 C 4.003219 1.337221 2.135349 2.129172 0.000000 11 H 4.903838 2.113919 3.098708 2.483149 1.093635 12 C 3.509891 2.486461 2.791905 3.477167 1.466937 13 H 4.247313 3.404569 3.852972 4.291283 2.164233 14 C 2.753201 2.995577 2.788624 4.074112 2.486459 15 H 2.416229 2.788621 2.205275 3.823478 2.791896 16 H 3.018505 4.074110 3.823477 5.151761 3.477166 11 12 13 14 15 11 H 0.000000 12 C 2.164232 0.000000 13 H 2.377652 1.093634 0.000000 14 C 3.404571 1.337222 2.113921 0.000000 15 H 3.852965 2.135347 3.098708 1.081825 0.000000 16 H 4.291288 2.129174 2.483152 1.079760 1.804976 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363935 3.0231437 2.0476656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2799935571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000179 0.000001 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779909802464E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-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 -0.006177901 -0.000002045 -0.002078369 2 1 -0.000528840 -0.000004617 -0.000179558 3 1 -0.000412692 -0.000003309 -0.000122534 4 6 -0.006177372 -0.000036416 -0.002079144 5 1 -0.000412704 0.000000634 -0.000122704 6 1 -0.000528602 0.000001430 -0.000179601 7 6 0.004730586 -0.000965330 0.001771548 8 1 0.000315221 -0.000147328 0.000122422 9 1 0.000659095 -0.000066379 0.000236000 10 6 0.001355066 -0.000062613 0.000287362 11 1 0.000059991 0.000037916 -0.000038231 12 6 0.001356393 0.000070975 0.000288585 13 1 0.000060519 -0.000037537 -0.000038052 14 6 0.004727685 0.000994823 0.001773495 15 1 0.000314431 0.000149324 0.000122540 16 1 0.000659125 0.000070473 0.000236242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177901 RMS 0.001732201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18001 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788982 -0.669540 -0.364893 2 1 0 -2.149262 -1.268338 0.459777 3 1 0 -1.431078 -1.262381 -1.196072 4 6 0 -1.792909 0.659099 -0.365291 5 1 0 -1.438504 1.253549 -1.196819 6 1 0 -2.156742 1.256253 0.459014 7 6 0 0.625059 -1.498885 0.617619 8 1 0 0.077725 -1.107832 1.464667 9 1 0 0.614749 -2.577333 0.564740 10 6 0 1.264239 -0.729766 -0.269700 11 1 0 1.823664 -1.181796 -1.093807 12 6 0 1.259578 0.737459 -0.269445 13 1 0 1.816036 1.193322 -1.093448 14 6 0 0.615609 1.502189 0.618206 15 1 0 0.070853 1.107364 1.465167 16 1 0 0.598443 2.580569 0.565709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080945 0.000000 3 H 1.081857 1.804899 0.000000 4 C 1.328645 2.126673 2.124430 0.000000 5 H 2.124431 3.099903 2.515940 1.081856 0.000000 6 H 2.126676 2.524602 3.099905 1.080946 1.804898 7 C 2.735093 2.788354 2.751928 3.386676 3.889263 8 H 2.650280 2.448476 3.062663 3.157541 3.867632 9 H 3.206527 3.060104 3.002493 4.139598 4.689839 10 C 3.055299 3.531881 2.899410 3.359202 3.478205 11 H 3.720878 4.266761 3.257345 4.123012 4.072254 12 C 3.358940 4.021837 3.478164 3.054996 2.899313 13 H 4.122766 4.918929 4.072438 3.720227 3.256738 14 C 3.385994 3.917325 3.888879 2.734781 2.752366 15 H 3.156817 3.403480 3.866999 2.650495 3.063608 16 H 4.138723 4.730242 4.689466 3.205834 3.002772 6 7 8 9 10 6 H 0.000000 7 C 3.918462 0.000000 8 H 3.404860 1.081660 0.000000 9 H 4.731671 1.079793 1.804909 0.000000 10 C 4.022239 1.336948 2.135130 2.128763 0.000000 11 H 4.919244 2.113333 3.098316 2.481890 1.093819 12 C 3.531436 2.488117 2.794463 3.478436 1.467232 13 H 4.265801 3.405019 3.854996 4.290748 2.163633 14 C 2.787787 3.001089 2.796074 4.079873 2.488116 15 H 2.448814 2.796071 2.215207 3.831916 2.794455 16 H 3.058797 4.079871 3.831916 5.157928 3.478435 11 12 13 14 15 11 H 0.000000 12 C 2.163632 0.000000 13 H 2.375130 1.093818 0.000000 14 C 3.405020 1.336949 2.113335 0.000000 15 H 3.854990 2.135129 3.098316 1.081660 0.000000 16 H 4.290752 2.128764 2.481893 1.079794 1.804913 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234763 2.9701400 2.0224284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9562978126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000117 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770788829322E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005400644 -0.000007211 -0.001768201 2 1 -0.000477142 -0.000003070 -0.000157926 3 1 -0.000364809 -0.000002145 -0.000104695 4 6 -0.005399975 -0.000026391 -0.001768825 5 1 -0.000364774 -0.000000222 -0.000104830 6 1 -0.000476930 0.000000200 -0.000157969 7 6 0.004030590 -0.000688461 0.001485104 8 1 0.000291498 -0.000108158 0.000116387 9 1 0.000535074 -0.000044177 0.000190244 10 6 0.001328066 -0.000044475 0.000269408 11 1 0.000057194 0.000028094 -0.000031443 12 6 0.001329231 0.000052688 0.000270432 13 1 0.000057617 -0.000027731 -0.000031289 14 6 0.004028888 0.000713568 0.001486675 15 1 0.000290930 0.000109998 0.000116481 16 1 0.000535186 0.000047493 0.000190447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400644 RMS 0.001498704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463737 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.44129 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808340 -0.669509 -0.371122 2 1 0 -2.169527 -1.268435 0.453021 3 1 0 -1.446386 -1.262561 -1.200358 4 6 0 -1.812264 0.658948 -0.371522 5 1 0 -1.453810 1.253629 -1.201110 6 1 0 -2.176996 1.256227 0.452256 7 6 0 0.639251 -1.501074 0.622909 8 1 0 0.090171 -1.111923 1.469524 9 1 0 0.636529 -2.579720 0.572529 10 6 0 1.269292 -0.729866 -0.268771 11 1 0 1.826326 -1.180739 -1.095334 12 6 0 1.264635 0.737590 -0.268513 13 1 0 1.818715 1.192281 -1.094969 14 6 0 0.629798 1.504467 0.623502 15 1 0 0.083278 1.111533 1.470027 16 1 0 0.620224 2.583092 0.573506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080916 0.000000 3 H 1.081828 1.804613 0.000000 4 C 1.328463 2.126573 2.124389 0.000000 5 H 2.124389 3.099872 2.516200 1.081828 0.000000 6 H 2.126575 2.524674 3.099874 1.080918 1.804612 7 C 2.769531 2.823511 2.780480 3.415335 3.911053 8 H 2.681055 2.482743 3.084148 3.185074 3.887416 9 H 3.242957 3.099629 3.035880 4.168547 4.712735 10 C 3.079925 3.554788 2.920021 3.381619 3.495539 11 H 3.741208 4.286250 3.275419 4.140977 4.086151 12 C 3.381366 4.042056 3.495507 3.079627 2.919928 13 H 4.140742 4.935329 4.086348 3.740566 3.274821 14 C 3.414669 3.943890 3.910683 2.769231 2.780926 15 H 3.184363 3.431280 3.886792 2.681272 3.085094 16 H 4.167692 4.757256 4.712378 3.242284 3.036174 6 7 8 9 10 6 H 0.000000 7 C 3.945007 0.000000 8 H 3.432641 1.081520 0.000000 9 H 4.758664 1.079825 1.804864 0.000000 10 C 4.042444 1.336715 2.134939 2.128411 0.000000 11 H 4.935629 2.112847 3.097978 2.480833 1.093975 12 C 3.554338 2.489449 2.796576 3.479427 1.467463 13 H 4.285290 3.405349 3.856663 4.290233 2.163127 14 C 2.822949 3.005556 2.802222 4.084510 2.489447 15 H 2.483070 2.802219 2.223467 3.838872 2.796569 16 H 3.098340 4.084509 3.838872 5.162837 3.479426 11 12 13 14 15 11 H 0.000000 12 C 2.163126 0.000000 13 H 2.373032 1.093974 0.000000 14 C 3.405350 1.336716 2.112848 0.000000 15 H 3.856658 2.134938 3.097978 1.081520 0.000000 16 H 4.290236 2.128412 2.480836 1.079825 1.804867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123706 2.9175323 1.9974534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6368954157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762921257530E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004701708 -0.000010182 -0.001493181 2 1 -0.000427283 -0.000001940 -0.000138051 3 1 -0.000319770 -0.000001229 -0.000087833 4 6 -0.004700979 -0.000019067 -0.001493692 5 1 -0.000319701 -0.000000847 -0.000087941 6 1 -0.000427094 -0.000000626 -0.000138090 7 6 0.003411036 -0.000463266 0.001235863 8 1 0.000264795 -0.000074622 0.000107053 9 1 0.000429312 -0.000027644 0.000152930 10 6 0.001287191 -0.000031028 0.000247077 11 1 0.000055724 0.000019787 -0.000024776 12 6 0.001288207 0.000039007 0.000247936 13 1 0.000056061 -0.000019434 -0.000024647 14 6 0.003410313 0.000484503 0.001237126 15 1 0.000264420 0.000076292 0.000107123 16 1 0.000429475 0.000030296 0.000153103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701708 RMS 0.001291827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70258 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.827912 -0.669493 -0.377220 2 1 0 -2.190571 -1.268504 0.446190 3 1 0 -1.461906 -1.262724 -1.204515 4 6 0 -1.831833 0.658810 -0.377621 5 1 0 -1.469327 1.253691 -1.205273 6 1 0 -2.198030 1.256169 0.445424 7 6 0 0.653182 -1.502736 0.628019 8 1 0 0.103207 -1.115103 1.474603 9 1 0 0.656771 -2.581507 0.579822 10 6 0 1.274950 -0.729938 -0.267785 11 1 0 1.829377 -1.179906 -1.096756 12 6 0 1.270297 0.737697 -0.267523 13 1 0 1.821781 1.191467 -1.096384 14 6 0 0.643727 1.506216 0.628617 15 1 0 0.096299 1.114795 1.475109 16 1 0 0.640471 2.585005 0.580808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080897 0.000000 3 H 1.081805 1.804388 0.000000 4 C 1.328309 2.126475 2.124357 0.000000 5 H 2.124357 3.099837 2.516427 1.081804 0.000000 6 H 2.126477 2.524684 3.099839 1.080899 1.804387 7 C 2.803681 2.859171 2.808805 3.443674 3.932417 8 H 2.712386 2.518449 3.106291 3.212768 3.907145 9 H 3.278014 3.138342 3.067872 4.196367 4.734512 10 C 3.105379 3.579057 2.941378 3.404817 3.513506 11 H 3.762183 4.306799 3.294088 4.159626 4.100685 12 C 3.404573 4.063476 3.513485 3.105085 2.941286 13 H 4.159403 4.952773 4.100897 3.761547 3.293497 14 C 3.443024 3.970591 3.932060 2.803392 2.809256 15 H 3.212070 3.459561 3.906532 2.712604 3.107237 16 H 4.195532 4.783560 4.734173 3.277362 3.068180 6 7 8 9 10 6 H 0.000000 7 C 3.971689 0.000000 8 H 3.460901 1.081404 0.000000 9 H 4.784946 1.079852 1.804828 0.000000 10 C 4.063850 1.336517 2.134771 2.128118 0.000000 11 H 4.953058 2.112464 3.097700 2.480001 1.094100 12 C 3.578603 2.490456 2.798208 3.480162 1.467643 13 H 4.305838 3.405573 3.857945 4.289784 2.162730 14 C 2.858613 3.008967 2.806985 4.088035 2.490455 15 H 2.518766 2.806983 2.229909 3.844257 2.798203 16 H 3.137073 4.088034 3.844258 5.166537 3.480161 11 12 13 14 15 11 H 0.000000 12 C 2.162730 0.000000 13 H 2.371385 1.094099 0.000000 14 C 3.405573 1.336518 2.112466 0.000000 15 H 3.857940 2.134770 3.097700 1.081405 0.000000 16 H 4.289787 2.128119 2.480003 1.079852 1.804831 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030831 2.8654059 1.9727572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3223097901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756158599621E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004077333 -0.000011728 -0.001251515 2 1 -0.000380272 -0.000001102 -0.000120171 3 1 -0.000278010 -0.000000478 -0.000072184 4 6 -0.004076593 -0.000013642 -0.001251937 5 1 -0.000277922 -0.000001331 -0.000072269 6 1 -0.000380107 -0.000001179 -0.000120207 7 6 0.002868886 -0.000287867 0.001020309 8 1 0.000236119 -0.000047484 0.000095273 9 1 0.000341572 -0.000015689 0.000122946 10 6 0.001232531 -0.000021022 0.000222862 11 1 0.000055433 0.000013087 -0.000018266 12 6 0.001233420 0.000028677 0.000223573 13 1 0.000055693 -0.000012736 -0.000018160 14 6 0.002868918 0.000305728 0.001021327 15 1 0.000235903 0.000048971 0.000095330 16 1 0.000341761 0.000017794 0.000123090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077333 RMS 0.001109888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334978 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96386 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847684 -0.669490 -0.383161 2 1 0 -2.212375 -1.268551 0.439299 3 1 0 -1.477552 -1.262875 -1.208484 4 6 0 -1.851600 0.658683 -0.383564 5 1 0 -1.484969 1.253740 -1.209246 6 1 0 -2.219824 1.256085 0.438530 7 6 0 0.666818 -1.503890 0.632926 8 1 0 0.116634 -1.117360 1.479759 9 1 0 0.675515 -2.582740 0.586673 10 6 0 1.281223 -0.729988 -0.266746 11 1 0 1.832938 -1.179298 -1.098005 12 6 0 1.276575 0.737787 -0.266481 13 1 0 1.825356 1.190882 -1.097627 14 6 0 0.657364 1.507455 0.633529 15 1 0 0.109716 1.117137 1.480269 16 1 0 0.659223 2.586354 0.587668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080886 0.000000 3 H 1.081786 1.804213 0.000000 4 C 1.328179 2.126381 2.124333 0.000000 5 H 2.124333 3.099802 2.516625 1.081786 0.000000 6 H 2.126383 2.524648 3.099804 1.080887 1.804213 7 C 2.837495 2.895277 2.836759 3.471658 3.953265 8 H 2.744013 2.555328 3.128779 3.240409 3.926575 9 H 3.311742 3.176275 3.098440 4.223091 4.755164 10 C 3.131657 3.604689 2.963390 3.428796 3.532039 11 H 3.783898 4.328491 3.313387 4.179046 4.115890 12 C 3.428562 4.086110 3.532030 3.131365 2.963298 13 H 4.178836 4.971341 4.116116 3.783269 3.312802 14 C 3.471025 3.997417 3.952923 2.837216 2.837213 15 H 3.239725 3.488156 3.925973 2.744233 3.129723 16 H 4.222276 4.809198 4.754843 3.311109 3.098761 6 7 8 9 10 6 H 0.000000 7 C 3.998494 0.000000 8 H 3.489475 1.081311 0.000000 9 H 4.810562 1.079876 1.804795 0.000000 10 C 4.086470 1.336348 2.134620 2.127885 0.000000 11 H 4.971611 2.112184 3.097484 2.479399 1.094194 12 C 3.604231 2.491155 2.799355 3.480667 1.467782 13 H 4.327529 3.405704 3.858838 4.289431 2.162449 14 C 2.894723 3.011360 2.810365 4.090503 2.491154 15 H 2.555637 2.810362 2.234508 3.848081 2.799350 16 H 3.175023 4.090502 3.848082 5.169120 3.480666 11 12 13 14 15 11 H 0.000000 12 C 2.162449 0.000000 13 H 2.370192 1.094193 0.000000 14 C 3.405705 1.336349 2.112185 0.000000 15 H 3.858835 2.134620 3.097484 1.081312 0.000000 16 H 4.289433 2.127885 2.479401 1.079876 1.804797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955681 2.8138621 1.9483468 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0129243793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750362589993E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.42D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003523218 -0.000012416 -0.001041063 2 1 -0.000336826 -0.000000443 -0.000104436 3 1 -0.000239703 0.000000179 -0.000057815 4 6 -0.003522514 -0.000009516 -0.001041420 5 1 -0.000239604 -0.000001743 -0.000057882 6 1 -0.000336682 -0.000001576 -0.000104469 7 6 0.002399704 -0.000158830 0.000834665 8 1 0.000206627 -0.000026939 0.000082062 9 1 0.000270505 -0.000007388 0.000098886 10 6 0.001165667 -0.000013580 0.000199203 11 1 0.000055953 0.000007982 -0.000012101 12 6 0.001166435 0.000020833 0.000199784 13 1 0.000056150 -0.000007628 -0.000012015 14 6 0.002400269 0.000173775 0.000835488 15 1 0.000206531 0.000028239 0.000082107 16 1 0.000270704 0.000009053 0.000099005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523218 RMS 0.000950907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22514 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867638 -0.669497 -0.388919 2 1 0 -2.234942 -1.268584 0.432352 3 1 0 -1.493216 -1.263013 -1.212193 4 6 0 -1.871550 0.658566 -0.389325 5 1 0 -1.500627 1.253775 -1.212959 6 1 0 -2.242379 1.255983 0.431581 7 6 0 0.680133 -1.504583 0.637598 8 1 0 0.130230 -1.118756 1.484841 9 1 0 0.692866 -2.583485 0.593118 10 6 0 1.288112 -0.730021 -0.265652 11 1 0 1.837141 -1.178900 -1.099006 12 6 0 1.283469 0.737862 -0.265384 13 1 0 1.829571 1.190510 -1.098622 14 6 0 0.670684 1.508231 0.638206 15 1 0 0.123308 1.118618 1.485353 16 1 0 0.676586 2.587208 0.594120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080882 0.000000 3 H 1.081772 1.804083 0.000000 4 C 1.328069 2.126292 2.124315 0.000000 5 H 2.124314 3.099768 2.516798 1.081772 0.000000 6 H 2.126293 2.524578 3.099770 1.080883 1.804083 7 C 2.870931 2.931805 2.864181 3.499267 3.973514 8 H 2.775660 2.593109 3.151250 3.267796 3.945468 9 H 3.344238 3.213545 3.127579 4.248802 4.774714 10 C 3.158737 3.631690 2.985935 3.453539 3.551043 11 H 3.806455 4.351432 3.333342 4.199323 4.131777 12 C 3.453316 4.109973 3.551046 3.158448 2.985843 13 H 4.199125 4.991121 4.132019 3.805832 3.332760 14 C 3.498651 4.024393 3.973189 2.870662 2.864638 15 H 3.267127 3.516943 3.944879 2.775882 3.152193 16 H 4.248007 4.834283 4.774412 3.343623 3.127912 6 7 8 9 10 6 H 0.000000 7 C 4.025450 0.000000 8 H 3.518240 1.081239 0.000000 9 H 4.835626 1.079894 1.804761 0.000000 10 C 4.110318 1.336206 2.134486 2.127706 0.000000 11 H 4.991376 2.111997 3.097326 2.479014 1.094260 12 C 3.631228 2.491576 2.800049 3.480974 1.467890 13 H 4.350469 3.405759 3.859371 4.289186 2.162280 14 C 2.931256 3.012829 2.812462 4.092025 2.491575 15 H 2.593411 2.812460 2.237385 3.850461 2.800045 16 H 3.212310 4.092024 3.850462 5.170719 3.480974 11 12 13 14 15 11 H 0.000000 12 C 2.162279 0.000000 13 H 2.369421 1.094259 0.000000 14 C 3.405759 1.336206 2.111998 0.000000 15 H 3.859369 2.134486 3.097326 1.081239 0.000000 16 H 4.289188 2.127707 2.479015 1.079894 1.804763 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897197 2.7630087 1.9242141 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7089137170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745407160804E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003034538 -0.000012658 -0.000859363 2 1 -0.000297379 0.000000139 -0.000090925 3 1 -0.000204846 0.000000809 -0.000044661 4 6 -0.003033885 -0.000006246 -0.000859666 5 1 -0.000204745 -0.000002150 -0.000044714 6 1 -0.000297254 -0.000001920 -0.000090956 7 6 0.001997716 -0.000070901 0.000675228 8 1 0.000177476 -0.000012619 0.000068435 9 1 0.000214012 -0.000001989 0.000079337 10 6 0.001089343 -0.000008074 0.000177981 11 1 0.000056835 0.000004354 -0.000006510 12 6 0.001089998 0.000014862 0.000178447 13 1 0.000056983 -0.000003997 -0.000006442 14 6 0.001998612 0.000083349 0.000675901 15 1 0.000177464 0.000013735 0.000068473 16 1 0.000214208 0.000003305 0.000079435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034538 RMS 0.000812713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248150 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48642 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887755 -0.669512 -0.394469 2 1 0 -2.258305 -1.268609 0.425339 3 1 0 -1.508768 -1.263139 -1.215558 4 6 0 -1.891662 0.658456 -0.394877 5 1 0 -1.516171 1.253799 -1.216329 6 1 0 -2.265732 1.255866 0.424565 7 6 0 0.693108 -1.504892 0.641998 8 1 0 0.143764 -1.119417 1.489694 9 1 0 0.708974 -2.583832 0.599158 10 6 0 1.295606 -0.730039 -0.264491 11 1 0 1.842116 -1.178679 -1.099681 12 6 0 1.290967 0.737926 -0.264220 13 1 0 1.834556 1.190320 -1.099292 14 6 0 0.683665 1.508620 0.642610 15 1 0 0.136843 1.119365 1.490209 16 1 0 0.692707 2.587655 0.600168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080883 0.000000 3 H 1.081763 1.803990 0.000000 4 C 1.327974 2.126208 2.124301 0.000000 5 H 2.124301 3.099738 2.516949 1.081762 0.000000 6 H 2.126209 2.524486 3.099740 1.080884 1.803989 7 C 2.903959 2.968772 2.890885 3.526503 3.993078 8 H 2.807055 2.631548 3.173312 3.294754 3.963597 9 H 3.375636 3.250349 3.155282 4.273622 4.793191 10 C 3.186589 3.660083 3.008860 3.479023 3.570392 11 H 3.829949 4.375754 3.353950 4.220535 4.148331 12 C 3.478811 4.135094 3.570409 3.186302 3.008765 13 H 4.220349 5.012219 4.148589 3.829331 3.353371 14 C 3.525904 4.051592 3.992768 2.903699 2.891344 15 H 3.294100 3.545857 3.963021 2.807280 3.174253 16 H 4.272848 4.858992 4.792908 3.375039 3.155626 6 7 8 9 10 6 H 0.000000 7 C 4.052628 0.000000 8 H 3.547131 1.081184 0.000000 9 H 4.860313 1.079907 1.804724 0.000000 10 C 4.135425 1.336085 2.134367 2.127575 0.000000 11 H 5.012459 2.111890 3.097221 2.478814 1.094301 12 C 3.659617 2.491766 2.800360 3.481123 1.467972 13 H 4.374790 3.405754 3.859600 4.289043 2.162206 14 C 2.968227 3.013526 2.813472 4.092761 2.491765 15 H 2.631843 2.813470 2.238793 3.851620 2.800357 16 H 3.249132 4.092760 3.851620 5.171513 3.481122 11 12 13 14 15 11 H 0.000000 12 C 2.162206 0.000000 13 H 2.369011 1.094300 0.000000 14 C 3.405754 1.336086 2.111891 0.000000 15 H 3.859598 2.134366 3.097221 1.081184 0.000000 16 H 4.289044 2.127576 2.478815 1.079907 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853767 2.7129515 1.9003359 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4102249767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000175 -0.000001 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741179276449E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002606051 -0.000012771 -0.000703696 2 1 -0.000262080 0.000000738 -0.000079676 3 1 -0.000173325 0.000001487 -0.000032548 4 6 -0.002605467 -0.000003478 -0.000703959 5 1 -0.000173225 -0.000002626 -0.000032590 6 1 -0.000261970 -0.000002307 -0.000079703 7 6 0.001656130 -0.000017122 0.000538696 8 1 0.000149662 -0.000003674 0.000055251 9 1 0.000169648 0.000001137 0.000063123 10 6 0.001006984 -0.000003996 0.000160139 11 1 0.000057665 0.000001992 -0.000001670 12 6 0.001007542 0.000010276 0.000160509 13 1 0.000057773 -0.000001631 -0.000001617 14 6 0.001657179 0.000027453 0.000539250 15 1 0.000149702 0.000004615 0.000055286 16 1 0.000169833 -0.000000093 0.000063204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606051 RMS 0.000693092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74770 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908018 -0.669535 -0.399784 2 1 0 -2.282540 -1.268629 0.418228 3 1 0 -1.524041 -1.263254 -1.218478 4 6 0 -1.911920 0.658353 -0.400193 5 1 0 -1.531437 1.253813 -1.219254 6 1 0 -2.289956 1.255741 0.417450 7 6 0 0.705726 -1.504911 0.646081 8 1 0 0.157013 -1.119522 1.494173 9 1 0 0.724002 -2.583883 0.604760 10 6 0 1.303690 -0.730045 -0.263244 11 1 0 1.847987 -1.178594 -1.099956 12 6 0 1.299056 0.737983 -0.262970 13 1 0 1.840436 1.190271 -1.099561 14 6 0 0.696292 1.508718 0.646697 15 1 0 0.150098 1.119554 1.494691 16 1 0 0.707751 2.587799 0.605778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080890 0.000000 3 H 1.081759 1.803928 0.000000 4 C 1.327894 2.126130 2.124291 0.000000 5 H 2.124291 3.099712 2.517078 1.081758 0.000000 6 H 2.126132 2.524381 3.099713 1.080891 1.803928 7 C 2.936553 3.006240 2.916649 3.553374 4.011849 8 H 2.837941 2.670451 3.194539 3.321136 3.980737 9 H 3.406077 3.286941 3.181502 4.297686 4.810607 10 C 3.215179 3.689922 3.031971 3.505218 3.589930 11 H 3.854472 4.401619 3.375173 4.242752 4.165494 12 C 3.505017 4.161532 3.589961 3.214893 3.031872 13 H 4.242579 5.034760 4.165769 3.853859 3.374595 14 C 3.552793 4.079130 4.011557 2.936303 2.917110 15 H 3.320499 3.574901 3.980176 2.838170 3.195478 16 H 4.296932 4.883549 4.810344 3.405498 3.181858 6 7 8 9 10 6 H 0.000000 7 C 4.080145 0.000000 8 H 3.576152 1.081143 0.000000 9 H 4.884847 1.079917 1.804684 0.000000 10 C 4.161849 1.335983 2.134262 2.127483 0.000000 11 H 5.034986 2.111845 3.097158 2.478757 1.094323 12 C 3.689452 2.491784 2.800382 3.481154 1.468035 13 H 4.400653 3.405707 3.859600 4.288983 2.162207 14 C 3.005700 3.013644 2.813660 4.092909 2.491784 15 H 2.670741 2.813659 2.239087 3.851855 2.800379 16 H 3.285741 4.092909 3.851855 5.171707 3.481154 11 12 13 14 15 11 H 0.000000 12 C 2.162206 0.000000 13 H 2.368877 1.094322 0.000000 14 C 3.405707 1.335983 2.111846 0.000000 15 H 3.859599 2.134262 3.097158 1.081143 0.000000 16 H 4.288983 2.127483 2.478758 1.079917 1.804685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823427 2.6637878 1.8766784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1166380831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000218 -0.000001 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737578714093E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002232247 -0.000013015 -0.000571214 2 1 -0.000230865 0.000001468 -0.000070728 3 1 -0.000145005 0.000002304 -0.000021208 4 6 -0.002231735 -0.000000919 -0.000571444 5 1 -0.000144908 -0.000003261 -0.000021242 6 1 -0.000230768 -0.000002849 -0.000070750 7 6 0.001367622 0.000010601 0.000422297 8 1 0.000123925 0.000001074 0.000043111 9 1 0.000134986 0.000002564 0.000049441 10 6 0.000922161 -0.000000977 0.000145663 11 1 0.000058144 0.000000623 0.000002335 12 6 0.000922630 0.000006731 0.000145953 13 1 0.000058221 -0.000000261 0.000002373 14 6 0.001368694 -0.000002057 0.000422763 15 1 0.000123994 -0.000000294 0.000043142 16 1 0.000135152 -0.000001734 0.000049508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232247 RMS 0.000589912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394023 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00898 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928407 -0.669564 -0.404832 2 1 0 -2.307772 -1.268649 0.410966 3 1 0 -1.538828 -1.263357 -1.220823 4 6 0 -1.932304 0.658254 -0.405244 5 1 0 -1.546215 1.253818 -1.221603 6 1 0 -2.315177 1.255609 0.410185 7 6 0 0.717971 -1.504744 0.649798 8 1 0 0.169764 -1.119269 1.498141 9 1 0 0.738105 -2.583742 0.609863 10 6 0 1.312350 -0.730042 -0.261886 11 1 0 1.854873 -1.178596 -1.099759 12 6 0 1.307720 0.738034 -0.261610 13 1 0 1.847329 1.190316 -1.099360 14 6 0 0.708548 1.508628 0.650419 15 1 0 0.162858 1.119381 1.498662 16 1 0 0.721871 2.587746 0.610888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080901 0.000000 3 H 1.081759 1.803895 0.000000 4 C 1.327824 2.126060 2.124284 0.000000 5 H 2.124284 3.099692 2.517186 1.081759 0.000000 6 H 2.126061 2.524269 3.099693 1.080902 1.803895 7 C 2.968685 3.044323 2.941196 3.579893 4.029683 8 H 2.868077 2.709695 3.214469 3.346812 3.996640 9 H 3.435691 3.323612 3.206127 4.321119 4.826930 10 C 3.244472 3.721304 3.055028 3.532096 3.609453 11 H 3.880109 4.429222 3.396917 4.266038 4.183167 12 C 3.531906 4.189381 3.609500 3.244187 3.054924 13 H 4.265877 5.058899 4.183458 3.879499 3.396339 14 C 3.579330 4.107163 4.029410 2.968444 2.941658 15 H 3.346193 3.604134 3.996095 2.868310 3.215408 16 H 4.320386 4.908206 4.826688 3.435129 3.206494 6 7 8 9 10 6 H 0.000000 7 C 4.108157 0.000000 8 H 3.605361 1.081114 0.000000 9 H 4.909483 1.079925 1.804642 0.000000 10 C 4.189683 1.335896 2.134173 2.127418 0.000000 11 H 5.059111 2.111840 3.097126 2.478793 1.094332 12 C 3.720829 2.491691 2.800221 3.481110 1.468084 13 H 4.428255 3.405636 3.859458 4.288978 2.162254 14 C 3.043787 3.013387 2.813318 4.092678 2.491691 15 H 2.709981 2.813317 2.238661 3.851493 2.800219 16 H 3.322428 4.092678 3.851493 5.171514 3.481109 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 H 2.368924 1.094332 0.000000 14 C 3.405636 1.335896 2.111841 0.000000 15 H 3.859456 2.134173 3.097127 1.081114 0.000000 16 H 4.288979 2.127418 2.478793 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804178 2.6156067 1.8532075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8279010926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734517088889E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001907620 -0.000013651 -0.000459070 2 1 -0.000203471 0.000002474 -0.000064180 3 1 -0.000119764 0.000003389 -0.000010268 4 6 -0.001907187 0.000001731 -0.000459275 5 1 -0.000119670 -0.000004184 -0.000010293 6 1 -0.000203383 -0.000003692 -0.000064199 7 6 0.001124914 0.000020604 0.000323771 8 1 0.000100720 0.000002922 0.000032313 9 1 0.000107852 0.000002848 0.000037848 10 6 0.000838114 0.000001234 0.000133821 11 1 0.000058109 -0.000000044 0.000005524 12 6 0.000838505 0.000003996 0.000134040 13 1 0.000058160 0.000000403 0.000005550 14 6 0.001125923 -0.000013562 0.000324170 15 1 0.000100800 -0.000002286 0.000032345 16 1 0.000107997 -0.000002183 0.000037903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907620 RMS 0.000501221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828458 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27026 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948900 -0.669598 -0.409581 2 1 0 -2.334177 -1.268673 0.403469 3 1 0 -1.552862 -1.263447 -1.222426 4 6 0 -1.952792 0.658160 -0.409995 5 1 0 -1.560241 1.253814 -1.223210 6 1 0 -2.341571 1.255474 0.402685 7 6 0 0.729820 -1.504485 0.653097 8 1 0 0.181815 -1.118840 1.501467 9 1 0 0.751410 -2.583506 0.614395 10 6 0 1.321575 -0.730032 -0.260395 11 1 0 1.862886 -1.178642 -1.099025 12 6 0 1.316948 0.738082 -0.260118 13 1 0 1.855347 1.190411 -1.098623 14 6 0 0.720408 1.508443 0.653722 15 1 0 0.174921 1.119030 1.501992 16 1 0 0.735193 2.587593 0.615427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080916 0.000000 3 H 1.081767 1.803889 0.000000 4 C 1.327764 2.125997 2.124280 0.000000 5 H 2.124279 3.099678 2.517273 1.081766 0.000000 6 H 2.125998 2.524158 3.099679 1.080917 1.803888 7 C 3.000310 3.083179 2.964173 3.606051 4.046371 8 H 2.897218 2.749230 3.232585 3.371641 4.010999 9 H 3.464570 3.360672 3.228952 4.344017 4.842060 10 C 3.274433 3.754380 3.077729 3.559626 3.628708 11 H 3.906939 4.458804 3.419028 4.290455 4.201198 12 C 3.559448 4.218782 3.628769 3.274149 3.077620 13 H 4.290304 5.084829 4.201504 3.906331 3.418447 14 C 3.605507 4.135878 4.046117 3.000078 2.964636 15 H 3.371041 3.633655 4.010472 2.897457 3.233524 16 H 4.343304 4.933228 4.841839 3.464024 3.229329 6 7 8 9 10 6 H 0.000000 7 C 4.136849 0.000000 8 H 3.634855 1.081093 0.000000 9 H 4.934483 1.079931 1.804600 0.000000 10 C 4.219069 1.335821 2.134099 2.127372 0.000000 11 H 5.085028 2.111858 3.097116 2.478877 1.094334 12 C 3.753900 2.491543 2.799976 3.481027 1.468121 13 H 4.457834 3.405554 3.859251 4.289005 2.162323 14 C 3.082649 3.012943 2.812716 4.092256 2.491542 15 H 2.749513 2.812715 2.237881 3.850837 2.799974 16 H 3.359505 4.092255 3.850837 5.171125 3.481027 11 12 13 14 15 11 H 0.000000 12 C 2.162323 0.000000 13 H 2.369065 1.094334 0.000000 14 C 3.405554 1.335822 2.111858 0.000000 15 H 3.859250 2.134099 3.097116 1.081093 0.000000 16 H 4.289005 2.127372 2.478877 1.079931 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794375 2.5684928 1.8299020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5439137975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731916523806E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001626893 -0.000015014 -0.000364551 2 1 -0.000179468 0.000003968 -0.000060267 3 1 -0.000097552 0.000004941 0.000000800 4 6 -0.001626534 0.000004834 -0.000364735 5 1 -0.000097459 -0.000005591 0.000000781 6 1 -0.000179384 -0.000005043 -0.000060281 7 6 0.000921238 0.000020424 0.000241145 8 1 0.000080256 0.000003065 0.000022913 9 1 0.000086452 0.000002489 0.000028129 10 6 0.000757463 0.000002787 0.000123629 11 1 0.000057508 -0.000000273 0.000008012 12 6 0.000757777 0.000001937 0.000123787 13 1 0.000057541 0.000000627 0.000008027 14 6 0.000922142 -0.000014641 0.000241494 15 1 0.000080337 -0.000002556 0.000022944 16 1 0.000086575 -0.000001954 0.000028174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626893 RMS 0.000425278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003976661 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53154 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969463 -0.669636 -0.413990 2 1 0 -2.361992 -1.268704 0.395617 3 1 0 -1.565803 -1.263523 -1.223070 4 6 0 -1.973350 0.658070 -0.414406 5 1 0 -1.573173 1.253803 -1.223858 6 1 0 -2.369375 1.255337 0.394829 7 6 0 0.741238 -1.504205 0.655923 8 1 0 0.192967 -1.118378 1.504020 9 1 0 0.763998 -2.583246 0.618289 10 6 0 1.331359 -0.730016 -0.258755 11 1 0 1.872136 -1.178697 -1.097691 12 6 0 1.326737 0.738126 -0.258476 13 1 0 1.864601 1.190523 -1.097288 14 6 0 0.731837 1.508235 0.656552 15 1 0 0.186085 1.118639 1.504551 16 1 0 0.747799 2.587412 0.619328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080937 0.000000 3 H 1.081782 1.803910 0.000000 4 C 1.327712 2.125944 2.124277 0.000000 5 H 2.124276 3.099673 2.517337 1.081782 0.000000 6 H 2.125945 2.524052 3.099675 1.080937 1.803909 7 C 3.031356 3.123020 2.985126 3.631807 4.061611 8 H 2.925104 2.789080 3.248285 3.395446 4.023408 9 H 3.492752 3.398443 3.249653 4.366424 4.855803 10 C 3.305022 3.789357 3.099691 3.587773 3.647365 11 H 3.935032 4.490647 3.441271 4.316058 4.219375 12 C 3.587606 4.249932 3.647442 3.304738 3.099574 13 H 4.315917 5.112793 4.219696 3.934425 3.440685 14 C 3.631282 4.165483 4.061376 3.031133 2.985591 15 H 3.394866 3.663582 4.022900 2.925351 3.249227 16 H 4.365733 4.958878 4.855603 3.492222 3.250039 6 7 8 9 10 6 H 0.000000 7 C 4.166432 0.000000 8 H 3.664755 1.081079 0.000000 9 H 4.960110 1.079937 1.804559 0.000000 10 C 4.250205 1.335757 2.134043 2.127337 0.000000 11 H 5.112980 2.111883 3.097120 2.478975 1.094334 12 C 3.788873 2.491382 2.799721 3.480935 1.468150 13 H 4.489674 3.405474 3.859040 4.289040 2.162396 14 C 3.122495 3.012454 2.812060 4.091786 2.491382 15 H 2.789363 2.812059 2.237029 3.850117 2.799720 16 H 3.397293 4.091786 3.850117 5.170683 3.480934 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 H 2.369232 1.094334 0.000000 14 C 3.405474 1.335758 2.111883 0.000000 15 H 3.859040 2.134043 3.097120 1.081079 0.000000 16 H 4.289040 2.127338 2.478975 1.079937 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793047 2.5225352 1.8067648 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2649108091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729708283883E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385162 -0.000017583 -0.000285146 2 1 -0.000158250 0.000006277 -0.000059458 3 1 -0.000078459 0.000007267 0.000012750 4 6 -0.001384881 0.000008906 -0.000285312 5 1 -0.000078362 -0.000007793 0.000012739 6 1 -0.000158164 -0.000007227 -0.000059467 7 6 0.000750654 0.000015924 0.000172498 8 1 0.000062569 0.000002430 0.000014772 9 1 0.000069396 0.000001891 0.000020154 10 6 0.000682040 0.000003715 0.000114293 11 1 0.000056363 -0.000000263 0.000009983 12 6 0.000682289 0.000000534 0.000114399 13 1 0.000056379 0.000000608 0.000009989 14 6 0.000751443 -0.000011195 0.000172808 15 1 0.000062648 -0.000002029 0.000014806 16 1 0.000069497 -0.000001461 0.000020191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385162 RMS 0.000360553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006558794 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79280 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990047 -0.669678 -0.418008 2 1 0 -2.391516 -1.268744 0.387240 3 1 0 -1.577221 -1.263582 -1.222472 4 6 0 -1.993928 0.657983 -0.418426 5 1 0 -1.584581 1.253784 -1.223265 6 1 0 -2.398889 1.255200 0.386448 7 6 0 0.752171 -1.503947 0.658221 8 1 0 0.203014 -1.117967 1.505664 9 1 0 0.775907 -2.583006 0.621494 10 6 0 1.341702 -0.729995 -0.256958 11 1 0 1.882730 -1.178741 -1.095698 12 6 0 1.337082 0.738170 -0.256677 13 1 0 1.875197 1.190632 -1.095295 14 6 0 0.742783 1.508046 0.658855 15 1 0 0.196147 1.118293 1.506202 16 1 0 0.759724 2.587246 0.622540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080964 0.000000 3 H 1.081808 1.803962 0.000000 4 C 1.327667 2.125901 2.124276 0.000000 5 H 2.124276 3.099680 2.517376 1.081808 0.000000 6 H 2.125902 2.523955 3.099682 1.080964 1.803961 7 C 3.061704 3.164098 3.003473 3.657072 4.074982 8 H 2.951439 2.829344 3.260854 3.417993 4.033330 9 H 3.520211 3.437255 3.267767 4.388328 4.867852 10 C 3.336184 3.826507 3.120423 3.616487 3.665004 11 H 3.964443 4.525084 3.463312 4.342894 4.237416 12 C 3.616331 4.283080 3.665096 3.335899 3.120299 13 H 4.342762 5.143081 4.237750 3.963836 3.462720 14 C 3.656566 4.196209 4.074768 3.061491 3.003939 15 H 3.417436 3.694052 4.032843 2.951695 3.261800 16 H 4.387657 4.985413 4.867675 3.519696 3.268162 6 7 8 9 10 6 H 0.000000 7 C 4.197134 0.000000 8 H 3.695195 1.081071 0.000000 9 H 4.986621 1.079944 1.804522 0.000000 10 C 4.283339 1.335702 2.134003 2.127310 0.000000 11 H 5.143257 2.111908 3.097132 2.479066 1.094335 12 C 3.826018 2.491234 2.799501 3.480849 1.468172 13 H 4.524107 3.405402 3.858862 4.289073 2.162460 14 C 3.163580 3.012008 2.811473 4.091356 2.491234 15 H 2.829629 2.811473 2.236271 3.849473 2.799500 16 H 3.436120 4.091356 3.849473 5.170277 3.480848 11 12 13 14 15 11 H 0.000000 12 C 2.162460 0.000000 13 H 2.369385 1.094335 0.000000 14 C 3.405402 1.335702 2.111908 0.000000 15 H 3.858862 2.134003 3.097132 1.081071 0.000000 16 H 4.289073 2.127310 2.479066 1.079944 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800065 2.4778408 1.7838316 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9916059702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727831504529E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178003 -0.000022112 -0.000218586 2 1 -0.000138975 0.000009909 -0.000062593 3 1 -0.000062810 0.000010864 0.000026690 4 6 -0.001177805 0.000014722 -0.000218742 5 1 -0.000062701 -0.000011285 0.000026685 6 1 -0.000138878 -0.000010746 -0.000062595 7 6 0.000608160 0.000010915 0.000115812 8 1 0.000047592 0.000001590 0.000007643 9 1 0.000055661 0.000001323 0.000013764 10 6 0.000612945 0.000003972 0.000105473 11 1 0.000054715 -0.000000126 0.000011678 12 6 0.000613128 -0.000000161 0.000105530 13 1 0.000054716 0.000000459 0.000011671 14 6 0.000608845 -0.000007066 0.000116094 15 1 0.000047669 -0.000001283 0.000007683 16 1 0.000055741 -0.000000976 0.000013793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178003 RMS 0.000305725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011446058 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05404 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010576 -0.669723 -0.421575 2 1 0 -2.423105 -1.268798 0.378107 3 1 0 -1.586577 -1.263621 -1.220267 4 6 0 -2.014451 0.657900 -0.421995 5 1 0 -1.593928 1.253756 -1.221065 6 1 0 -2.430468 1.255062 0.377310 7 6 0 0.762547 -1.503731 0.659931 8 1 0 0.211743 -1.117640 1.506252 9 1 0 0.787122 -2.582803 0.623973 10 6 0 1.352596 -0.729970 -0.255007 11 1 0 1.894768 -1.178764 -1.092986 12 6 0 1.347979 0.738212 -0.254726 13 1 0 1.887233 1.190729 -1.092586 14 6 0 0.753171 1.507895 0.660570 15 1 0 0.204893 1.118023 1.506799 16 1 0 0.770955 2.587115 0.625024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081000 0.000000 3 H 1.081850 1.804052 0.000000 4 C 1.327629 2.125870 2.124278 0.000000 5 H 2.124277 3.099704 2.517388 1.081849 0.000000 6 H 2.125871 2.523871 3.099705 1.081000 1.804052 7 C 3.091186 3.206711 3.018473 3.681702 4.085933 8 H 2.975877 2.870189 3.269430 3.438985 4.040077 9 H 3.546851 3.477444 3.282668 4.409650 4.877781 10 C 3.367832 3.866146 3.139307 3.645692 3.681092 11 H 3.995200 4.562483 3.484705 4.370991 4.254945 12 C 3.645546 4.318523 3.681199 3.367546 3.139174 13 H 4.370864 5.176024 4.255290 3.994589 3.484101 14 C 3.681216 4.228302 4.085740 3.090982 3.018942 15 H 3.438454 3.725216 4.039614 2.976147 3.270385 16 H 4.408999 5.013088 4.877625 3.546351 3.283071 6 7 8 9 10 6 H 0.000000 7 C 4.229203 0.000000 8 H 3.726326 1.081070 0.000000 9 H 5.014274 1.079951 1.804490 0.000000 10 C 4.318767 1.335655 2.133980 2.127289 0.000000 11 H 5.176191 2.111930 3.097152 2.479144 1.094338 12 C 3.865652 2.491111 2.799332 3.480778 1.468189 13 H 4.561500 3.405341 3.858729 4.289098 2.162512 14 C 3.206200 3.011640 2.811006 4.091003 2.491110 15 H 2.870480 2.811006 2.235673 3.848959 2.799332 16 H 3.476325 4.091003 3.848959 5.169943 3.480777 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 H 2.369505 1.094338 0.000000 14 C 3.405341 1.335655 2.111930 0.000000 15 H 3.858729 2.133980 3.097152 1.081069 0.000000 16 H 4.289098 2.127289 2.479144 1.079951 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816120 2.4345514 1.7611750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7252927352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000363 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231986511E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001504 -0.000029748 -0.000162877 2 1 -0.000120445 0.000015650 -0.000071041 3 1 -0.000051316 0.000016495 0.000044232 4 6 -0.001001398 0.000023457 -0.000163022 5 1 -0.000051183 -0.000016834 0.000044235 6 1 -0.000120322 -0.000016384 -0.000071035 7 6 0.000489674 0.000007360 0.000068977 8 1 0.000035217 0.000000797 0.000001209 9 1 0.000044517 0.000000920 0.000008735 10 6 0.000550656 0.000003427 0.000097304 11 1 0.000052597 0.000000106 0.000013368 12 6 0.000550771 -0.000000016 0.000097310 13 1 0.000052587 0.000000215 0.000013350 14 6 0.000490278 -0.000004238 0.000069242 15 1 0.000035287 -0.000000567 0.000001255 16 1 0.000044585 -0.000000639 0.000008759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001504 RMS 0.000259706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020468174 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31527 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030937 -0.669771 -0.424616 2 1 0 -2.457150 -1.268867 0.367908 3 1 0 -1.593232 -1.263635 -1.215990 4 6 0 -2.034807 0.657819 -0.425039 5 1 0 -1.600573 1.253721 -1.216792 6 1 0 -2.464503 1.254925 0.367107 7 6 0 0.772268 -1.503555 0.660990 8 1 0 0.218933 -1.117395 1.505634 9 1 0 0.797591 -2.582641 0.625693 10 6 0 1.364020 -0.729941 -0.252914 11 1 0 1.908325 -1.178767 -1.089500 12 6 0 1.359405 0.738254 -0.252633 13 1 0 1.900785 1.190813 -1.089105 14 6 0 0.762905 1.507782 0.661635 15 1 0 0.212104 1.117827 1.506191 16 1 0 0.781439 2.587019 0.626750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081050 0.000000 3 H 1.081912 1.804194 0.000000 4 C 1.327596 2.125855 2.124283 0.000000 5 H 2.124283 3.099750 2.517367 1.081911 0.000000 6 H 2.125855 2.523803 3.099751 1.081050 1.804194 7 C 3.119566 3.251171 3.029225 3.705492 4.093777 8 H 2.998024 2.911835 3.273006 3.458067 4.042820 9 H 3.572505 3.519345 3.293571 4.430248 4.885040 10 C 3.399829 3.908606 3.155580 3.675260 3.694968 11 H 4.027273 4.603208 3.504868 4.400324 4.271483 12 C 3.675123 4.356569 3.695089 3.399540 3.155436 13 H 4.400199 5.211958 4.271835 4.026655 3.504250 14 C 3.705027 4.262019 4.093606 3.119374 3.029697 15 H 3.457565 3.757248 4.042384 2.998311 3.273974 16 H 4.429617 5.042154 4.884904 3.572018 3.293981 6 7 8 9 10 6 H 0.000000 7 C 4.262894 0.000000 8 H 3.758321 1.081074 0.000000 9 H 5.043316 1.079960 1.804462 0.000000 10 C 4.356801 1.335616 2.133971 2.127273 0.000000 11 H 5.212119 2.111949 3.097181 2.479210 1.094344 12 C 3.908107 2.491012 2.799216 3.480723 1.468202 13 H 4.602217 3.405291 3.858642 4.289117 2.162551 14 C 3.250669 3.011352 2.810657 4.090727 2.491012 15 H 2.912136 2.810657 2.235232 3.848575 2.799215 16 H 3.518242 4.090727 3.848575 5.169685 3.480722 11 12 13 14 15 11 H 0.000000 12 C 2.162551 0.000000 13 H 2.369592 1.094344 0.000000 14 C 3.405291 1.335616 2.111949 0.000000 15 H 3.858642 2.133972 3.097181 1.081074 0.000000 16 H 4.289117 2.127273 2.479210 1.079960 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842537 2.3928643 1.7389086 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4679159206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724861014083E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852268 -0.000042176 -0.000116288 2 1 -0.000100931 0.000024645 -0.000086806 3 1 -0.000045265 0.000025280 0.000067593 4 6 -0.000852278 0.000036815 -0.000116431 5 1 -0.000045089 -0.000025567 0.000067607 6 1 -0.000100764 -0.000025272 -0.000086790 7 6 0.000391906 0.000005966 0.000029928 8 1 0.000025317 0.000000086 -0.000004872 9 1 0.000035466 0.000000716 0.000004813 10 6 0.000495230 0.000001935 0.000090213 11 1 0.000050026 0.000000453 0.000015347 12 6 0.000495290 0.000001116 0.000090178 13 1 0.000050010 -0.000000148 0.000015314 14 6 0.000392446 -0.000003440 0.000030179 15 1 0.000025384 0.000000082 -0.000004814 16 1 0.000035520 -0.000000490 0.000004830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852278 RMS 0.000221726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036632252 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57646 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050969 -0.669820 -0.427054 2 1 0 -2.494010 -1.268954 0.356255 3 1 0 -1.596478 -1.263619 -1.209083 4 6 0 -2.054835 0.657742 -0.427479 5 1 0 -1.603809 1.253677 -1.209889 6 1 0 -2.501354 1.254789 0.355449 7 6 0 0.781220 -1.503415 0.661333 8 1 0 0.224370 -1.117218 1.503663 9 1 0 0.807230 -2.582512 0.626626 10 6 0 1.375923 -0.729909 -0.250697 11 1 0 1.923426 -1.178751 -1.085197 12 6 0 1.371308 0.738295 -0.250417 13 1 0 1.915877 1.190889 -1.084810 14 6 0 0.771870 1.507699 0.661984 15 1 0 0.217566 1.117688 1.504235 16 1 0 0.791092 2.586952 0.627687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.082002 1.804404 0.000000 4 C 1.327567 2.125858 2.124294 0.000000 5 H 2.124293 3.099828 2.517307 1.082002 0.000000 6 H 2.125859 2.523754 3.099829 1.081120 1.804404 7 C 3.146547 3.297753 3.034700 3.728179 4.097731 8 H 3.017449 2.954515 3.270460 3.474848 4.040637 9 H 3.596934 3.563245 3.299563 4.449921 4.888993 10 C 3.431953 3.954155 3.168362 3.704986 3.705869 11 H 4.060539 4.647543 3.523106 4.430785 4.286449 12 C 3.704857 4.397475 3.706003 3.431661 3.168206 13 H 4.430660 5.251152 4.286804 4.059911 3.522468 14 C 3.727736 4.297586 4.097581 3.146366 3.035176 15 H 3.474379 3.790324 4.040231 3.017759 3.271447 16 H 4.449309 5.072828 4.888876 3.596460 3.299979 6 7 8 9 10 6 H 0.000000 7 C 4.298435 0.000000 8 H 3.791356 1.081087 0.000000 9 H 5.073967 1.079969 1.804441 0.000000 10 C 4.397694 1.335584 2.133978 2.127263 0.000000 11 H 5.251310 2.111968 3.097220 2.479269 1.094353 12 C 3.953650 2.490935 2.799141 3.480683 1.468211 13 H 4.646542 3.405251 3.858593 4.289134 2.162581 14 C 3.297260 3.011129 2.810404 4.090517 2.490935 15 H 2.954831 2.810404 2.234916 3.848296 2.799141 16 H 3.562158 4.090517 3.848296 5.169490 3.480682 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 H 2.369652 1.094353 0.000000 14 C 3.405251 1.335584 2.111968 0.000000 15 H 3.858593 2.133978 3.097220 1.081086 0.000000 16 H 4.289134 2.127263 2.479269 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880990 2.3530483 1.7171908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2221041908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723674265986E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727386 -0.000061542 -0.000077379 2 1 -0.000078048 0.000038355 -0.000112353 3 1 -0.000046659 0.000038653 0.000099417 4 6 -0.000727546 0.000056962 -0.000077522 5 1 -0.000046413 -0.000038925 0.000099446 6 1 -0.000077806 -0.000038863 -0.000112326 7 6 0.000312202 0.000006814 -0.000003180 8 1 0.000017779 -0.000000607 -0.000010909 9 1 0.000028140 0.000000703 0.000001750 10 6 0.000446517 -0.000000681 0.000084727 11 1 0.000046999 0.000000958 0.000017872 12 6 0.000446512 0.000003406 0.000084641 13 1 0.000046981 -0.000000671 0.000017818 14 6 0.000312709 -0.000004767 -0.000002930 15 1 0.000017837 0.000000725 -0.000010834 16 1 0.000028183 -0.000000520 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727546 RMS 0.000191534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064348655 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83761 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070461 -0.669869 -0.428811 2 1 0 -2.533903 -1.269061 0.342692 3 1 0 -1.595653 -1.263569 -1.198930 4 6 0 -2.074321 0.657669 -0.429239 5 1 0 -1.602975 1.253624 -1.199741 6 1 0 -2.541238 1.254653 0.341882 7 6 0 0.789281 -1.503303 0.660910 8 1 0 0.227882 -1.117092 1.500233 9 1 0 0.815940 -2.582412 0.626748 10 6 0 1.388205 -0.729874 -0.248384 11 1 0 1.940006 -1.178720 -1.080061 12 6 0 1.383589 0.738337 -0.248106 13 1 0 1.932441 1.190958 -1.079687 14 6 0 0.779946 1.507640 0.661567 15 1 0 0.221107 1.117588 1.500823 16 1 0 0.799814 2.586907 0.627811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081216 0.000000 3 H 1.082129 1.804699 0.000000 4 C 1.327543 2.125883 2.124311 0.000000 5 H 2.124311 3.099946 2.517203 1.082129 0.000000 6 H 2.125884 2.523725 3.099947 1.081216 1.804699 7 C 3.171786 3.346593 3.033873 3.749459 4.097018 8 H 3.033744 2.998408 3.260708 3.488951 4.032641 9 H 3.619853 3.609297 3.299731 4.468427 4.889006 10 C 3.463888 4.002876 3.176755 3.734578 3.713018 11 H 4.094740 4.695555 3.538674 4.462142 4.299225 12 C 3.734455 4.441332 3.713162 3.463591 3.176585 13 H 4.462010 5.293683 4.299578 4.094096 3.538009 14 C 3.749038 4.335129 4.096891 3.171616 3.034354 15 H 3.488520 3.824584 4.032269 3.034083 3.261721 16 H 4.467832 5.105238 4.888907 3.619389 3.300150 6 7 8 9 10 6 H 0.000000 7 C 4.335949 0.000000 8 H 3.825569 1.081107 0.000000 9 H 5.106354 1.079978 1.804426 0.000000 10 C 4.441540 1.335559 2.133998 2.127260 0.000000 11 H 5.293842 2.111989 3.097270 2.479328 1.094364 12 C 4.002366 2.490875 2.799100 3.480655 1.468218 13 H 4.694541 3.405222 3.858575 4.289150 2.162604 14 C 3.346111 3.010957 2.810222 4.090358 2.490875 15 H 2.998747 2.810222 2.234690 3.848095 2.799100 16 H 3.608225 4.090358 3.848095 5.169344 3.480655 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 H 2.369690 1.094364 0.000000 14 C 3.405222 1.335559 2.111989 0.000000 15 H 3.858576 2.133998 3.097270 1.081107 0.000000 16 H 4.289150 2.127260 2.479328 1.079978 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933136 2.3154353 1.6962206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9910523575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 -0.000001 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722631065161E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624344 -0.000089916 -0.000045001 2 1 -0.000048929 0.000058187 -0.000149740 3 1 -0.000058026 0.000057999 0.000141903 4 6 -0.000624695 0.000085981 -0.000045149 5 1 -0.000057675 -0.000058308 0.000141950 6 1 -0.000048578 -0.000058548 -0.000149696 7 6 0.000248377 0.000009688 -0.000031735 8 1 0.000012444 -0.000001343 -0.000017073 9 1 0.000022263 0.000000848 -0.000000656 10 6 0.000404252 -0.000004446 0.000081182 11 1 0.000043543 0.000001648 0.000021078 12 6 0.000404179 0.000006876 0.000081043 13 1 0.000043529 -0.000001376 0.000020995 14 6 0.000248868 -0.000008014 -0.000031480 15 1 0.000012491 0.000001425 -0.000016971 16 1 0.000022300 -0.000000699 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624695 RMS 0.000169687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106003060 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09872 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089174 -0.669917 -0.429841 2 1 0 -2.576760 -1.269188 0.326749 3 1 0 -1.590332 -1.263479 -1.184961 4 6 0 -2.093030 0.657599 -0.430271 5 1 0 -1.597645 1.253560 -1.185776 6 1 0 -2.584086 1.254518 0.325935 7 6 0 0.796354 -1.503214 0.659700 8 1 0 0.229400 -1.117004 1.495319 9 1 0 0.823639 -2.582333 0.626061 10 6 0 1.400713 -0.729839 -0.246008 11 1 0 1.957871 -1.178678 -1.074127 12 6 0 1.396094 0.738378 -0.245733 13 1 0 1.950284 1.191023 -1.073772 14 6 0 0.787034 1.507597 0.660365 15 1 0 0.222660 1.117515 1.495931 16 1 0 0.807524 2.586878 0.627126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081339 0.000000 3 H 1.082296 1.805087 0.000000 4 C 1.327522 2.125931 2.124336 0.000000 5 H 2.124336 3.100106 2.517050 1.082296 0.000000 6 H 2.125932 2.523717 3.100107 1.081339 1.805087 7 C 3.194958 3.397576 3.025974 3.769044 4.091065 8 H 3.046623 3.043558 3.242958 3.500113 4.018200 9 H 3.640981 3.657410 3.293392 4.485527 4.884613 10 C 3.495239 4.054533 3.180056 3.763666 3.715802 11 H 4.129469 4.746949 3.550947 4.494026 4.309285 12 C 3.763547 4.487942 3.715955 3.494935 3.179869 13 H 4.493881 5.339309 4.309629 4.128804 3.550247 14 C 3.768645 4.374579 4.090960 3.194800 3.026460 15 H 3.499727 3.860064 4.017867 3.046998 3.244005 16 H 4.484948 5.139344 4.884529 3.640525 3.293810 6 7 8 9 10 6 H 0.000000 7 C 4.375370 0.000000 8 H 3.860994 1.081135 0.000000 9 H 5.140437 1.079988 1.804416 0.000000 10 C 4.488142 1.335539 2.134031 2.127264 0.000000 11 H 5.339475 2.112014 3.097332 2.479389 1.094378 12 C 4.054016 2.490830 2.799085 3.480639 1.468224 13 H 4.745917 3.405201 3.858582 4.289169 2.162621 14 C 3.397108 3.010825 2.810094 4.090237 2.490829 15 H 3.043926 2.810094 2.234529 3.847951 2.799085 16 H 3.656354 4.090237 3.847951 5.169237 3.480639 11 12 13 14 15 11 H 0.000000 12 C 2.162621 0.000000 13 H 2.369713 1.094377 0.000000 14 C 3.405201 1.335539 2.112013 0.000000 15 H 3.858582 2.134031 3.097332 1.081135 0.000000 16 H 4.289169 2.127264 2.479389 1.079988 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000159 2.2803636 1.6762128 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7780558054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721694344493E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540842 -0.000127970 -0.000018308 2 1 -0.000011125 0.000084600 -0.000198775 3 1 -0.000081511 0.000083764 0.000194957 4 6 -0.000541437 0.000124559 -0.000018466 5 1 -0.000081015 -0.000084175 0.000195029 6 1 -0.000010627 -0.000084770 -0.000198710 7 6 0.000198495 0.000014094 -0.000056482 8 1 0.000009056 -0.000002131 -0.000023266 9 1 0.000017624 0.000001106 -0.000002552 10 6 0.000368127 -0.000009140 0.000079543 11 1 0.000039770 0.000002489 0.000024852 12 6 0.000367991 0.000011304 0.000079347 13 1 0.000039766 -0.000002233 0.000024730 14 6 0.000198984 -0.000012699 -0.000056216 15 1 0.000009086 0.000002186 -0.000023128 16 1 0.000017656 -0.000000983 -0.000002555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541437 RMS 0.000157515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169430816 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35981 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106905 -0.669964 -0.430147 2 1 0 -2.622124 -1.269334 0.308034 3 1 0 -1.580550 -1.263348 -1.166792 4 6 0 -2.110757 0.657534 -0.430578 5 1 0 -1.587853 1.253484 -1.167609 6 1 0 -2.629443 1.254384 0.307217 7 6 0 0.802406 -1.503143 0.657743 8 1 0 0.229018 -1.116947 1.489011 9 1 0 0.830302 -2.582273 0.624615 10 6 0 1.413262 -0.729803 -0.243605 11 1 0 1.976703 -1.178627 -1.067490 12 6 0 1.408638 0.738419 -0.243336 13 1 0 1.969086 1.191085 -1.067160 14 6 0 0.793101 1.507566 0.658415 15 1 0 0.222320 1.117462 1.489652 16 1 0 0.814195 2.586862 0.625679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081483 0.000000 3 H 1.082498 1.805554 0.000000 4 C 1.327504 2.125998 2.124364 0.000000 5 H 2.124364 3.100299 2.516843 1.082497 0.000000 6 H 2.125998 2.523729 3.100300 1.081483 1.805553 7 C 3.215864 3.450271 3.010799 3.786752 4.079736 8 H 3.056059 3.089812 3.217026 3.508297 3.997198 9 H 3.660141 3.707192 3.280382 4.501068 4.875713 10 C 3.525615 4.108496 3.178027 3.791883 3.714015 11 H 4.164229 4.800990 3.559647 4.525978 4.316394 12 C 3.791766 4.536753 3.714174 3.525301 3.177819 13 H 4.525814 5.387395 4.316721 4.163536 3.558904 14 C 3.786376 4.415621 4.079653 3.215720 3.011290 15 H 3.507963 3.896649 3.996910 3.056479 3.218115 16 H 4.500502 5.174885 4.875641 3.659690 3.280795 6 7 8 9 10 6 H 0.000000 7 C 4.416380 0.000000 8 H 3.897518 1.081170 0.000000 9 H 5.175955 1.079999 1.804413 0.000000 10 C 4.536945 1.335525 2.134074 2.127274 0.000000 11 H 5.387573 2.112040 3.097403 2.479451 1.094393 12 C 4.107971 2.490795 2.799091 3.480633 1.468229 13 H 4.799936 3.405187 3.858608 4.289191 2.162636 14 C 3.449819 3.010724 2.810009 4.090148 2.490795 15 H 3.090218 2.810008 2.234419 3.847853 2.799091 16 H 3.706151 4.090148 3.847853 5.169161 3.480633 11 12 13 14 15 11 H 0.000000 12 C 2.162636 0.000000 13 H 2.369724 1.094392 0.000000 14 C 3.405186 1.335525 2.112039 0.000000 15 H 3.858609 2.134074 3.097402 1.081170 0.000000 16 H 4.289191 2.127274 2.479451 1.079999 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082292 2.2480630 1.6573402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5855989400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720831618816E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474663 -0.000173384 0.000003245 2 1 0.000035825 0.000116022 -0.000255078 3 1 -0.000117238 0.000114388 0.000254240 4 6 -0.000475524 0.000170393 0.000003082 5 1 -0.000116572 -0.000114970 0.000254345 6 1 0.000036500 -0.000115954 -0.000254985 7 6 0.000160691 0.000019186 -0.000077417 8 1 0.000007201 -0.000002905 -0.000029046 9 1 0.000014049 0.000001407 -0.000004034 10 6 0.000337800 -0.000014167 0.000079304 11 1 0.000035929 0.000003379 0.000028762 12 6 0.000337581 0.000016096 0.000079031 13 1 0.000035933 -0.000003136 0.000028588 14 6 0.000161197 -0.000017989 -0.000077130 15 1 0.000007217 0.000002938 -0.000028858 16 1 0.000014072 -0.000001303 -0.000004049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475524 RMS 0.000155797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248121063 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.62091 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123564 -0.670009 -0.429800 2 1 0 -2.669187 -1.269496 0.286325 3 1 0 -1.566925 -1.263178 -1.144350 4 6 0 -2.127411 0.657474 -0.430232 5 1 0 -1.574218 1.253396 -1.145167 6 1 0 -2.676498 1.254254 0.285508 7 6 0 0.807506 -1.503089 0.655137 8 1 0 0.227018 -1.116917 1.481527 9 1 0 0.836000 -2.582230 0.622513 10 6 0 1.425681 -0.729767 -0.241206 11 1 0 1.996116 -1.178571 -1.060297 12 6 0 1.421048 0.738459 -0.240946 13 1 0 1.988454 1.191144 -1.060004 14 6 0 0.798218 1.507546 0.655818 15 1 0 0.220373 1.117427 1.482205 16 1 0 0.819895 2.586857 0.623573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081631 0.000000 3 H 1.082718 1.806060 0.000000 4 C 1.327488 2.126073 2.124386 0.000000 5 H 2.124386 3.100501 2.516585 1.082717 0.000000 6 H 2.126074 2.523761 3.100502 1.081631 1.806059 7 C 3.234545 3.503995 2.988918 3.802603 4.063485 8 H 3.062373 3.136844 3.183528 3.513775 3.970183 9 H 3.677359 3.758009 3.261249 4.515058 4.862701 10 C 3.554754 4.163838 3.171102 3.818983 3.708029 11 H 4.198562 4.856615 3.565036 4.557578 4.320758 12 C 3.818864 4.586930 3.708191 3.554427 3.170867 13 H 4.557382 5.437000 4.321056 4.197828 3.564233 14 C 3.802252 4.457733 4.063424 3.234413 2.989413 15 H 3.513506 3.934093 3.969950 3.062851 3.184670 16 H 4.514501 5.211420 4.862637 3.676906 3.261647 6 7 8 9 10 6 H 0.000000 7 C 4.458458 0.000000 8 H 3.934884 1.081210 0.000000 9 H 5.212468 1.080010 1.804413 0.000000 10 C 4.587117 1.335514 2.134124 2.127287 0.000000 11 H 5.437200 2.112065 3.097479 2.479511 1.094409 12 C 4.163302 2.490770 2.799114 3.480635 1.468234 13 H 4.855529 3.405178 3.858650 4.289214 2.162647 14 C 3.503560 3.010649 2.809959 4.090086 2.490770 15 H 3.137302 2.809959 2.234353 3.847795 2.799114 16 H 3.756978 4.090087 3.847795 5.169112 3.480635 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 H 2.369727 1.094408 0.000000 14 C 3.405177 1.335514 2.112064 0.000000 15 H 3.858650 2.134124 3.097478 1.081209 0.000000 16 H 4.289214 2.127287 2.479511 1.080010 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178522 2.2185252 1.6396633 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4142874396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016816963E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423558 -0.000220526 0.000019923 2 1 0.000089206 0.000148647 -0.000310132 3 1 -0.000162086 0.000146065 0.000311238 4 6 -0.000424683 0.000217860 0.000019754 5 1 -0.000161245 -0.000146882 0.000311386 6 1 0.000090060 -0.000148292 -0.000310002 7 6 0.000133186 0.000023925 -0.000093927 8 1 0.000006407 -0.000003558 -0.000033754 9 1 0.000011380 0.000001678 -0.000005159 10 6 0.000312743 -0.000018735 0.000079623 11 1 0.000032312 0.000004173 0.000032169 12 6 0.000312443 0.000020439 0.000079256 13 1 0.000032343 -0.000003931 0.000031922 14 6 0.000133702 -0.000022847 -0.000093613 15 1 0.000006387 0.000003570 -0.000033497 16 1 0.000011403 -0.000001586 -0.000005185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424683 RMS 0.000162536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332908687 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88206 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139224 -0.670051 -0.428935 2 1 0 -2.716971 -1.269669 0.261628 3 1 0 -1.550589 -1.262976 -1.117917 4 6 0 -2.143066 0.657417 -0.429365 5 1 0 -1.557871 1.253294 -1.118730 6 1 0 -2.724272 1.254128 0.260814 7 6 0 0.811830 -1.503048 0.652035 8 1 0 0.223840 -1.116912 1.473176 9 1 0 0.840901 -2.582202 0.619900 10 6 0 1.437860 -0.729733 -0.238830 11 1 0 2.015736 -1.178511 -1.052723 12 6 0 1.433216 0.738499 -0.238580 13 1 0 2.008020 1.191200 -1.052475 14 6 0 0.802558 1.507536 0.652724 15 1 0 0.217255 1.117409 1.473898 16 1 0 0.824797 2.586862 0.620953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.082935 1.806553 0.000000 4 C 1.327473 2.126146 2.124392 0.000000 5 H 2.124392 3.100684 2.516281 1.082934 0.000000 6 H 2.126146 2.523807 3.100684 1.081763 1.806553 7 C 3.251323 3.557993 2.961653 3.816864 4.043329 8 H 3.066233 3.184266 3.143835 3.517123 3.938318 9 H 3.692902 3.809141 3.237220 4.527709 4.846439 10 C 3.582630 4.219551 3.160376 3.844935 3.698787 11 H 4.232179 4.912671 3.567921 4.588556 4.323043 12 C 3.844812 4.637563 3.698950 3.582285 3.160107 13 H 4.588321 5.487101 4.323305 4.231396 3.567047 14 C 3.816537 4.500323 4.043292 3.251204 2.962147 15 H 3.516928 3.972080 3.938149 3.066777 3.145037 16 H 4.527159 5.248434 4.846378 3.692443 3.237593 6 7 8 9 10 6 H 0.000000 7 C 4.501010 0.000000 8 H 3.972784 1.081252 0.000000 9 H 5.249460 1.080023 1.804417 0.000000 10 C 4.637747 1.335504 2.134179 2.127303 0.000000 11 H 5.487330 2.112088 3.097556 2.479567 1.094424 12 C 4.219001 2.490753 2.799152 3.480643 1.468239 13 H 4.911545 3.405172 3.858704 4.289238 2.162657 14 C 3.557575 3.010598 2.809943 4.090049 2.490753 15 H 3.184784 2.809942 2.234331 3.847775 2.799151 16 H 3.808119 4.090049 3.847776 5.169089 3.480643 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369723 1.094423 0.000000 14 C 3.405172 1.335504 2.112087 0.000000 15 H 3.858704 2.134178 3.097555 1.081251 0.000000 16 H 4.289238 2.127303 2.479567 1.080023 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286664 2.1914375 1.6230872 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2622084099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719232262024E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385315 -0.000262370 0.000031763 2 1 0.000143679 0.000177717 -0.000354351 3 1 -0.000210227 0.000174049 0.000356324 4 6 -0.000386648 0.000259952 0.000031600 5 1 -0.000209240 -0.000175138 0.000356522 6 1 0.000144688 -0.000177054 -0.000354178 7 6 0.000114418 0.000027427 -0.000105179 8 1 0.000006229 -0.000003987 -0.000036790 9 1 0.000009516 0.000001858 -0.000005934 10 6 0.000292119 -0.000022135 0.000079655 11 1 0.000029163 0.000004736 0.000034486 12 6 0.000291749 0.000023658 0.000079204 13 1 0.000029210 -0.000004497 0.000034179 14 6 0.000114940 -0.000026428 -0.000104848 15 1 0.000006185 0.000003986 -0.000036480 16 1 0.000009534 -0.000001772 -0.000005972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386648 RMS 0.000172965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419941328 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138835 -0.670050 -0.428872 2 1 0 -2.717543 -1.269662 0.259681 3 1 0 -1.549240 -1.262950 -1.115856 4 6 0 -2.142676 0.657419 -0.429301 5 1 0 -1.556521 1.253277 -1.116669 6 1 0 -2.724844 1.254117 0.258867 7 6 0 0.811780 -1.503046 0.652087 8 1 0 0.224123 -1.116909 1.473418 9 1 0 0.840823 -2.582201 0.619941 10 6 0 1.437494 -0.729735 -0.238954 11 1 0 2.015063 -1.178516 -1.053015 12 6 0 1.432850 0.738499 -0.238705 13 1 0 2.007349 1.191200 -1.052766 14 6 0 0.802508 1.507533 0.652777 15 1 0 0.217537 1.117408 1.474138 16 1 0 0.824719 2.586861 0.620993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804738 0.000000 4 C 1.327475 2.125749 2.123992 0.000000 5 H 2.123992 3.099602 2.516238 1.082173 0.000000 6 H 2.125749 2.523789 3.099603 1.080992 1.804738 7 C 3.250920 3.558732 2.959339 3.816520 4.041617 8 H 3.066261 3.185889 3.141733 3.517146 3.936626 9 H 3.692518 3.809792 3.235091 4.527396 4.844994 10 C 3.581865 4.219537 3.158141 3.844223 3.696870 11 H 4.231188 4.912131 3.565856 4.587643 4.321328 12 C 3.844100 4.637549 3.697033 3.581521 3.157873 13 H 4.587410 5.486617 4.321592 4.230407 3.564984 14 C 3.816193 4.500899 4.041579 3.250800 2.959832 15 H 3.516950 3.973374 3.936455 3.066803 3.142932 16 H 4.526846 5.248898 4.844933 3.692059 3.235463 6 7 8 9 10 6 H 0.000000 7 C 4.501586 0.000000 8 H 3.974079 1.081215 0.000000 9 H 5.249923 1.080024 1.804390 0.000000 10 C 4.637732 1.335472 2.134102 2.127286 0.000000 11 H 5.486843 2.112009 3.097437 2.479506 1.094387 12 C 4.218988 2.490736 2.799093 3.480634 1.468241 13 H 4.911007 3.405125 3.858609 4.289205 2.162641 14 C 3.558314 3.010594 2.809925 4.090045 2.490735 15 H 3.186405 2.809924 2.234326 3.847758 2.799093 16 H 3.808771 4.090046 3.847759 5.169087 3.480634 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 H 2.369728 1.094387 0.000000 14 C 3.405124 1.335472 2.112009 0.000000 15 H 3.858609 2.134102 3.097437 1.081214 0.000000 16 H 4.289205 2.127286 2.479506 1.080024 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288725 2.1922136 1.6234823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2735084801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217427563E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389239 -0.000001544 0.000027666 2 1 -0.000103268 0.000000033 -0.000059042 3 1 0.000037584 0.000000887 0.000063612 4 6 -0.000389092 -0.000000906 0.000027740 5 1 0.000037613 -0.000000651 0.000063627 6 1 -0.000103243 -0.000000683 -0.000059031 7 6 0.000103745 0.000000896 -0.000083822 8 1 -0.000007393 -0.000000035 -0.000018509 9 1 0.000009906 0.000000047 -0.000006022 10 6 0.000306700 0.000000802 0.000059700 11 1 0.000041809 0.000000143 0.000016428 12 6 0.000306369 0.000001056 0.000059382 13 1 0.000041683 0.000000103 0.000016320 14 6 0.000104182 -0.000000173 -0.000083598 15 1 -0.000007256 0.000000005 -0.000018407 16 1 0.000009900 0.000000021 -0.000006044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389239 RMS 0.000109866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626690 Magnitude of analytic gradient = 0.0007611742 Magnitude of difference = 0.0000048393 Angle between gradients (degrees)= 0.3461 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692728526 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14325 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154144 -0.670090 -0.427711 2 1 0 -2.764491 -1.269848 0.234214 3 1 0 -1.533048 -1.262753 -1.088098 4 6 0 -2.157979 0.657363 -0.428136 5 1 0 -1.540316 1.253182 -1.088901 6 1 0 -2.771780 1.254008 0.233408 7 6 0 0.815652 -1.503020 0.648610 8 1 0 0.220027 -1.116931 1.464309 9 1 0 0.845274 -2.582187 0.616940 10 6 0 1.449784 -0.729700 -0.236489 11 1 0 2.035283 -1.178450 -1.044952 12 6 0 1.445125 0.738538 -0.236254 13 1 0 2.027501 1.191253 -1.044760 14 6 0 0.806398 1.507534 0.649308 15 1 0 0.213512 1.117413 1.465082 16 1 0 0.829164 2.586877 0.617980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083107 1.806934 0.000000 4 C 1.327459 2.126195 2.124367 0.000000 5 H 2.124367 3.100793 2.515945 1.083106 0.000000 6 H 2.126195 2.523867 3.100793 1.081840 1.806933 7 C 3.266791 3.611581 2.930917 3.830029 4.020718 8 H 3.068566 3.231697 3.099890 3.519145 3.903220 9 H 3.707278 3.859937 3.210059 4.539427 4.828145 10 C 3.609490 4.274744 3.147487 3.869965 3.687699 11 H 4.265057 4.968143 3.569587 4.618887 4.324311 12 C 3.869835 4.687838 3.687861 3.609123 3.147176 13 H 4.618604 5.536785 4.324527 4.264213 3.568627 14 C 3.829730 4.542841 4.020706 3.266682 2.931404 15 H 3.519038 4.010306 3.903125 3.069184 3.101156 16 H 4.538880 5.285448 4.828085 3.706806 3.210393 6 7 8 9 10 6 H 0.000000 7 C 4.543486 0.000000 8 H 4.010908 1.081295 0.000000 9 H 5.286451 1.080037 1.804422 0.000000 10 C 4.688018 1.335495 2.134236 2.127317 0.000000 11 H 5.537049 2.112107 3.097632 2.479613 1.094439 12 C 4.274176 2.490744 2.799204 3.480657 1.468246 13 H 4.966966 3.405171 3.858770 4.289261 2.162666 14 C 3.611179 3.010569 2.809961 4.090034 2.490743 15 H 3.232282 2.809959 2.234354 3.847792 2.799204 16 H 3.858917 4.090034 3.847794 5.169089 3.480657 11 12 13 14 15 11 H 0.000000 12 C 2.162666 0.000000 13 H 2.369716 1.094438 0.000000 14 C 3.405170 1.335495 2.112106 0.000000 15 H 3.858770 2.134235 3.097631 1.081294 0.000000 16 H 4.289261 2.127318 2.479613 1.080037 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403627 2.1661958 1.6073593 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1249897124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718469069657E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357737 -0.000286388 0.000038591 2 1 0.000185801 0.000194576 -0.000372739 3 1 -0.000247580 0.000189789 0.000374602 4 6 -0.000359141 0.000284151 0.000038456 5 1 -0.000246531 -0.000191125 0.000374858 6 1 0.000186883 -0.000193639 -0.000372516 7 6 0.000103294 0.000029650 -0.000110789 8 1 0.000006598 -0.000004204 -0.000038112 9 1 0.000008350 0.000001958 -0.000006350 10 6 0.000274525 -0.000024381 0.000079122 11 1 0.000026341 0.000005069 0.000035632 12 6 0.000274089 0.000025736 0.000078576 13 1 0.000026410 -0.000004828 0.000035257 14 6 0.000103809 -0.000028679 -0.000110446 15 1 0.000006525 0.000004190 -0.000037741 16 1 0.000008364 -0.000001875 -0.000006402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374858 RMS 0.000179097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462035867 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153690 -0.670090 -0.427639 2 1 0 -2.764984 -1.269839 0.232040 3 1 0 -1.531656 -1.262725 -1.085803 4 6 0 -2.157526 0.657365 -0.428064 5 1 0 -1.538923 1.253163 -1.086606 6 1 0 -2.772273 1.253995 0.231234 7 6 0 0.815608 -1.503018 0.648686 8 1 0 0.220393 -1.116928 1.464630 9 1 0 0.845199 -2.582186 0.617001 10 6 0 1.449344 -0.729703 -0.236648 11 1 0 2.034461 -1.178455 -1.045331 12 6 0 1.444685 0.738538 -0.236412 13 1 0 2.026683 1.191254 -1.045137 14 6 0 0.806354 1.507532 0.649383 15 1 0 0.213874 1.117412 1.465402 16 1 0 0.829089 2.586876 0.618042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804954 0.000000 4 C 1.327460 2.125760 2.123930 0.000000 5 H 2.123930 3.099611 2.515899 1.082276 0.000000 6 H 2.125761 2.523844 3.099612 1.080997 1.804953 7 C 3.266340 3.612285 2.928454 3.829643 4.018904 8 H 3.068651 3.233440 3.097684 3.519219 3.901453 9 H 3.706847 3.860552 3.207796 4.539075 4.826615 10 C 3.608585 4.274572 3.145081 3.869122 3.685638 11 H 4.263870 4.967363 3.567342 4.617792 4.322447 12 C 3.868992 4.687679 3.685800 3.608218 3.144771 13 H 4.617512 5.536083 4.322666 4.263029 3.566384 14 C 3.829343 4.543392 4.018891 3.266230 2.928939 15 H 3.519108 4.011700 3.901355 3.069265 3.098946 16 H 4.538529 5.285887 4.826555 3.706375 3.208129 6 7 8 9 10 6 H 0.000000 7 C 4.544037 0.000000 8 H 4.012305 1.081255 0.000000 9 H 5.286889 1.080038 1.804394 0.000000 10 C 4.687858 1.335460 2.134153 2.127299 0.000000 11 H 5.536345 2.112021 3.097504 2.479547 1.094399 12 C 4.274005 2.490724 2.799141 3.480647 1.468248 13 H 4.966189 3.405119 3.858668 4.289225 2.162648 14 C 3.611883 3.010564 2.809941 4.090030 2.490724 15 H 3.234022 2.809940 2.234350 3.847776 2.799141 16 H 3.859534 4.090031 3.847777 5.169086 3.480647 11 12 13 14 15 11 H 0.000000 12 C 2.162648 0.000000 13 H 2.369722 1.094399 0.000000 14 C 3.405118 1.335460 2.112021 0.000000 15 H 3.858668 2.134154 3.097504 1.081254 0.000000 16 H 4.289224 2.127299 2.479547 1.080038 1.804392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405448 2.1670767 1.6078185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1375741242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451586609E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362047 -0.000001654 0.000033206 2 1 -0.000098801 0.000000187 -0.000063320 3 1 0.000037644 0.000001046 0.000068675 4 6 -0.000361866 -0.000000622 0.000033361 5 1 0.000037681 -0.000000804 0.000068703 6 1 -0.000098770 -0.000000814 -0.000063295 7 6 0.000091207 0.000000619 -0.000086995 8 1 -0.000007966 -0.000000090 -0.000018680 9 1 0.000008743 0.000000021 -0.000006382 10 6 0.000290968 0.000000706 0.000057280 11 1 0.000040119 0.000000146 0.000016218 12 6 0.000290565 0.000001046 0.000056893 13 1 0.000039973 0.000000088 0.000016091 14 6 0.000091637 0.000000028 -0.000086778 15 1 -0.000007816 0.000000057 -0.000018565 16 1 0.000008728 0.000000039 -0.000006412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362047 RMS 0.000103708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007207185 Magnitude of analytic gradient = 0.0007185120 Magnitude of difference = 0.0000063808 Angle between gradients (degrees)= 0.4767 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765513220 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40447 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168634 -0.670129 -0.426314 2 1 0 -2.811123 -1.270028 0.204427 3 1 0 -1.515560 -1.262519 -1.055628 4 6 0 -2.172461 0.657310 -0.426731 5 1 0 -1.522809 1.253062 -1.056414 6 1 0 -2.818397 1.253891 0.203637 7 6 0 0.819249 -1.503002 0.645036 8 1 0 0.216078 -1.116973 1.455254 9 1 0 0.849383 -2.582182 0.613798 10 6 0 1.461490 -0.729669 -0.234170 11 1 0 2.054573 -1.178390 -1.037121 12 6 0 1.456812 0.738578 -0.233953 13 1 0 2.046714 1.191305 -1.036996 14 6 0 0.810013 1.507542 0.645743 15 1 0 0.209640 1.117439 1.456086 16 1 0 0.833263 2.586902 0.614821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083267 1.807285 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124330 3.100880 2.515592 1.083267 0.000000 6 H 2.126236 2.523929 3.100879 1.081899 1.807284 7 C 3.281602 3.664426 2.898521 3.842651 3.997006 8 H 3.070313 3.279015 3.053569 3.520663 3.866429 9 H 3.721049 3.910069 3.181423 4.550665 4.808950 10 C 3.635693 4.328923 3.133935 3.894405 3.676050 11 H 4.297312 5.022433 3.571172 4.648675 4.325504 12 C 3.894267 4.737292 3.676212 3.635298 3.133572 13 H 4.648336 5.585505 4.325667 4.296395 3.570110 14 C 3.842381 4.585006 3.997023 3.281500 2.898992 15 H 3.520656 4.048661 3.866423 3.071013 3.054902 16 H 4.550121 5.322206 4.808889 3.720555 3.181702 6 7 8 9 10 6 H 0.000000 7 C 4.585603 0.000000 8 H 4.049146 1.081336 0.000000 9 H 5.323185 1.080053 1.804428 0.000000 10 C 4.737469 1.335485 2.134294 2.127329 0.000000 11 H 5.585812 2.112120 3.097704 2.479647 1.094453 12 C 4.328330 2.490740 2.799270 3.480675 1.468254 13 H 5.021194 3.405171 3.858845 4.289281 2.162674 14 C 3.664035 3.010558 2.810008 4.090038 2.490739 15 H 3.279673 2.810007 2.234422 3.847846 2.799269 16 H 3.909042 4.090039 3.847848 5.169109 3.480675 11 12 13 14 15 11 H 0.000000 12 C 2.162674 0.000000 13 H 2.369708 1.094452 0.000000 14 C 3.405171 1.335485 2.112119 0.000000 15 H 3.858846 2.134293 3.097702 1.081334 0.000000 16 H 4.289281 2.127330 2.479648 1.080053 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526085 2.1421342 1.5921846 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9971048744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717729418167E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338789 -0.000304189 0.000040367 2 1 0.000226034 0.000207355 -0.000379887 3 1 -0.000284272 0.000201255 0.000380649 4 6 -0.000340194 0.000302079 0.000040277 5 1 -0.000283203 -0.000202867 0.000380975 6 1 0.000227148 -0.000206125 -0.000379601 7 6 0.000098495 0.000029883 -0.000109906 8 1 0.000007146 -0.000004128 -0.000037241 9 1 0.000007794 0.000001921 -0.000006382 10 6 0.000259154 -0.000024842 0.000077208 11 1 0.000024048 0.000005065 0.000035119 12 6 0.000258659 0.000026051 0.000076567 13 1 0.000024133 -0.000004818 0.000034679 14 6 0.000098993 -0.000028903 -0.000109560 15 1 0.000007051 0.000004104 -0.000036816 16 1 0.000007803 -0.000001839 -0.000006448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380975 RMS 0.000184055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511575521 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168127 -0.670128 -0.426238 2 1 0 -2.811537 -1.270016 0.202031 3 1 0 -1.514147 -1.262492 -1.053115 4 6 0 -2.171954 0.657313 -0.426655 5 1 0 -1.521395 1.253044 -1.053901 6 1 0 -2.818811 1.253876 0.201240 7 6 0 0.819208 -1.503000 0.645135 8 1 0 0.216508 -1.116971 1.455651 9 1 0 0.849308 -2.582182 0.613877 10 6 0 1.460989 -0.729672 -0.234357 11 1 0 2.053632 -1.178395 -1.037576 12 6 0 1.456312 0.738577 -0.234139 13 1 0 2.045777 1.191305 -1.037449 14 6 0 0.809972 1.507540 0.645842 15 1 0 0.210066 1.117439 1.456480 16 1 0 0.833189 2.586901 0.614901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082386 1.805179 0.000000 4 C 1.327446 2.125773 2.123867 0.000000 5 H 2.123867 3.099623 2.515547 1.082386 0.000000 6 H 2.125773 2.523904 3.099624 1.081002 1.805178 7 C 3.281111 3.665097 2.895936 3.842231 3.995113 8 H 3.070449 3.280860 3.051270 3.520783 3.864599 9 H 3.720578 3.910650 3.179051 4.550281 4.807356 10 C 3.634672 4.328612 3.131404 3.893453 3.673884 11 H 4.295965 5.021443 3.568804 4.647432 4.323538 12 C 3.893315 4.737006 3.674047 3.634278 3.131042 13 H 4.647095 5.584614 4.323705 4.295052 3.567745 14 C 3.841961 4.585533 3.995129 3.281008 2.896405 15 H 3.520771 4.050145 3.864590 3.071145 3.052599 16 H 4.549737 5.322622 4.807296 3.720085 3.179330 6 7 8 9 10 6 H 0.000000 7 C 4.586131 0.000000 8 H 4.050633 1.081296 0.000000 9 H 5.323599 1.080054 1.804400 0.000000 10 C 4.737182 1.335449 2.134211 2.127310 0.000000 11 H 5.584918 2.112034 3.097576 2.479579 1.094413 12 C 4.328020 2.490721 2.799207 3.480664 1.468256 13 H 5.020207 3.405119 3.858744 4.289245 2.162657 14 C 3.664707 3.010554 2.809990 4.090036 2.490720 15 H 3.281514 2.809989 2.234420 3.847832 2.799206 16 H 3.909626 4.090037 3.847833 5.169108 3.480664 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369713 1.094413 0.000000 14 C 3.405118 1.335449 2.112034 0.000000 15 H 3.858744 2.134211 3.097575 1.081295 0.000000 16 H 4.289244 2.127311 2.479580 1.080054 1.804399 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527625 2.1430947 1.5926942 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0106614291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709863702E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343350 -0.000001826 0.000033546 2 1 -0.000092381 0.000000382 -0.000065783 3 1 0.000034312 0.000001190 0.000071027 4 6 -0.000343117 -0.000000329 0.000033805 5 1 0.000034359 -0.000000964 0.000071073 6 1 -0.000092340 -0.000000973 -0.000065741 7 6 0.000086208 0.000000409 -0.000085134 8 1 -0.000007414 -0.000000139 -0.000018052 9 1 0.000008193 0.000000002 -0.000006344 10 6 0.000276291 0.000000614 0.000055074 11 1 0.000038022 0.000000145 0.000015652 12 6 0.000275815 0.000001040 0.000054611 13 1 0.000037857 0.000000075 0.000015504 14 6 0.000086630 0.000000208 -0.000084930 15 1 -0.000007252 0.000000110 -0.000017925 16 1 0.000008168 0.000000055 -0.000006384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343350 RMS 0.000098765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006871590 Magnitude of analytic gradient = 0.0006842639 Magnitude of difference = 0.0000079390 Angle between gradients (degrees)= 0.6177 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821929618 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66566 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183110 -0.670167 -0.424944 2 1 0 -2.856277 -1.270202 0.172834 3 1 0 -1.499554 -1.262292 -1.021483 4 6 0 -2.186925 0.657258 -0.425347 5 1 0 -1.506779 1.252942 -1.022240 6 1 0 -2.863529 1.253775 0.172070 7 6 0 0.822935 -1.502991 0.641491 8 1 0 0.212495 -1.117035 1.446332 9 1 0 0.853533 -2.582187 0.610639 10 6 0 1.473087 -0.729639 -0.231849 11 1 0 2.073528 -1.178331 -1.029346 12 6 0 1.468387 0.738617 -0.231653 13 1 0 2.065578 1.191355 -1.029302 14 6 0 0.813717 1.507557 0.642207 15 1 0 0.206145 1.117489 1.447232 16 1 0 0.837399 2.586935 0.611638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.083383 1.807526 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.124273 3.100903 2.515244 1.083383 0.000000 6 H 2.126253 2.523988 3.100902 1.081912 1.807526 7 C 3.296542 3.716239 2.866596 3.855396 3.973755 8 H 3.072505 3.326051 3.007045 3.522573 3.829692 9 H 3.734897 3.959251 3.153246 4.561980 4.790154 10 C 3.661776 4.381708 3.121512 3.918752 3.665371 11 H 4.329261 5.075102 3.574078 4.678212 4.327786 12 C 3.918605 4.785570 3.665534 3.661344 3.121084 13 H 4.677805 5.632854 4.327888 4.328257 3.572894 14 C 3.855161 4.626566 3.973808 3.296443 2.867039 15 H 3.522683 4.087002 3.829794 3.073297 3.008446 16 H 4.561435 5.358479 4.790092 3.734371 3.153453 6 7 8 9 10 6 H 0.000000 7 C 4.627109 0.000000 8 H 4.087348 1.081373 0.000000 9 H 5.359431 1.080070 1.804434 0.000000 10 C 4.785742 1.335475 2.134352 2.127337 0.000000 11 H 5.633212 2.112128 3.097771 2.479667 1.094466 12 C 4.381082 2.490742 2.799347 3.480695 1.468264 13 H 5.073784 3.405175 3.858931 4.289298 2.162683 14 C 3.715855 3.010563 2.810084 4.090060 2.490741 15 H 3.326787 2.810082 2.234533 3.847934 2.799346 16 H 3.958207 4.090061 3.847937 5.169147 3.480695 11 12 13 14 15 11 H 0.000000 12 C 2.162683 0.000000 13 H 2.369699 1.094465 0.000000 14 C 3.405174 1.335474 2.112127 0.000000 15 H 3.858931 2.134351 3.097768 1.081371 0.000000 16 H 4.289297 2.127338 2.479668 1.080070 1.804431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650342 2.1184589 1.5771913 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8719732739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019485940E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325910 -0.000306586 0.000037200 2 1 0.000252254 0.000209598 -0.000366600 3 1 -0.000307601 0.000202276 0.000365713 4 6 -0.000327194 0.000304561 0.000037177 5 1 -0.000306592 -0.000204123 0.000366110 6 1 0.000253320 -0.000208119 -0.000366243 7 6 0.000098848 0.000028679 -0.000102997 8 1 0.000007946 -0.000003839 -0.000034627 9 1 0.000007725 0.000001807 -0.000006039 10 6 0.000244424 -0.000023983 0.000073988 11 1 0.000021964 0.000004812 0.000033248 12 6 0.000243874 0.000025055 0.000073248 13 1 0.000022061 -0.000004559 0.000032744 14 6 0.000099324 -0.000027662 -0.000102652 15 1 0.000007831 0.000003806 -0.000034150 16 1 0.000007727 -0.000001723 -0.000006121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366600 RMS 0.000182853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552921647 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182566 -0.670166 -0.424859 2 1 0 -2.856638 -1.270189 0.170267 3 1 0 -1.498126 -1.262268 -1.018792 4 6 0 -2.186381 0.657260 -0.425262 5 1 0 -1.505351 1.252926 -1.019549 6 1 0 -2.863890 1.253761 0.169502 7 6 0 0.822893 -1.502990 0.641602 8 1 0 0.212960 -1.117034 1.446778 9 1 0 0.853454 -2.582187 0.610725 10 6 0 1.472548 -0.729642 -0.232057 11 1 0 2.072517 -1.178336 -1.029856 12 6 0 1.467849 0.738616 -0.231860 13 1 0 2.064572 1.191355 -1.029809 14 6 0 0.813674 1.507556 0.642317 15 1 0 0.206605 1.117490 1.447675 16 1 0 0.837321 2.586935 0.611725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082496 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123808 3.099637 2.515205 1.082495 0.000000 6 H 2.125785 2.523961 3.099638 1.081007 1.805401 7 C 3.296015 3.716893 2.863911 3.854946 3.971802 8 H 3.072663 3.327967 3.004653 3.522711 3.827802 9 H 3.734391 3.959814 3.150785 4.561566 4.788512 10 C 3.660678 4.381313 3.118902 3.917727 3.663141 11 H 4.327815 5.073983 3.571647 4.676875 4.325769 12 C 3.917581 4.785205 3.663306 3.660249 3.118475 13 H 4.676473 5.631845 4.325876 4.326815 3.570468 14 C 3.854710 4.627082 3.971854 3.295915 2.864351 15 H 3.522816 4.088550 3.827899 3.073448 3.006048 16 H 4.561023 5.358883 4.788451 3.733867 3.150991 6 7 8 9 10 6 H 0.000000 7 C 4.627626 0.000000 8 H 4.088901 1.081336 0.000000 9 H 5.359834 1.080071 1.804408 0.000000 10 C 4.785377 1.335440 2.134273 2.127318 0.000000 11 H 5.632200 2.112045 3.097648 2.479601 1.094428 12 C 4.380688 2.490724 2.799288 3.480685 1.468265 13 H 5.072670 3.405125 3.858835 4.289263 2.162667 14 C 3.716509 3.010560 2.810069 4.090059 2.490723 15 H 3.328698 2.810068 2.234534 3.847923 2.799287 16 H 3.958772 4.090060 3.847925 5.169147 3.480684 11 12 13 14 15 11 H 0.000000 12 C 2.162667 0.000000 13 H 2.369704 1.094428 0.000000 14 C 3.405124 1.335440 2.112045 0.000000 15 H 3.858835 2.134273 3.097648 1.081335 0.000000 16 H 4.289262 2.127319 2.479602 1.080071 1.804406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651648 2.1194671 1.5777325 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8860015786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999768709E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330450 -0.000002036 0.000029161 2 1 -0.000084129 0.000000593 -0.000065685 3 1 0.000028184 0.000001294 0.000070036 4 6 -0.000330155 -0.000000037 0.000029547 5 1 0.000028241 -0.000001104 0.000070103 6 1 -0.000084076 -0.000001135 -0.000065623 7 6 0.000087263 0.000000276 -0.000078366 8 1 -0.000005895 -0.000000172 -0.000016628 9 1 0.000008131 -0.000000010 -0.000005914 10 6 0.000261354 0.000000534 0.000052680 11 1 0.000035428 0.000000139 0.000014676 12 6 0.000260802 0.000001019 0.000052137 13 1 0.000035242 0.000000065 0.000014506 14 6 0.000087680 0.000000352 -0.000078179 15 1 -0.000005718 0.000000153 -0.000016486 16 1 0.000008097 0.000000067 -0.000005966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330450 RMS 0.000094343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569520 Magnitude of analytic gradient = 0.0006536253 Magnitude of difference = 0.0000090696 Angle between gradients (degrees)= 0.7377 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855902006 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92680 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197946 -0.670207 -0.423775 2 1 0 -2.899609 -1.270366 0.140103 3 1 0 -1.486121 -1.262087 -0.986676 4 6 0 -2.201747 0.657204 -0.424158 5 1 0 -1.493314 1.252828 -0.987391 6 1 0 -2.906833 1.253660 0.139378 7 6 0 0.827001 -1.502984 0.638143 8 1 0 0.209751 -1.117111 1.437856 9 1 0 0.858008 -2.582196 0.607622 10 6 0 1.484666 -0.729610 -0.229516 11 1 0 2.092057 -1.178275 -1.021766 12 6 0 1.479938 0.738657 -0.229348 13 1 0 2.083996 1.191405 -1.021821 14 6 0 0.817803 1.507579 0.638866 15 1 0 0.203503 1.117558 1.438837 16 1 0 0.841853 2.586976 0.608590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083455 1.807664 0.000000 4 C 1.327417 2.126248 2.124200 0.000000 5 H 2.124202 3.100873 2.514926 1.083455 0.000000 6 H 2.126247 2.524036 3.100871 1.081887 1.807663 7 C 3.312324 3.766932 2.837005 3.868877 3.952306 8 H 3.076101 3.372798 2.962322 3.525707 3.794584 9 H 3.749445 4.007388 3.127205 4.573880 4.772860 10 C 3.688211 4.432934 3.111655 3.943448 3.656885 11 H 4.361176 5.125929 3.579331 4.707745 4.332012 12 C 3.943290 4.832504 3.657052 3.687735 3.111147 13 H 4.707259 5.678618 4.332043 4.360064 3.578003 14 C 3.868682 4.667429 3.952405 3.312225 2.837406 15 H 3.525959 4.125312 3.794820 3.076996 2.963793 16 H 4.573335 5.394173 4.772800 3.748877 3.127316 6 7 8 9 10 6 H 0.000000 7 C 4.667908 0.000000 8 H 4.125494 1.081405 0.000000 9 H 5.395097 1.080088 1.804439 0.000000 10 C 4.832671 1.335463 2.134408 2.127339 0.000000 11 H 5.679037 2.112131 3.097831 2.479672 1.094478 12 C 4.432262 2.490747 2.799432 3.480715 1.468275 13 H 5.124513 3.405179 3.859022 4.289311 2.162693 14 C 3.766547 3.010578 2.810180 4.090092 2.490746 15 H 3.373620 2.810178 2.234679 3.848048 2.799431 16 H 4.006312 4.090093 3.848051 5.169197 3.480714 11 12 13 14 15 11 H 0.000000 12 C 2.162694 0.000000 13 H 2.369694 1.094477 0.000000 14 C 3.405178 1.335463 2.112130 0.000000 15 H 3.859022 2.134406 3.097828 1.081403 0.000000 16 H 4.289310 2.127340 2.479672 1.080088 1.804435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772543 2.0945000 1.5620680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7434185392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716349201734E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316064 -0.000295867 0.000029913 2 1 0.000263852 0.000202748 -0.000337571 3 1 -0.000316557 0.000194529 0.000334983 4 6 -0.000317132 0.000293900 0.000029975 5 1 -0.000315679 -0.000196557 0.000335449 6 1 0.000264797 -0.000201074 -0.000337142 7 6 0.000102327 0.000026093 -0.000090824 8 1 0.000008725 -0.000003361 -0.000030520 9 1 0.000007979 0.000001626 -0.000005364 10 6 0.000229359 -0.000021833 0.000069144 11 1 0.000020088 0.000004325 0.000030079 12 6 0.000228751 0.000022766 0.000068289 13 1 0.000020193 -0.000004064 0.000029507 14 6 0.000102791 -0.000025013 -0.000090472 15 1 0.000008597 0.000003319 -0.000029985 16 1 0.000007976 -0.000001536 -0.000005462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337571 RMS 0.000175897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579936060 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197391 -0.670206 -0.423678 2 1 0 -2.899929 -1.270352 0.137439 3 1 0 -1.484717 -1.262068 -0.983873 4 6 0 -2.201191 0.657207 -0.424061 5 1 0 -1.491910 1.252817 -0.984588 6 1 0 -2.907153 1.253645 0.136713 7 6 0 0.826951 -1.502984 0.638252 8 1 0 0.210207 -1.117112 1.438311 9 1 0 0.857921 -2.582197 0.607702 10 6 0 1.484123 -0.729613 -0.229734 11 1 0 2.091045 -1.178280 -1.022295 12 6 0 1.479397 0.738656 -0.229564 13 1 0 2.082990 1.191404 -1.022346 14 6 0 0.817752 1.507579 0.638975 15 1 0 0.203954 1.117562 1.439288 16 1 0 0.841767 2.586976 0.608671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082600 1.805612 0.000000 4 C 1.327418 2.125794 2.123756 0.000000 5 H 2.123756 3.099652 2.514895 1.082600 0.000000 6 H 2.125794 2.524008 3.099653 1.081013 1.805611 7 C 3.311776 3.767568 2.834279 3.868408 3.950337 8 H 3.076241 3.374714 2.959857 3.525830 3.792652 9 H 3.748918 4.007932 3.124708 4.573449 4.771208 10 C 3.687098 4.432508 3.109059 3.942407 3.654669 11 H 4.359720 5.124771 3.576949 4.706398 4.330037 12 C 3.942251 4.832111 3.654839 3.686623 3.108551 13 H 4.705917 5.677572 4.330073 4.358614 3.575627 14 C 3.868212 4.667932 3.950435 3.311676 2.834678 15 H 3.526076 4.126867 3.792882 3.077129 2.961322 16 H 4.572905 5.394565 4.771149 3.748352 3.124821 6 7 8 9 10 6 H 0.000000 7 C 4.668413 0.000000 8 H 4.127055 1.081372 0.000000 9 H 5.395489 1.080089 1.804416 0.000000 10 C 4.832278 1.335432 2.134337 2.127322 0.000000 11 H 5.677988 2.112056 3.097721 2.479610 1.094444 12 C 4.431839 2.490731 2.799380 3.480705 1.468276 13 H 5.123360 3.405135 3.858937 4.289279 2.162679 14 C 3.767183 3.010577 2.810170 4.090093 2.490730 15 H 3.375531 2.810168 2.234683 3.848042 2.799379 16 H 4.006859 4.090094 3.848044 5.169199 3.480705 11 12 13 14 15 11 H 0.000000 12 C 2.162678 0.000000 13 H 2.369698 1.094444 0.000000 14 C 3.405133 1.335432 2.112056 0.000000 15 H 3.858937 2.134337 3.097720 1.081371 0.000000 16 H 4.289278 2.127322 2.479611 1.080090 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773745 2.0955086 1.5626122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7573399290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330996416E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320306 -0.000002185 0.000021195 2 1 -0.000074691 0.000000751 -0.000062828 3 1 0.000020440 0.000001308 0.000065742 4 6 -0.000319947 0.000000171 0.000021720 5 1 0.000020509 -0.000001167 0.000065831 6 1 -0.000074628 -0.000001234 -0.000062744 7 6 0.000092258 0.000000224 -0.000067527 8 1 -0.000003694 -0.000000182 -0.000014528 9 1 0.000008395 -0.000000013 -0.000005148 10 6 0.000245137 0.000000479 0.000049725 11 1 0.000032349 0.000000124 0.000013299 12 6 0.000244499 0.000000971 0.000049090 13 1 0.000032136 0.000000059 0.000013103 14 6 0.000092689 0.000000442 -0.000067350 15 1 -0.000003497 0.000000179 -0.000014369 16 1 0.000008351 0.000000073 -0.000005213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320306 RMS 0.000089958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265194 Magnitude of analytic gradient = 0.0006232494 Magnitude of difference = 0.0000093207 Angle between gradients (degrees)= 0.8003 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872864229 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18786 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213430 -0.670249 -0.422955 2 1 0 -2.940898 -1.270515 0.106975 3 1 0 -1.476043 -1.261917 -0.952225 4 6 0 -2.217210 0.657149 -0.423309 5 1 0 -1.483198 1.252728 -0.952883 6 1 0 -2.948086 1.253541 0.106304 7 6 0 0.831677 -1.502976 0.635139 8 1 0 0.208219 -1.117193 1.430101 9 1 0 0.863034 -2.582204 0.604892 10 6 0 1.496287 -0.729582 -0.227175 11 1 0 2.110065 -1.178225 -1.014515 12 6 0 1.491524 0.738697 -0.227040 13 1 0 2.101866 1.191455 -1.014693 14 6 0 0.822502 1.507605 0.635872 15 1 0 0.202099 1.117643 1.431181 16 1 0 0.846850 2.587020 0.605819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081829 0.000000 3 H 1.083483 1.807699 0.000000 4 C 1.327404 2.126220 2.124122 0.000000 5 H 2.124124 3.100797 2.514656 1.083484 0.000000 6 H 2.126218 2.524066 3.100794 1.081828 1.807699 7 C 3.329516 3.816454 2.811300 3.883577 3.933747 8 H 3.081876 3.419227 2.921158 3.530740 3.762450 9 H 3.765192 4.054424 3.104683 4.586776 4.757959 10 C 3.715353 4.482508 3.105451 3.968823 3.651511 11 H 4.393243 5.174793 3.587625 4.737450 4.338763 12 C 3.968651 4.877998 3.651685 3.714819 3.104842 13 H 4.736863 5.722666 4.338707 4.391997 3.586120 14 C 3.883432 4.707532 3.933906 3.329413 2.811646 15 H 3.531170 4.163562 3.762857 3.082895 2.922710 16 H 4.586228 5.429222 4.757904 3.764568 3.104675 6 7 8 9 10 6 H 0.000000 7 C 4.707936 0.000000 8 H 4.163542 1.081431 0.000000 9 H 5.430117 1.080107 1.804441 0.000000 10 C 4.878159 1.335451 2.134461 2.127335 0.000000 11 H 5.723164 2.112130 3.097884 2.479661 1.094490 12 C 4.481776 2.490752 2.799521 3.480732 1.468287 13 H 5.173249 3.405185 3.859116 4.289320 2.162706 14 C 3.816061 3.010595 2.810287 4.090127 2.490751 15 H 3.420151 2.810284 2.234845 3.848176 2.799519 16 H 4.053297 4.090129 3.848179 5.169249 3.480732 11 12 13 14 15 11 H 0.000000 12 C 2.162706 0.000000 13 H 2.369695 1.094488 0.000000 14 C 3.405184 1.335450 2.112129 0.000000 15 H 3.859115 2.134459 3.097881 1.081429 0.000000 16 H 4.289319 2.127335 2.479662 1.080107 1.804438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889053 2.0697817 1.5465982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6065060189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715727044964E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305819 -0.000273897 0.000020152 2 1 0.000260098 0.000187962 -0.000297473 3 1 -0.000310091 0.000179432 0.000293624 4 6 -0.000306600 0.000271977 0.000020310 5 1 -0.000309397 -0.000181567 0.000294147 6 1 0.000260861 -0.000186165 -0.000296979 7 6 0.000106473 0.000022533 -0.000075242 8 1 0.000009287 -0.000002775 -0.000025538 9 1 0.000008343 0.000001406 -0.000004462 10 6 0.000213152 -0.000018748 0.000062748 11 1 0.000018342 0.000003684 0.000025995 12 6 0.000212466 0.000019525 0.000061742 13 1 0.000018452 -0.000003408 0.000025333 14 6 0.000106950 -0.000021369 -0.000074854 15 1 0.000009151 0.000002720 -0.000024923 16 1 0.000008333 -0.000001311 -0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310091 RMS 0.000163759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587830077 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212889 -0.670248 -0.422846 2 1 0 -2.941196 -1.270502 0.104285 3 1 0 -1.474692 -1.261903 -0.949376 4 6 0 -2.216670 0.657151 -0.423200 5 1 0 -1.481847 1.252721 -0.950034 6 1 0 -2.948384 1.253527 0.103614 7 6 0 0.831618 -1.502977 0.635234 8 1 0 0.208633 -1.117197 1.430530 9 1 0 0.862938 -2.582207 0.604956 10 6 0 1.495771 -0.729584 -0.227390 11 1 0 2.109113 -1.178229 -1.015028 12 6 0 1.491010 0.738696 -0.227254 13 1 0 2.100922 1.191454 -1.015202 14 6 0 0.822441 1.507606 0.635966 15 1 0 0.202505 1.117649 1.431606 16 1 0 0.846755 2.587022 0.605884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.082693 1.805799 0.000000 4 C 1.327404 2.125799 2.123714 0.000000 5 H 2.123714 3.099668 2.514634 1.082693 0.000000 6 H 2.125800 2.524039 3.099669 1.081020 1.805798 7 C 3.328963 3.817077 2.808589 3.883104 3.931802 8 H 3.081969 3.421088 2.918643 3.530824 3.760494 9 H 3.764662 4.054957 3.102203 4.586342 4.756330 10 C 3.714281 4.482106 3.102947 3.967820 3.649377 11 H 4.391859 5.173683 3.585383 4.736167 4.336904 12 C 3.967650 4.877627 3.649554 3.713750 3.102339 13 H 4.735587 5.721663 4.336854 4.390620 3.583885 14 C 3.882958 4.708028 3.931960 3.328859 2.808933 15 H 3.531246 4.165081 3.760895 3.082981 2.920187 16 H 4.585795 5.429610 4.756277 3.764039 3.102197 6 7 8 9 10 6 H 0.000000 7 C 4.708434 0.000000 8 H 4.165068 1.081403 0.000000 9 H 5.430504 1.080108 1.804423 0.000000 10 C 4.877787 1.335424 2.134401 2.127319 0.000000 11 H 5.722157 2.112065 3.097790 2.479607 1.094461 12 C 4.481377 2.490739 2.799478 3.480724 1.468288 13 H 5.172145 3.405148 3.859045 4.289292 2.162693 14 C 3.816684 3.010597 2.810281 4.090131 2.490738 15 H 3.422006 2.810280 2.234854 3.848175 2.799477 16 H 4.053833 4.090132 3.848178 5.169254 3.480724 11 12 13 14 15 11 H 0.000000 12 C 2.162693 0.000000 13 H 2.369698 1.094460 0.000000 14 C 3.405146 1.335424 2.112065 0.000000 15 H 3.859045 2.134401 3.097790 1.081402 0.000000 16 H 4.289291 2.127320 2.479609 1.080108 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890281 2.0707455 1.5471184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6197877531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711538581E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309631 -0.000002244 0.000011507 2 1 -0.000064969 0.000000834 -0.000057818 3 1 0.000012542 0.000001243 0.000059087 4 6 -0.000309217 0.000000283 0.000012169 5 1 0.000012619 -0.000001154 0.000059198 6 1 -0.000064895 -0.000001255 -0.000057712 7 6 0.000098458 0.000000256 -0.000054276 8 1 -0.000001220 -0.000000169 -0.000012021 9 1 0.000008770 -0.000000009 -0.000004168 10 6 0.000227037 0.000000443 0.000045973 11 1 0.000028904 0.000000104 0.000011621 12 6 0.000226280 0.000000893 0.000045221 13 1 0.000028654 0.000000058 0.000011390 14 6 0.000098944 0.000000463 -0.000054088 15 1 -0.000000991 0.000000183 -0.000011836 16 1 0.000008716 0.000000071 -0.000004246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309631 RMS 0.000085251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934278 Magnitude of analytic gradient = 0.0005906396 Magnitude of difference = 0.0000087753 Angle between gradients (degrees)= 0.8053 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868944952 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44886 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229678 -0.670295 -0.422575 2 1 0 -2.980112 -1.270648 0.074035 3 1 0 -1.469569 -1.261787 -0.918868 4 6 0 -2.233435 0.657091 -0.422889 5 1 0 -1.476676 1.252644 -0.919449 6 1 0 -2.987254 1.253420 0.073439 7 6 0 0.837092 -1.502963 0.632590 8 1 0 0.208135 -1.117272 1.423278 9 1 0 0.868741 -2.582207 0.602565 10 6 0 1.507938 -0.729554 -0.224847 11 1 0 2.127423 -1.178181 -1.007728 12 6 0 1.503130 0.738737 -0.224757 13 1 0 2.119044 1.191507 -1.008069 14 6 0 0.827946 1.507632 0.633334 15 1 0 0.202181 1.117736 1.424489 16 1 0 0.852519 2.587064 0.603436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081756 0.000000 3 H 1.083483 1.807671 0.000000 4 C 1.327391 2.126180 2.124048 0.000000 5 H 2.124050 3.100699 2.514441 1.083484 0.000000 6 H 2.126178 2.524079 3.100695 1.081755 1.807671 7 C 3.348401 3.864842 2.790318 3.899744 3.918636 8 H 3.090291 3.465387 2.884654 3.538073 3.734094 9 H 3.782397 4.100391 3.086416 4.600881 4.745902 10 C 3.743312 4.530421 3.103303 3.994982 3.649589 11 H 4.425459 5.221655 3.599061 4.767321 4.348130 12 C 3.994792 4.922029 3.649771 3.742705 3.102570 13 H 4.766602 5.764942 4.347960 4.424037 3.597331 14 C 3.899663 4.746890 3.918876 3.348295 2.790597 15 H 3.538734 4.201797 3.734729 3.091476 2.886313 16 H 4.600329 5.463632 4.745857 3.781699 3.086261 6 7 8 9 10 6 H 0.000000 7 C 4.747202 0.000000 8 H 4.201519 1.081450 0.000000 9 H 5.464496 1.080126 1.804441 0.000000 10 C 4.922186 1.335437 2.134510 2.127324 0.000000 11 H 5.765547 2.112126 3.097930 2.479639 1.094500 12 C 4.529610 2.490757 2.799608 3.480745 1.468299 13 H 5.219940 3.405191 3.859207 4.289326 2.162721 14 C 3.864435 3.010608 2.810391 4.090158 2.490755 15 H 3.466445 2.810388 2.235016 3.848304 2.799606 16 H 4.099190 4.090160 3.848308 5.169297 3.480745 11 12 13 14 15 11 H 0.000000 12 C 2.162721 0.000000 13 H 2.369703 1.094499 0.000000 14 C 3.405190 1.335437 2.112125 0.000000 15 H 3.859207 2.134508 3.097926 1.081447 0.000000 16 H 4.289325 2.127325 2.479640 1.080126 1.804437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997023 2.0441448 1.5307223 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4587366508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715158042916E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292396 -0.000246566 0.000010020 2 1 0.000246144 0.000169269 -0.000254342 3 1 -0.000293165 0.000161017 0.000249839 4 6 -0.000292853 0.000244700 0.000010291 5 1 -0.000292678 -0.000163204 0.000250412 6 1 0.000246694 -0.000167402 -0.000253792 7 6 0.000108960 0.000018415 -0.000058524 8 1 0.000009451 -0.000002160 -0.000020308 9 1 0.000008613 0.000001166 -0.000003475 10 6 0.000195548 -0.000015125 0.000055108 11 1 0.000016711 0.000002970 0.000021455 12 6 0.000194747 0.000015718 0.000053888 13 1 0.000016819 -0.000002672 0.000020670 14 6 0.000109494 -0.000017149 -0.000058048 15 1 0.000009314 0.000002084 -0.000019579 16 1 0.000008596 -0.000001063 -0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293165 RMS 0.000148965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573498829 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229177 -0.670294 -0.422459 2 1 0 -2.980388 -1.270636 0.071394 3 1 0 -1.468316 -1.261778 -0.916052 4 6 0 -2.232933 0.657093 -0.422774 5 1 0 -1.475423 1.252640 -0.916633 6 1 0 -2.987530 1.253408 0.070797 7 6 0 0.837025 -1.502965 0.632665 8 1 0 0.208487 -1.117277 1.423659 9 1 0 0.868640 -2.582211 0.602608 10 6 0 1.507472 -0.729556 -0.225049 11 1 0 2.126574 -1.178185 -1.008200 12 6 0 1.502666 0.738736 -0.224958 13 1 0 2.118203 1.191505 -1.008535 14 6 0 0.827878 1.507634 0.633408 15 1 0 0.202525 1.117744 1.424864 16 1 0 0.852419 2.587067 0.603481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082772 1.805959 0.000000 4 C 1.327392 2.125801 2.123682 0.000000 5 H 2.123682 3.099684 2.514428 1.082772 0.000000 6 H 2.125801 2.524055 3.099684 1.081027 1.805959 7 C 3.347868 3.865442 2.787704 3.899288 3.916772 8 H 3.090332 3.467140 2.882151 3.538112 3.732161 9 H 3.781885 4.100906 3.084029 4.600462 4.744344 10 C 3.742329 4.530070 3.100978 3.994061 3.647609 11 H 4.424207 5.220644 3.597042 4.766159 4.346455 12 C 3.993873 4.921704 3.647794 3.741724 3.100246 13 H 4.765448 5.764028 4.346294 4.422793 3.595321 14 C 3.899206 4.747371 3.917011 3.347761 2.787982 15 H 3.538764 4.203233 3.732789 3.091508 2.883802 16 H 4.599912 5.464010 4.744302 3.781190 3.083876 6 7 8 9 10 6 H 0.000000 7 C 4.747685 0.000000 8 H 4.202965 1.081428 0.000000 9 H 5.464874 1.080127 1.804427 0.000000 10 C 4.921861 1.335416 2.134462 2.127311 0.000000 11 H 5.764628 2.112073 3.097854 2.479594 1.094477 12 C 4.529262 2.490747 2.799575 3.480739 1.468300 13 H 5.218937 3.405161 3.859152 4.289303 2.162711 14 C 3.865035 3.010613 2.810391 4.090164 2.490746 15 H 3.468191 2.810389 2.235029 3.848308 2.799574 16 H 4.099709 4.090165 3.848312 5.169304 3.480739 11 12 13 14 15 11 H 0.000000 12 C 2.162710 0.000000 13 H 2.369705 1.094477 0.000000 14 C 3.405159 1.335416 2.112073 0.000000 15 H 3.859151 2.134462 3.097853 1.081426 0.000000 16 H 4.289301 2.127313 2.479596 1.080127 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998325 2.0450246 1.5311960 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4709561604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145485610E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295776 -0.000002187 0.000002108 2 1 -0.000055823 0.000000825 -0.000051746 3 1 0.000005785 0.000001109 0.000051488 4 6 -0.000295308 0.000000287 0.000002908 5 1 0.000005870 -0.000001069 0.000051621 6 1 -0.000055741 -0.000001187 -0.000051617 7 6 0.000103229 0.000000340 -0.000040630 8 1 0.000001107 -0.000000139 -0.000009438 9 1 0.000009051 0.000000001 -0.000003127 10 6 0.000207027 0.000000418 0.000041426 11 1 0.000025293 0.000000081 0.000009805 12 6 0.000206097 0.000000797 0.000040507 13 1 0.000024985 0.000000057 0.000009522 14 6 0.000103829 0.000000430 -0.000040393 15 1 0.000001391 0.000000172 -0.000009211 16 1 0.000008985 0.000000064 -0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295776 RMS 0.000079959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560681 Magnitude of analytic gradient = 0.0005539717 Magnitude of difference = 0.0000076830 Angle between gradients (degrees)= 0.7630 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854594276 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.70984 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246653 -0.670345 -0.422660 2 1 0 -3.017377 -1.270769 0.041581 3 1 0 -1.466479 -1.261695 -0.886926 4 6 0 -2.250379 0.657031 -0.422923 5 1 0 -1.473526 1.252572 -0.887406 6 1 0 -3.024462 1.253299 0.041082 7 6 0 0.843261 -1.502941 0.630549 8 1 0 0.209557 -1.117339 1.417500 9 1 0 0.875154 -2.582201 0.600705 10 6 0 1.519561 -0.729526 -0.222565 11 1 0 2.144016 -1.178145 -1.001506 12 6 0 1.514689 0.738778 -0.222538 13 1 0 2.135385 1.191559 -1.002072 14 6 0 0.834156 1.507657 0.631310 15 1 0 0.203836 1.117832 1.418893 16 1 0 0.858879 2.587107 0.601502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081686 0.000000 3 H 1.083471 1.807621 0.000000 4 C 1.327381 2.126138 2.123984 0.000000 5 H 2.123987 3.100603 2.514277 1.083473 0.000000 6 H 2.126135 2.524077 3.100598 1.081684 1.807621 7 C 3.368981 3.912201 2.774135 3.917383 3.906986 8 H 3.101445 3.511382 2.853123 3.547793 3.709695 9 H 3.801072 4.145392 3.072462 4.616210 4.736693 10 C 3.771990 4.576737 3.104998 4.021832 3.650930 11 H 4.457679 5.266554 3.613279 4.797222 4.359819 12 C 4.021612 4.964641 3.651118 3.771283 3.104104 13 H 4.796317 5.805448 4.359488 4.456014 3.611248 14 C 3.917388 4.785576 3.907336 3.368877 2.774341 15 H 3.548773 4.240120 3.710647 3.102869 2.854945 16 H 4.615650 5.497461 4.736664 3.800280 3.072124 6 7 8 9 10 6 H 0.000000 7 C 4.785772 0.000000 8 H 4.239497 1.081462 0.000000 9 H 5.498295 1.080144 1.804437 0.000000 10 C 4.964801 1.335424 2.134554 2.127309 0.000000 11 H 5.806211 2.112122 3.097969 2.479609 1.094510 12 C 4.575819 2.490758 2.799689 3.480752 1.468311 13 H 5.264599 3.405197 3.859294 4.289329 2.162738 14 C 3.911778 3.010612 2.810484 4.090178 2.490757 15 H 3.512637 2.810481 2.235179 3.848422 2.799687 16 H 4.144087 4.090181 3.848427 5.169334 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162739 0.000000 13 H 2.369720 1.094508 0.000000 14 C 3.405195 1.335424 2.112120 0.000000 15 H 3.859293 2.134552 3.097965 1.081459 0.000000 16 H 4.289328 2.127310 2.479610 1.080144 1.804432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094859 2.0177085 1.5145135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3001059168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643436129E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274486 -0.000219876 0.000001311 2 1 0.000228936 0.000150883 -0.000214861 3 1 -0.000272585 0.000143252 0.000210176 4 6 -0.000274590 0.000218080 0.000001707 5 1 -0.000272322 -0.000145490 0.000210806 6 1 0.000229255 -0.000148949 -0.000214253 7 6 0.000108427 0.000014297 -0.000042797 8 1 0.000009230 -0.000001596 -0.000015429 9 1 0.000008657 0.000000928 -0.000002530 10 6 0.000176669 -0.000011501 0.000046878 11 1 0.000015113 0.000002284 0.000017009 12 6 0.000175674 0.000011866 0.000045335 13 1 0.000015213 -0.000001951 0.000016040 14 6 0.000109083 -0.000012903 -0.000042158 15 1 0.000009097 0.000001491 -0.000014531 16 1 0.000008628 -0.000000816 -0.000002705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274590 RMS 0.000134121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542968501 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246199 -0.670344 -0.422543 2 1 0 -3.017619 -1.270758 0.039034 3 1 0 -1.465353 -1.261690 -0.884198 4 6 0 -2.249926 0.657032 -0.422806 5 1 0 -1.472401 1.252570 -0.884678 6 1 0 -3.024705 1.253289 0.038536 7 6 0 0.843191 -1.502945 0.630607 8 1 0 0.209850 -1.117346 1.417829 9 1 0 0.875052 -2.582206 0.600730 10 6 0 1.519150 -0.729527 -0.222750 11 1 0 2.143276 -1.178148 -1.001929 12 6 0 1.514280 0.738777 -0.222720 13 1 0 2.134655 1.191557 -1.002488 14 6 0 0.834084 1.507660 0.631367 15 1 0 0.204118 1.117841 1.419215 16 1 0 0.858780 2.587110 0.601529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082837 1.806093 0.000000 4 C 1.327381 2.125800 2.123660 0.000000 5 H 2.123660 3.099698 2.514270 1.082837 0.000000 6 H 2.125800 2.524056 3.099699 1.081036 1.806093 7 C 3.368484 3.912764 2.771680 3.916957 3.905242 8 H 3.101445 3.513000 2.850696 3.547796 3.707831 9 H 3.800594 4.145876 3.070223 4.615819 4.735238 10 C 3.771110 4.576432 3.102896 4.021008 3.649141 11 H 4.456573 5.265645 3.611515 4.796195 4.358354 12 C 4.020791 4.964359 3.649333 3.770407 3.102005 13 H 4.795299 5.804627 4.358035 4.454918 3.609495 14 C 3.916960 4.786030 3.905592 3.368378 2.771883 15 H 3.548766 4.241450 3.708775 3.102857 2.852506 16 H 4.615260 5.497819 4.735213 3.799805 3.069888 6 7 8 9 10 6 H 0.000000 7 C 4.786229 0.000000 8 H 4.240838 1.081446 0.000000 9 H 5.498653 1.080145 1.804427 0.000000 10 C 4.964518 1.335407 2.134518 2.127299 0.000000 11 H 5.805383 2.112081 3.097912 2.479573 1.094492 12 C 4.575518 2.490751 2.799666 3.480748 1.468312 13 H 5.263699 3.405175 3.859254 4.289312 2.162730 14 C 3.912340 3.010618 2.810489 4.090186 2.490750 15 H 3.514245 2.810487 2.235196 3.848431 2.799665 16 H 4.144574 4.090188 3.848436 5.169342 3.480748 11 12 13 14 15 11 H 0.000000 12 C 2.162730 0.000000 13 H 2.369721 1.094492 0.000000 14 C 3.405172 1.335407 2.112081 0.000000 15 H 3.859253 2.134518 3.097911 1.081444 0.000000 16 H 4.289309 2.127300 2.479576 1.080145 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096195 2.0184901 1.5149333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3111184395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633378990E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277524 -0.000002057 -0.000005556 2 1 -0.000047697 0.000000762 -0.000045703 3 1 0.000000795 0.000000953 0.000044243 4 6 -0.000276990 0.000000231 -0.000004598 5 1 0.000000889 -0.000000953 0.000044402 6 1 -0.000047605 -0.000001071 -0.000045549 7 6 0.000104891 0.000000437 -0.000028228 8 1 0.000002996 -0.000000104 -0.000007055 9 1 0.000009101 0.000000013 -0.000002159 10 6 0.000185615 0.000000390 0.000036314 11 1 0.000021721 0.000000059 0.000008016 12 6 0.000184417 0.000000699 0.000035145 13 1 0.000021322 0.000000056 0.000007654 14 6 0.000105685 0.000000377 -0.000027889 15 1 0.000003365 0.000000153 -0.000006760 16 1 0.000009019 0.000000056 -0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277524 RMS 0.000073957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138534 Magnitude of analytic gradient = 0.0005123867 Magnitude of difference = 0.0000065027 Angle between gradients (degrees)= 0.7074 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847886179 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97087 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264212 -0.670399 -0.423186 2 1 0 -3.052932 -1.270879 0.009565 3 1 0 -1.466244 -1.261637 -0.856287 4 6 0 -2.267899 0.656968 -0.423379 5 1 0 -1.473216 1.252507 -0.856631 6 1 0 -3.059943 1.253178 0.009199 7 6 0 0.850118 -1.502910 0.629023 8 1 0 0.212411 -1.117392 1.412783 9 1 0 0.882223 -2.582186 0.599332 10 6 0 1.531071 -0.729498 -0.220365 11 1 0 2.159760 -1.178117 -0.995905 12 6 0 1.526105 0.738817 -0.220427 13 1 0 2.150756 1.191611 -0.996802 14 6 0 0.841077 1.507681 0.629812 15 1 0 0.207037 1.117931 1.414448 16 1 0 0.865873 2.587147 0.600024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.083462 1.807585 0.000000 4 C 1.327372 2.126102 2.123936 0.000000 5 H 2.123940 3.100529 2.514154 1.083465 0.000000 6 H 2.126099 2.524067 3.100522 1.081630 1.807586 7 C 3.391057 3.958708 2.762226 3.936325 3.898381 8 H 3.115164 3.557393 2.826193 3.559745 3.688903 9 H 3.821063 4.189606 3.062348 4.632637 4.729989 10 C 3.801158 4.621585 3.109898 4.049157 3.654985 11 H 4.489690 5.309589 3.629652 4.826955 4.373311 12 C 4.048889 5.005932 3.655173 3.800310 3.108787 13 H 4.825770 5.844228 4.372740 4.487669 3.627192 14 C 3.936452 4.823733 3.898890 3.390967 2.762350 15 H 3.561192 4.278727 3.690318 3.116954 2.828279 16 H 4.632062 5.530826 4.729984 3.820141 3.061772 6 7 8 9 10 6 H 0.000000 7 C 4.823773 0.000000 8 H 4.277611 1.081468 0.000000 9 H 5.531632 1.080161 1.804431 0.000000 10 C 5.006107 1.335411 2.134595 2.127289 0.000000 11 H 5.845232 2.112119 3.098005 2.479575 1.094520 12 C 4.620512 2.490756 2.799764 3.480754 1.468323 13 H 5.307279 3.405203 3.859375 4.289331 2.162758 14 C 3.958268 3.010605 2.810564 4.090187 2.490755 15 H 3.558957 2.810561 2.235330 3.848526 2.799762 16 H 4.188148 4.090190 3.848532 5.169359 3.480755 11 12 13 14 15 11 H 0.000000 12 C 2.162759 0.000000 13 H 2.369746 1.094518 0.000000 14 C 3.405201 1.335411 2.112116 0.000000 15 H 3.859374 2.134592 3.097999 1.081464 0.000000 16 H 4.289330 2.127291 2.479576 1.080162 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182157 1.9907579 1.4981197 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323915836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182202753E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252389 -0.000198422 -0.000005107 2 1 0.000214947 0.000136091 -0.000182837 3 1 -0.000254742 0.000129070 0.000178191 4 6 -0.000252073 0.000196708 -0.000004560 5 1 -0.000254735 -0.000131440 0.000178912 6 1 0.000215009 -0.000134014 -0.000182144 7 6 0.000104646 0.000010585 -0.000029300 8 1 0.000008717 -0.000001127 -0.000011244 9 1 0.000008440 0.000000709 -0.000001702 10 6 0.000156966 -0.000008266 0.000038709 11 1 0.000013495 0.000001694 0.000013035 12 6 0.000155642 0.000008346 0.000036669 13 1 0.000013570 -0.000001309 0.000011791 14 6 0.000105512 -0.000009019 -0.000028397 15 1 0.000008603 0.000000981 -0.000010092 16 1 0.000008393 -0.000000587 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254742 RMS 0.000121222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579940845 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263799 -0.670398 -0.423071 2 1 0 -3.053128 -1.270869 0.007110 3 1 0 -1.465243 -1.261634 -0.853651 4 6 0 -2.267487 0.656969 -0.423264 5 1 0 -1.472215 1.252507 -0.853995 6 1 0 -3.060139 1.253170 0.006744 7 6 0 0.850047 -1.502915 0.629069 8 1 0 0.212658 -1.117401 1.413073 9 1 0 0.882123 -2.582191 0.599345 10 6 0 1.530704 -0.729499 -0.220534 11 1 0 2.159106 -1.178119 -0.996290 12 6 0 1.525742 0.738816 -0.220594 13 1 0 2.150116 1.191609 -0.997177 14 6 0 0.841003 1.507685 0.629857 15 1 0 0.207270 1.117941 1.414729 16 1 0 0.865776 2.587151 0.600039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082890 1.806205 0.000000 4 C 1.327373 2.125797 2.123645 0.000000 5 H 2.123645 3.099712 2.514151 1.082891 0.000000 6 H 2.125797 2.524049 3.099713 1.081046 1.806206 7 C 3.390593 3.959224 2.759935 3.935927 3.896758 8 H 3.115137 3.558883 2.823862 3.559726 3.687121 9 H 3.820617 4.190049 3.060260 4.632271 4.728638 10 C 3.800364 4.621301 3.108006 4.048413 3.653374 11 H 4.488702 5.308747 3.628115 4.826036 4.372033 12 C 4.048148 5.005670 3.653567 3.799521 3.106899 13 H 4.824864 5.843469 4.371478 4.486695 3.625671 14 C 3.936051 4.824151 3.897267 3.390500 2.760056 15 H 3.561159 4.279953 3.688526 3.116912 2.825932 16 H 4.631698 5.531156 4.728637 3.819697 3.059688 6 7 8 9 10 6 H 0.000000 7 C 4.824194 0.000000 8 H 4.278852 1.081456 0.000000 9 H 5.531962 1.080162 1.804424 0.000000 10 C 5.005844 1.335399 2.134569 2.127282 0.000000 11 H 5.844464 2.112088 3.097963 2.479547 1.094507 12 C 4.620233 2.490752 2.799750 3.480752 1.468324 13 H 5.306450 3.405189 3.859349 4.289319 2.162753 14 C 3.958783 3.010613 2.810573 4.090196 2.490751 15 H 3.560432 2.810571 2.235349 3.848539 2.799749 16 H 4.188593 4.090199 3.848545 5.169369 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162752 0.000000 13 H 2.369745 1.094507 0.000000 14 C 3.405185 1.335399 2.112088 0.000000 15 H 3.859348 2.134569 3.097962 1.081454 0.000000 16 H 4.289316 2.127284 2.479550 1.080163 1.804419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183452 1.9914563 1.4984949 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1423632576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173903340E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255197 -0.000001929 -0.000010980 2 1 -0.000040609 0.000000702 -0.000040334 3 1 -0.000002484 0.000000824 0.000038043 4 6 -0.000254555 0.000000183 -0.000009820 5 1 -0.000002372 -0.000000858 0.000038237 6 1 -0.000040501 -0.000000963 -0.000040147 7 6 0.000103056 0.000000513 -0.000017852 8 1 0.000004341 -0.000000073 -0.000005012 9 1 0.000008891 0.000000023 -0.000001331 10 6 0.000163569 0.000000358 0.000030967 11 1 0.000018337 0.000000041 0.000006369 12 6 0.000161945 0.000000604 0.000029410 13 1 0.000017796 0.000000051 0.000005882 14 6 0.000104155 0.000000338 -0.000017340 15 1 0.000004847 0.000000138 -0.000004608 16 1 0.000008781 0.000000048 -0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255197 RMS 0.000067310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673675 Magnitude of analytic gradient = 0.0004663341 Magnitude of difference = 0.0000055981 Angle between gradients (degrees)= 0.6752 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860253946 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23196 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282186 -0.670459 -0.424104 2 1 0 -3.087040 -1.270981 -0.022305 3 1 0 -1.468269 -1.261609 -0.826567 4 6 0 -2.285819 0.656901 -0.424200 5 1 0 -1.475133 1.252442 -0.826722 6 1 0 -3.093947 1.253061 -0.022487 7 6 0 0.857570 -1.502870 0.627992 8 1 0 0.216562 -1.117431 1.409095 9 1 0 0.889879 -2.582161 0.598448 10 6 0 1.542388 -0.729470 -0.218275 11 1 0 2.174609 -1.178097 -0.990948 12 6 0 1.537274 0.738856 -0.218476 13 1 0 2.165018 1.191660 -0.992360 14 6 0 0.848628 1.507705 0.628830 15 1 0 0.211735 1.118034 1.411190 16 1 0 0.873411 2.587187 0.598981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081600 0.000000 3 H 1.083464 1.807580 0.000000 4 C 1.327365 2.126077 2.123903 0.000000 5 H 2.123908 3.100483 2.514060 1.083468 0.000000 6 H 2.126072 2.524052 3.100474 1.081597 1.807582 7 C 3.414364 4.004573 2.753811 3.956338 3.892229 8 H 3.131157 3.603647 2.803145 3.573672 3.671105 9 H 3.842162 4.233251 3.055386 4.649987 4.725312 10 C 3.830563 4.665109 3.117249 4.076713 3.661095 11 H 4.521286 5.350874 3.647541 4.856319 4.388065 12 C 4.076363 5.046010 3.661274 3.829501 3.115820 13 H 4.854692 5.881303 4.387116 4.518708 3.644425 14 C 3.956649 4.861539 3.892980 3.414308 2.753845 15 H 3.575843 4.317895 3.673237 3.133540 2.805680 16 H 4.649382 5.563868 4.725344 3.841046 3.054478 6 7 8 9 10 6 H 0.000000 7 C 4.861355 0.000000 8 H 4.316032 1.081469 0.000000 9 H 5.564652 1.080178 1.804422 0.000000 10 C 5.046222 1.335400 2.134634 2.127268 0.000000 11 H 5.882698 2.112117 3.098037 2.479537 1.094529 12 C 4.663800 2.490752 2.799835 3.480753 1.468335 13 H 5.348003 3.405210 3.859452 4.289333 2.162780 14 C 4.004118 3.010589 2.810634 4.090187 2.490751 15 H 3.605718 2.810630 2.235471 3.848619 2.799832 16 H 4.231553 4.090191 3.848627 5.169374 3.480754 11 12 13 14 15 11 H 0.000000 12 C 2.162781 0.000000 13 H 2.369778 1.094527 0.000000 14 C 3.405208 1.335399 2.112113 0.000000 15 H 3.859451 2.134629 3.098030 1.081464 0.000000 16 H 4.289331 2.127270 2.479538 1.080178 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259129 1.9636110 1.4817012 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9580295584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000000 0.000199 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) = 0.713772450828E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227319 -0.000183932 -0.000009260 2 1 0.000207514 0.000126177 -0.000158656 3 1 -0.000242961 0.000119486 0.000154089 4 6 -0.000226409 0.000182297 -0.000008497 5 1 -0.000243297 -0.000122163 0.000154972 6 1 0.000207243 -0.000123793 -0.000157816 7 6 0.000098119 0.000007449 -0.000018344 8 1 0.000008007 -0.000000762 -0.000007846 9 1 0.000008001 0.000000518 -0.000001004 10 6 0.000137035 -0.000005576 0.000031052 11 1 0.000011856 0.000001225 0.000009690 12 6 0.000135139 0.000005303 0.000028233 13 1 0.000011866 -0.000000763 0.000008033 14 6 0.000099339 -0.000005646 -0.000017025 15 1 0.000007947 0.000000562 -0.000006322 16 1 0.000007920 -0.000000384 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243297 RMS 0.000111107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575274395 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281794 -0.670458 -0.423990 2 1 0 -3.087185 -1.270971 -0.024723 3 1 0 -1.467359 -1.261608 -0.823968 4 6 0 -2.285427 0.656902 -0.424087 5 1 0 -1.474224 1.252442 -0.824123 6 1 0 -3.094092 1.253056 -0.024904 7 6 0 0.857497 -1.502876 0.628031 8 1 0 0.216781 -1.117442 1.409365 9 1 0 0.889777 -2.582167 0.598453 10 6 0 1.542045 -0.729471 -0.218437 11 1 0 2.174003 -1.178098 -0.991314 12 6 0 1.536937 0.738855 -0.218634 13 1 0 2.164434 1.191658 -0.992710 14 6 0 0.848551 1.507710 0.628867 15 1 0 0.211933 1.118045 1.411446 16 1 0 0.873313 2.587192 0.598991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123634 3.099725 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806301 7 C 3.413915 4.005044 2.751630 3.955953 3.890688 8 H 3.131113 3.605048 2.800873 3.573638 3.669376 9 H 3.841729 4.233652 3.053399 4.649632 4.724029 10 C 3.829815 4.664817 3.115502 4.076011 3.659606 11 H 4.520363 5.350048 3.646161 4.855460 4.386916 12 C 4.075666 5.045742 3.659793 3.828760 3.114078 13 H 4.853851 5.880564 4.385990 4.517805 3.643068 14 C 3.956260 4.861920 3.891439 3.413855 2.751659 15 H 3.575787 4.319046 3.671492 3.133472 2.803384 16 H 4.649030 5.564170 4.724068 3.840618 3.052498 6 7 8 9 10 6 H 0.000000 7 C 4.861742 0.000000 8 H 4.317206 1.081461 0.000000 9 H 5.564954 1.080179 1.804417 0.000000 10 C 5.045952 1.335391 2.134616 2.127263 0.000000 11 H 5.881945 2.112095 3.098008 2.479517 1.094521 12 C 4.663515 2.490751 2.799828 3.480753 1.468335 13 H 5.347197 3.405202 3.859438 4.289325 2.162776 14 C 4.004585 3.010599 2.810646 4.090198 2.490750 15 H 3.607095 2.810643 2.235493 3.848636 2.799827 16 H 4.231958 4.090201 3.848643 5.169385 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162775 0.000000 13 H 2.369776 1.094520 0.000000 14 C 3.405198 1.335392 2.112095 0.000000 15 H 3.859436 2.134615 3.098007 1.081458 0.000000 16 H 4.289321 2.127265 2.479520 1.080179 1.804411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260333 1.9642599 1.4820514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9673365873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 1\cyclohexane\3.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765206033E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229997 -0.000001868 -0.000014408 2 1 -0.000034349 0.000000690 -0.000035791 3 1 -0.000004470 0.000000753 0.000032979 4 6 -0.000229157 0.000000194 -0.000012930 5 1 -0.000004326 -0.000000823 0.000033225 6 1 -0.000034209 -0.000000904 -0.000035551 7 6 0.000098234 0.000000560 -0.000009547 8 1 0.000005172 -0.000000048 -0.000003335 9 1 0.000008466 0.000000030 -0.000000648 10 6 0.000141634 0.000000321 0.000025706 11 1 0.000015225 0.000000027 0.000004918 12 6 0.000139316 0.000000519 0.000023519 13 1 0.000014452 0.000000042 0.000004232 14 6 0.000099806 0.000000335 -0.000008755 15 1 0.000005896 0.000000129 -0.000002758 16 1 0.000008309 0.000000045 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229997 RMS 0.000060223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180283 Magnitude of analytic gradient = 0.0004172355 Magnitude of difference = 0.0000051499 Angle between gradients (degrees)= 0.6981 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867693378 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49310 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49310 2 -0.04144 -11.23196 3 -0.04140 -10.97087 4 -0.04135 -10.70984 5 -0.04129 -10.44886 6 -0.04123 -10.18786 7 -0.04116 -9.92680 8 -0.04109 -9.66566 9 -0.04102 -9.40447 10 -0.04094 -9.14325 11 -0.04086 -8.88206 12 -0.04078 -8.62091 13 -0.04069 -8.35981 14 -0.04060 -8.09872 15 -0.04049 -7.83761 16 -0.04037 -7.57646 17 -0.04024 -7.31527 18 -0.04008 -7.05404 19 -0.03989 -6.79280 20 -0.03967 -6.53154 21 -0.03941 -6.27026 22 -0.03910 -6.00898 23 -0.03874 -5.74770 24 -0.03832 -5.48642 25 -0.03782 -5.22514 26 -0.03724 -4.96386 27 -0.03657 -4.70258 28 -0.03578 -4.44129 29 -0.03487 -4.18001 30 -0.03382 -3.91872 31 -0.03261 -3.65743 32 -0.03122 -3.39614 33 -0.02965 -3.13484 34 -0.02788 -2.87354 35 -0.02589 -2.61224 36 -0.02368 -2.35095 37 -0.02124 -2.08966 38 -0.01858 -1.82838 39 -0.01570 -1.56711 40 -0.01264 -1.30586 41 -0.00946 -1.04464 42 -0.00628 -0.78345 43 -0.00332 -0.52228 44 -0.00099 -0.26113 45 0.00000 0.00000 46 -0.00131 0.26127 47 -0.00557 0.52253 48 -0.01249 0.78379 49 -0.02126 1.04504 50 -0.03114 1.30629 51 -0.04158 1.56754 52 -0.05222 1.82879 53 -0.06274 2.09006 54 -0.07290 2.35133 55 -0.08243 2.61261 56 -0.09109 2.87388 57 -0.09858 3.13514 58 -0.10460 3.39636 59 -0.10886 3.65728 60 -0.11120 3.91519 61 -0.11226 4.16552 62 -0.11300 4.42613 63 -0.11358 4.68740 64 -0.11401 4.94870 65 -0.11432 5.21001 66 -0.11452 5.47133 67 -0.11462 5.73267 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281794 -0.670458 -0.423990 2 1 0 -3.087185 -1.270971 -0.024723 3 1 0 -1.467359 -1.261608 -0.823968 4 6 0 -2.285427 0.656902 -0.424087 5 1 0 -1.474224 1.252442 -0.824123 6 1 0 -3.094092 1.253056 -0.024904 7 6 0 0.857497 -1.502876 0.628031 8 1 0 0.216781 -1.117442 1.409365 9 1 0 0.889777 -2.582167 0.598453 10 6 0 1.542045 -0.729471 -0.218437 11 1 0 2.174003 -1.178098 -0.991314 12 6 0 1.536937 0.738855 -0.218634 13 1 0 2.164434 1.191658 -0.992710 14 6 0 0.848551 1.507710 0.628867 15 1 0 0.211933 1.118045 1.411446 16 1 0 0.873313 2.587192 0.598991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082934 1.806299 0.000000 4 C 1.327366 2.125794 2.123635 0.000000 5 H 2.123634 3.099725 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099726 1.081057 1.806301 7 C 3.413915 4.005044 2.751630 3.955953 3.890688 8 H 3.131113 3.605048 2.800873 3.573638 3.669376 9 H 3.841729 4.233652 3.053399 4.649632 4.724029 10 C 3.829815 4.664817 3.115502 4.076011 3.659606 11 H 4.520363 5.350048 3.646161 4.855460 4.386916 12 C 4.075666 5.045742 3.659793 3.828760 3.114078 13 H 4.853851 5.880564 4.385990 4.517805 3.643068 14 C 3.956260 4.861920 3.891439 3.413855 2.751659 15 H 3.575787 4.319046 3.671492 3.133472 2.803384 16 H 4.649030 5.564170 4.724068 3.840618 3.052498 6 7 8 9 10 6 H 0.000000 7 C 4.861742 0.000000 8 H 4.317206 1.081461 0.000000 9 H 5.564954 1.080179 1.804417 0.000000 10 C 5.045952 1.335391 2.134616 2.127263 0.000000 11 H 5.881945 2.112095 3.098008 2.479517 1.094521 12 C 4.663515 2.490751 2.799828 3.480753 1.468335 13 H 5.347197 3.405202 3.859438 4.289325 2.162776 14 C 4.004585 3.010599 2.810646 4.090198 2.490750 15 H 3.607095 2.810643 2.235493 3.848636 2.799827 16 H 4.231958 4.090201 3.848643 5.169385 3.480753 11 12 13 14 15 11 H 0.000000 12 C 2.162775 0.000000 13 H 2.369776 1.094520 0.000000 14 C 3.405198 1.335392 2.112095 0.000000 15 H 3.859436 2.134615 3.098007 1.081458 0.000000 16 H 4.289321 2.127265 2.479520 1.080179 1.804411 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260333 1.9642599 1.4820514 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288597 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859951 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851814 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288563 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851814 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859954 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324457 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845148 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114539 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114554 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862933 0.000000 0.000000 0.000000 14 C 0.000000 4.324434 0.000000 0.000000 15 H 0.000000 0.000000 0.845158 0.000000 16 H 0.000000 0.000000 0.000000 0.852577 Mulliken charges: 1 1 C -0.288597 2 H 0.140049 3 H 0.148186 4 C -0.288563 5 H 0.148186 6 H 0.140046 7 C -0.324457 8 H 0.154852 9 H 0.147424 10 C -0.114539 11 H 0.137067 12 C -0.114554 13 H 0.137067 14 C -0.324434 15 H 0.154842 16 H 0.147423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000362 4 C -0.000331 7 C -0.022180 10 C 0.022528 12 C 0.022513 14 C -0.022168 APT charges: 1 1 C -0.288597 2 H 0.140049 3 H 0.148186 4 C -0.288563 5 H 0.148186 6 H 0.140046 7 C -0.324457 8 H 0.154852 9 H 0.147424 10 C -0.114539 11 H 0.137067 12 C -0.114554 13 H 0.137067 14 C -0.324434 15 H 0.154842 16 H 0.147423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000362 4 C -0.000331 7 C -0.022180 10 C 0.022528 12 C 0.022513 14 C -0.022168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0004 Z= -0.0384 Tot= 0.0949 N-N= 1.329673365873D+02 E-N=-2.239827647191D+02 KE=-2.079569831310D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.085 52.733 -15.583 -0.045 24.007 This type of calculation cannot be archived. SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:10:41 2017.