Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7072. 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 20-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1 \IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25947 0.70673 -0.28514 H 1.84511 1.2246 -1.04422 C 0.37824 1.41057 0.50971 H 0.06325 1.04033 1.48035 H 0.26362 2.4809 0.40092 C 1.26091 -0.70439 -0.28509 H 1.84764 -1.22113 -1.0441 C 0.38106 -1.40996 0.50973 H 0.06517 -1.04028 1.4803 H 0.26847 -2.48049 0.40091 C -1.45711 0.68956 -0.2539 H -1.9852 1.24498 0.51101 H -1.29423 1.2421 -1.17139 C -1.45581 -0.69218 -0.2541 H -1.98275 -1.2489 0.51063 H -1.29159 -1.24416 -1.17167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259467 0.706725 -0.285140 2 1 0 1.845108 1.224603 -1.044219 3 6 0 0.378235 1.410572 0.509705 4 1 0 0.063252 1.040329 1.480354 5 1 0 0.263620 2.480895 0.400916 6 6 0 1.260906 -0.704388 -0.285086 7 1 0 1.847642 -1.221127 -1.044102 8 6 0 0.381061 -1.409957 0.509732 9 1 0 0.065174 -1.040275 1.480299 10 1 0 0.268467 -2.480485 0.400914 11 6 0 -1.457109 0.689564 -0.253900 12 1 0 -1.985199 1.244984 0.511005 13 1 0 -1.294234 1.242101 -1.171389 14 6 0 -1.455808 -0.692176 -0.254101 15 1 0 -1.982752 -1.248899 0.510631 16 1 0 -1.291593 -1.244163 -1.171672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 C 1.379764 2.144990 0.000000 4 H 2.158516 3.095551 1.085566 0.000000 5 H 2.147106 2.483503 1.081926 1.811233 0.000000 6 C 1.411114 2.153737 2.425666 2.755937 3.407522 7 H 2.153738 2.445731 3.391064 3.830288 4.278104 8 C 2.425647 3.391033 2.820530 2.654621 3.894145 9 H 2.755924 3.830278 2.654564 2.080605 3.688236 10 H 3.407500 4.278070 3.894125 3.688283 4.961382 11 C 2.716810 3.437369 2.114576 2.332846 2.568766 12 H 3.383996 4.134052 2.369228 2.275450 2.568420 13 H 2.755622 3.141965 2.377312 2.985837 2.536467 14 C 3.054604 3.897996 2.892864 2.883999 3.667950 15 H 3.869070 4.815421 3.556269 3.219792 4.355409 16 H 3.331638 3.993738 3.558507 3.753365 4.332179 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379743 2.144975 0.000000 9 H 2.158513 3.095561 1.085564 0.000000 10 H 2.147103 2.483515 1.081919 1.811244 0.000000 11 C 3.054780 3.898274 2.893094 2.883944 3.668188 12 H 3.869239 4.815676 3.556389 3.219622 4.355485 13 H 3.332130 3.994381 3.558960 3.753489 4.332646 14 C 2.716918 3.437539 2.114885 2.332960 2.569089 15 H 3.383929 4.133991 2.369294 2.275474 2.568429 16 H 2.755475 3.141910 2.377473 2.985856 2.536790 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083333 1.818761 0.000000 14 C 1.381741 2.149007 2.146847 0.000000 15 H 2.149057 2.493884 3.083558 1.082786 0.000000 16 H 2.146858 3.083560 2.486265 1.083325 1.818754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3990967 3.8662478 2.4556755 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469659775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860186944 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153935 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268402 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862500 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850793 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280316 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280332 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.153935 2 H 0.137504 3 C -0.268402 4 H 0.149200 5 H 0.134654 6 C -0.153876 7 H 0.137500 8 C -0.268466 9 H 0.149207 10 H 0.134660 11 C -0.280316 12 H 0.137445 13 H 0.143854 14 C -0.280332 15 H 0.137449 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 3 C 0.015452 6 C -0.016376 8 C 0.015401 11 C 0.000983 14 C 0.000971 APT charges: 1 1 C -0.153935 2 H 0.137504 3 C -0.268402 4 H 0.149200 5 H 0.134654 6 C -0.153876 7 H 0.137500 8 C -0.268466 9 H 0.149207 10 H 0.134660 11 C -0.280316 12 H 0.137445 13 H 0.143854 14 C -0.280332 15 H 0.137449 16 H 0.143854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 3 C 0.015452 6 C -0.016376 8 C 0.015401 11 C 0.000983 14 C 0.000971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0003 Z= 0.1479 Tot= 0.5517 N-N= 1.440469659775D+02 E-N=-2.461439142764D+02 KE=-2.102708785163D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.007 60.149 -7.643 -0.008 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014696 -0.000012271 -0.000001490 2 1 -0.000001003 -0.000001467 -0.000002979 3 6 -0.000002399 0.000005714 0.000009613 4 1 -0.000004585 -0.000002409 -0.000004733 5 1 -0.000005792 -0.000000118 -0.000002809 6 6 0.000011725 0.000016690 -0.000011685 7 1 -0.000001752 0.000002155 -0.000003203 8 6 -0.000010563 -0.000005012 0.000014199 9 1 -0.000004526 0.000000023 -0.000006595 10 1 -0.000004712 0.000000163 -0.000001346 11 6 -0.000009141 0.000018232 -0.000000612 12 1 0.000001493 0.000005324 0.000003242 13 1 0.000007836 0.000002559 0.000001727 14 6 0.000006922 -0.000025469 0.000003169 15 1 -0.000000849 -0.000001649 0.000003806 16 1 0.000002651 -0.000002466 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025469 RMS 0.000007726 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 1.234522 0.700858 -0.283131 2 1 0 1.823766 1.227235 -1.033275 3 6 0 0.334370 1.405668 0.509435 4 1 0 0.049987 1.044216 1.493601 5 1 0 0.231846 2.477679 0.401725 6 6 0 1.235949 -0.698567 -0.283076 7 1 0 1.826301 -1.223797 -1.033161 8 6 0 0.337194 -1.405137 0.509463 9 1 0 0.051914 -1.044183 1.493549 10 1 0 0.236680 -2.477326 0.401718 11 6 0 -1.467523 0.696857 -0.243148 12 1 0 -2.022023 1.242277 0.510905 13 1 0 -1.330851 1.239401 -1.171381 14 6 0 -1.466214 -0.699487 -0.243351 15 1 0 -2.019588 -1.246260 0.510531 16 1 0 -1.328206 -1.241536 -1.171663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089494 0.000000 3 C 1.391111 2.151764 0.000000 4 H 2.162820 3.092715 1.086326 0.000000 5 H 2.152087 2.481338 1.082275 1.811099 0.000000 6 C 1.399426 2.148730 2.422545 2.756879 3.400840 7 H 2.148731 2.451033 3.394046 3.831931 4.278096 8 C 2.422523 3.394012 2.810806 2.655248 3.885738 9 H 2.756867 3.831923 2.655190 2.088399 3.691607 10 H 3.400817 4.278063 3.885716 3.691655 4.955007 11 C 2.702343 3.426103 2.077406 2.332336 2.544611 12 H 3.395396 4.144251 2.362052 2.301770 2.572560 13 H 2.767699 3.157662 2.371866 3.007813 2.539688 14 C 3.042453 3.893611 2.870622 2.890738 3.659769 15 H 3.874325 4.824198 3.545962 3.239729 4.352989 16 H 3.336159 4.006109 3.549357 3.771963 4.329188 6 7 8 9 10 6 C 0.000000 7 H 1.089499 0.000000 8 C 1.391086 2.151747 0.000000 9 H 2.162819 3.092729 1.086322 0.000000 10 H 2.152084 2.481353 1.082267 1.811113 0.000000 11 C 3.042624 3.893881 2.870854 2.890678 3.659999 12 H 3.874489 4.824444 3.546083 3.239553 4.353057 13 H 3.336655 4.006752 3.549816 3.772087 4.329648 14 C 2.702455 3.426275 2.077727 2.332455 2.544931 15 H 3.395335 4.144195 2.362130 2.301799 2.572568 16 H 2.767543 3.157596 2.372025 3.007828 2.539994 11 12 13 14 15 11 C 0.000000 12 H 1.083305 0.000000 13 H 1.083813 1.818740 0.000000 14 C 1.396344 2.155985 2.153799 0.000000 15 H 2.156041 2.488539 3.079237 1.083292 0.000000 16 H 2.153814 3.079244 2.480938 1.083802 1.818737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149023 3.9047062 2.4736928 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644313762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.050545 -0.000047 0.008204 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) = 0.111550303510 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002156864 -0.005706045 -0.002612078 2 1 0.000440885 0.000180307 0.000565414 3 6 -0.015817202 -0.003679633 -0.003207143 4 1 0.001144462 0.000422486 0.000472971 5 1 -0.000262260 -0.000204735 -0.000176144 6 6 0.002142765 0.005714771 -0.002622195 7 1 0.000440282 -0.000178624 0.000564993 8 6 -0.015827541 0.003649657 -0.003201756 9 1 0.001145212 -0.000422478 0.000471499 10 1 -0.000262147 0.000204397 -0.000175023 11 6 0.013986867 0.008190816 0.005660166 12 1 -0.000796727 -0.000319210 -0.000479710 13 1 -0.000849975 -0.000319416 -0.000221038 14 6 0.014013894 -0.008171261 0.005662410 15 1 -0.000800200 0.000321476 -0.000479195 16 1 -0.000855178 0.000317492 -0.000223169 ------------------------------------------------------------------- Cartesian Forces: Max 0.015827541 RMS 0.005071831 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 = 0.000020161 at pt 45 Maximum DWI gradient std dev = 0.028272360 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 1.236820 0.694688 -0.285930 2 1 0 1.830144 1.230017 -1.025957 3 6 0 0.317089 1.401639 0.505642 4 1 0 0.064712 1.049270 1.502159 5 1 0 0.228901 2.475423 0.399546 6 6 0 1.238228 -0.692389 -0.285884 7 1 0 1.832671 -1.226558 -1.025855 8 6 0 0.319900 -1.401138 0.505670 9 1 0 0.066644 -1.049220 1.502112 10 1 0 0.233732 -2.475074 0.399545 11 6 0 -1.452111 0.705545 -0.236879 12 1 0 -2.033881 1.238968 0.505509 13 1 0 -1.342183 1.236087 -1.175812 14 6 0 -1.450776 -0.708154 -0.237078 15 1 0 -2.031477 -1.242945 0.505145 16 1 0 -1.339588 -1.238252 -1.176103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089151 0.000000 3 C 1.404375 2.159765 0.000000 4 H 2.167216 3.088816 1.086693 0.000000 5 H 2.157960 2.479329 1.082610 1.810145 0.000000 6 C 1.387078 2.143295 2.420736 2.758190 3.394641 7 H 2.143296 2.456576 3.398513 3.833527 4.278844 8 C 2.420715 3.398484 2.802778 2.657557 3.879080 9 H 2.758192 3.833534 2.657515 2.098491 3.696632 10 H 3.394622 4.278818 3.879060 3.696665 4.950499 11 C 2.689400 3.416272 2.041067 2.333056 2.522559 12 H 3.408826 4.156459 2.356590 2.330962 2.580742 13 H 2.781413 3.175870 2.368096 3.030805 2.546765 14 C 3.032083 3.891435 2.851000 2.900032 3.655375 15 H 3.880977 4.834452 3.536889 3.262253 4.352782 16 H 3.341638 4.020211 3.541450 3.791820 4.328303 6 7 8 9 10 6 C 0.000000 7 H 1.089154 0.000000 8 C 1.404354 2.159751 0.000000 9 H 2.167226 3.088837 1.086683 0.000000 10 H 2.157960 2.479347 1.082602 1.810147 0.000000 11 C 3.032251 3.891696 2.851230 2.899984 3.655604 12 H 3.881126 4.834678 3.537010 3.262089 4.352862 13 H 3.342082 4.020797 3.541872 3.791926 4.328739 14 C 2.689493 3.416421 2.041370 2.333167 2.522868 15 H 3.408784 4.156425 2.356692 2.331005 2.580788 16 H 2.781294 3.175837 2.368289 3.030851 2.547103 11 12 13 14 15 11 C 0.000000 12 H 1.083575 0.000000 13 H 1.084046 1.818047 0.000000 14 C 1.413700 2.163962 2.161733 0.000000 15 H 2.163995 2.481914 3.073490 1.083563 0.000000 16 H 2.161746 3.073512 2.474341 1.084036 1.818055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4258903 3.9384465 2.4887274 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2407227090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000206 0.000000 0.000163 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) = 0.107293253363 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 0.004051836 -0.010445634 -0.005165375 2 1 0.001042483 0.000453837 0.001253635 3 6 -0.032906229 -0.007889130 -0.007427607 4 1 0.002350649 0.000871914 0.001117556 5 1 -0.000491824 -0.000407469 -0.000360621 6 6 0.004027104 0.010456434 -0.005169754 7 1 0.001042290 -0.000451310 0.001252700 8 6 -0.032919739 0.007828118 -0.007428408 9 1 0.002352372 -0.000867380 0.001118410 10 1 -0.000493616 0.000406912 -0.000361131 11 6 0.029476598 0.016292709 0.012086174 12 1 -0.001759039 -0.000646693 -0.000960267 13 1 -0.001757948 -0.000638722 -0.000541903 14 6 0.029506431 -0.016242642 0.012087979 15 1 -0.001761523 0.000644537 -0.000960054 16 1 -0.001759846 0.000634520 -0.000541333 ------------------------------------------------------------------- Cartesian Forces: Max 0.032919739 RMS 0.010512087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013477 at pt 17 Maximum DWI gradient std dev = 0.010505638 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 1.238929 0.689335 -0.288656 2 1 0 1.837079 1.233088 -1.017932 3 6 0 0.299715 1.397527 0.501614 4 1 0 0.079196 1.054599 1.509683 5 1 0 0.225866 2.473076 0.397311 6 6 0 1.240325 -0.687030 -0.288612 7 1 0 1.839607 -1.229613 -1.017835 8 6 0 0.302519 -1.397058 0.501641 9 1 0 0.081140 -1.054520 1.509642 10 1 0 0.230686 -2.472731 0.397307 11 6 0 -1.436518 0.714080 -0.230448 12 1 0 -2.045271 1.235084 0.499854 13 1 0 -1.353044 1.232225 -1.179615 14 6 0 -1.435167 -0.716663 -0.230645 15 1 0 -2.042883 -1.239077 0.499492 16 1 0 -1.350459 -1.234416 -1.179903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088712 0.000000 3 C 1.417104 2.167844 0.000000 4 H 2.170811 3.083966 1.087397 0.000000 5 H 2.163002 2.477194 1.083115 1.808579 0.000000 6 C 1.376366 2.138897 2.419624 2.759594 3.389084 7 H 2.138897 2.462703 3.403213 3.834712 4.279802 8 C 2.419601 3.403182 2.794586 2.660196 3.872299 9 H 2.759598 3.834724 2.660156 2.109120 3.701643 10 H 3.389065 4.279778 3.872278 3.701673 4.945809 11 C 2.676195 3.406750 2.004375 2.332680 2.500334 12 H 3.421339 4.168492 2.350606 2.359172 2.588668 13 H 2.794077 3.194219 2.363360 3.052079 2.553305 14 C 3.021753 3.889595 2.831222 2.908506 3.650725 15 H 3.887189 4.844408 3.526960 3.284000 4.351752 16 H 3.346651 4.034255 3.532378 3.810168 4.326419 6 7 8 9 10 6 C 0.000000 7 H 1.088715 0.000000 8 C 1.417081 2.167830 0.000000 9 H 2.170824 3.083991 1.087385 0.000000 10 H 2.163003 2.477215 1.083106 1.808583 0.000000 11 C 3.021917 3.889848 2.831450 2.908461 3.650947 12 H 3.887331 4.844625 3.527080 3.283837 4.351826 13 H 3.347088 4.034829 3.532796 3.810275 4.326845 14 C 2.676285 3.406895 2.004678 2.332795 2.500633 15 H 3.421304 4.168464 2.350717 2.359224 2.588717 16 H 2.793957 3.194184 2.363552 3.052129 2.553631 11 12 13 14 15 11 C 0.000000 12 H 1.084143 0.000000 13 H 1.084602 1.816536 0.000000 14 C 1.430744 2.171444 2.169206 0.000000 15 H 2.171478 2.474162 3.066368 1.084129 0.000000 16 H 2.169219 3.066395 2.466643 1.084590 1.816546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371377 3.9732921 2.5036202 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3271439381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100372018367 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004994387 -0.012402340 -0.006881062 2 1 0.001586303 0.000716627 0.001897368 3 6 -0.046266592 -0.011468315 -0.011349519 4 1 0.003169501 0.001237429 0.001418283 5 1 -0.000732496 -0.000573320 -0.000532482 6 6 0.004966732 0.012415100 -0.006884726 7 1 0.001586559 -0.000712939 0.001896400 8 6 -0.046286344 0.011382964 -0.011351234 9 1 0.003172205 -0.001231121 0.001419542 10 1 -0.000735321 0.000572433 -0.000533428 11 6 0.041939794 0.021979992 0.017451912 12 1 -0.002369459 -0.000979539 -0.001337906 13 1 -0.002314452 -0.000967308 -0.000665061 14 6 0.041978371 -0.021907051 0.017454226 15 1 -0.002373027 0.000975920 -0.001337590 16 1 -0.002316160 0.000961468 -0.000664725 ------------------------------------------------------------------- Cartesian Forces: Max 0.046286344 RMS 0.014734044 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 = 0.000021082 at pt 28 Maximum DWI gradient std dev = 0.006500642 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 1.240680 0.684990 -0.291180 2 1 0 1.844466 1.236494 -1.009150 3 6 0 0.282248 1.393138 0.497133 4 1 0 0.092944 1.060032 1.515945 5 1 0 0.222348 2.470509 0.394808 6 6 0 1.242067 -0.682680 -0.291138 7 1 0 1.846995 -1.233001 -1.009057 8 6 0 0.285044 -1.392701 0.497160 9 1 0 0.094900 -1.059925 1.515909 10 1 0 0.227155 -2.470168 0.394799 11 6 0 -1.420571 0.722164 -0.223766 12 1 0 -2.055704 1.230662 0.494124 13 1 0 -1.362955 1.227838 -1.182563 14 6 0 -1.419206 -0.724719 -0.223963 15 1 0 -2.053331 -1.234672 0.493763 16 1 0 -1.360377 -1.230054 -1.182849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088206 0.000000 3 C 1.428812 2.175764 0.000000 4 H 2.173397 3.078160 1.088473 0.000000 5 H 2.166947 2.474906 1.083876 1.806416 0.000000 6 C 1.367671 2.135803 2.419017 2.760992 3.384221 7 H 2.135803 2.469496 3.407880 3.835404 4.280923 8 C 2.418991 3.407848 2.785840 2.662841 3.865074 9 H 2.760999 3.835420 2.662804 2.119958 3.706357 10 H 3.384202 4.280901 3.865054 3.706385 4.940680 11 C 2.662365 3.397326 1.967103 2.330553 2.477605 12 H 3.432289 4.179855 2.343593 2.385355 2.595497 13 H 2.805025 3.212117 2.356988 3.070789 2.558420 14 C 3.011111 3.887728 2.810737 2.915341 3.645142 15 H 3.892525 4.853682 3.515725 3.304091 4.349353 16 H 3.350816 4.047845 3.521604 3.826242 4.322984 6 7 8 9 10 6 C 0.000000 7 H 1.088209 0.000000 8 C 1.428788 2.175749 0.000000 9 H 2.173413 3.078189 1.088460 0.000000 10 H 2.166949 2.474930 1.083866 1.806423 0.000000 11 C 3.011274 3.887974 2.810963 2.915299 3.645355 12 H 3.892661 4.853890 3.515842 3.303927 4.349420 13 H 3.351247 4.048409 3.522016 3.826350 4.323398 14 C 2.662452 3.397469 1.967406 2.330673 2.477895 15 H 3.432261 4.179835 2.343712 2.385418 2.595547 16 H 2.804903 3.212078 2.357179 3.070842 2.558732 11 12 13 14 15 11 C 0.000000 12 H 1.085048 0.000000 13 H 1.085503 1.814163 0.000000 14 C 1.446884 2.178140 2.175904 0.000000 15 H 2.178174 2.465335 3.057882 1.085033 0.000000 16 H 2.175919 3.057915 2.457894 1.085490 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498119 4.0105618 2.5189787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4348163386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.915970847438E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.11D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 0.004818454 -0.011836346 -0.007525748 2 1 0.001976246 0.000929304 0.002428007 3 6 -0.054798069 -0.014294966 -0.014766623 4 1 0.003500749 0.001460329 0.001367079 5 1 -0.001003113 -0.000721759 -0.000701256 6 6 0.004792909 0.011849087 -0.007529045 7 1 0.001976968 -0.000924790 0.002427070 8 6 -0.054825169 0.014194874 -0.014769411 9 1 0.003504236 -0.001453382 0.001368562 10 1 -0.001006663 0.000720479 -0.000702430 11 6 0.050487935 0.024515444 0.021337407 12 1 -0.002526440 -0.001272495 -0.001560692 13 1 -0.002448608 -0.001255935 -0.000576919 14 6 0.050531993 -0.024428023 0.021341017 15 1 -0.002530827 0.001268598 -0.001560460 16 1 -0.002450601 0.001249583 -0.000576558 ------------------------------------------------------------------- Cartesian Forces: Max 0.054825169 RMS 0.017438117 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 = 0.004529561 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 1.242043 0.681572 -0.293483 2 1 0 1.852171 1.240199 -0.999623 3 6 0 0.264741 1.388464 0.492178 4 1 0 0.105649 1.065451 1.520826 5 1 0 0.218198 2.467702 0.391967 6 6 0 1.243422 -0.679259 -0.293441 7 1 0 1.854704 -1.236689 -0.999533 8 6 0 0.267528 -1.388059 0.492204 9 1 0 0.107619 -1.065319 1.520796 10 1 0 0.222991 -2.467367 0.391954 11 6 0 -1.404291 0.729722 -0.216837 12 1 0 -2.064864 1.225756 0.488467 13 1 0 -1.371635 1.222976 -1.184560 14 6 0 -1.402912 -0.732248 -0.217033 15 1 0 -2.062508 -1.229780 0.488107 16 1 0 -1.369064 -1.225215 -1.184845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087637 0.000000 3 C 1.439471 2.183434 0.000000 4 H 2.174964 3.071406 1.089846 0.000000 5 H 2.169875 2.472479 1.084880 1.803690 0.000000 6 C 1.360832 2.133913 2.418779 2.762264 3.379975 7 H 2.133914 2.476890 3.412420 3.835524 4.282166 8 C 2.418751 3.412386 2.776525 2.665329 3.857380 9 H 2.762274 3.835543 2.665295 2.130771 3.710623 10 H 3.379957 4.282144 3.857359 3.710650 4.935072 11 C 2.647881 3.387903 1.929330 2.326394 2.454321 12 H 3.441397 4.190200 2.335283 2.408856 2.600791 13 H 2.813973 3.229152 2.348736 3.086470 2.561709 14 C 3.000086 3.885687 2.789528 2.920211 3.638484 15 H 3.896691 4.861980 3.503042 3.321972 4.345370 16 H 3.353840 4.060656 3.508995 3.839608 4.317798 6 7 8 9 10 6 C 0.000000 7 H 1.087640 0.000000 8 C 1.439446 2.183419 0.000000 9 H 2.174982 3.071438 1.089832 0.000000 10 H 2.169879 2.472506 1.084868 1.803700 0.000000 11 C 3.000246 3.885927 2.789751 2.920174 3.638688 12 H 3.896821 4.862180 3.503155 3.321808 4.345429 13 H 3.354268 4.061213 3.509401 3.839719 4.318201 14 C 2.647967 3.388042 1.929630 2.326518 2.454601 15 H 3.441375 4.190187 2.335409 2.408930 2.600841 16 H 2.813850 3.229110 2.348924 3.086528 2.562006 11 12 13 14 15 11 C 0.000000 12 H 1.086214 0.000000 13 H 1.086671 1.810966 0.000000 14 C 1.461970 2.183962 2.181740 0.000000 15 H 2.183997 2.455537 3.048136 1.086198 0.000000 16 H 2.181756 3.048175 2.448193 1.086657 1.810982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642750 4.0505634 2.5349597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674458122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.817194309519E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-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 0.003929410 -0.010020717 -0.007430017 2 1 0.002220130 0.001087516 0.002844958 3 6 -0.059504269 -0.016391530 -0.017607561 4 1 0.003461404 0.001559282 0.001103329 5 1 -0.001283026 -0.000846275 -0.000863259 6 6 0.003908183 0.010032034 -0.007433006 7 1 0.002221246 -0.001082488 0.002844102 8 6 -0.059539002 0.016284433 -0.017611821 9 1 0.003465403 -0.001552476 0.001104881 10 1 -0.001287088 0.000844558 -0.000864565 11 6 0.055814130 0.024768090 0.023958466 12 1 -0.002355535 -0.001500024 -0.001639669 13 1 -0.002274624 -0.001481014 -0.000365397 14 6 0.055861094 -0.024672700 0.023964054 15 1 -0.002360462 0.001496496 -0.001639516 16 1 -0.002276996 0.001474815 -0.000364979 ------------------------------------------------------------------- Cartesian Forces: Max 0.059539002 RMS 0.018979145 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 = 0.000014000 at pt 45 Maximum DWI gradient std dev = 0.003303475 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # 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 1.243013 0.678945 -0.295562 2 1 0 1.860089 1.244163 -0.989352 3 6 0 0.247247 1.383534 0.486758 4 1 0 0.117096 1.070766 1.524302 5 1 0 0.213334 2.464663 0.388743 6 6 0 1.244387 -0.676628 -0.295522 7 1 0 1.862626 -1.240635 -0.989265 8 6 0 0.250022 -1.383160 0.486782 9 1 0 0.119079 -1.070613 1.524278 10 1 0 0.218113 -2.464334 0.388725 11 6 0 -1.387728 0.736720 -0.209678 12 1 0 -2.072554 1.220439 0.483029 13 1 0 -1.378895 1.217704 -1.185594 14 6 0 -1.386335 -0.739219 -0.209871 15 1 0 -2.070216 -1.224474 0.482669 16 1 0 -1.376333 -1.219963 -1.185877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087013 0.000000 3 C 1.449146 2.190796 0.000000 4 H 2.175574 3.063748 1.091449 0.000000 5 H 2.171935 2.469933 1.086092 1.800473 0.000000 6 C 1.355574 2.133056 2.418785 2.763319 3.376240 7 H 2.133057 2.484799 3.416776 3.835033 4.283492 8 C 2.418754 3.416740 2.766696 2.667560 3.849247 9 H 2.763331 3.835054 2.667529 2.141380 3.714364 10 H 3.376222 4.283472 3.849227 3.714388 4.928999 11 C 2.632777 3.378417 1.891172 2.320079 2.430492 12 H 3.448537 4.199304 2.325530 2.429243 2.604279 13 H 2.820784 3.245032 2.338503 3.098890 2.562936 14 C 2.988646 3.883383 2.767663 2.922962 3.630721 15 H 3.899505 4.869118 3.488891 3.337284 4.339719 16 H 3.355516 4.072464 3.494555 3.850045 4.310793 6 7 8 9 10 6 C 0.000000 7 H 1.087016 0.000000 8 C 1.449120 2.190781 0.000000 9 H 2.175595 3.063783 1.091435 0.000000 10 H 2.171940 2.469964 1.086080 1.800485 0.000000 11 C 2.988805 3.883618 2.767883 2.922931 3.630917 12 H 3.899629 4.869310 3.488998 3.337121 4.339769 13 H 3.355940 4.073013 3.494955 3.850159 4.311185 14 C 2.632860 3.378553 1.891468 2.320208 2.430759 15 H 3.448523 4.199298 2.325662 2.429328 2.604328 16 H 2.820659 3.244987 2.338686 3.098952 2.563218 11 12 13 14 15 11 C 0.000000 12 H 1.087573 0.000000 13 H 1.088042 1.807062 0.000000 14 C 1.475940 2.188896 2.186695 0.000000 15 H 2.188931 2.444914 3.037311 1.087556 0.000000 16 H 2.186711 3.037356 2.437668 1.088027 1.807081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807072 4.0933947 2.5516295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7267580676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712751126633E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 0.002722691 -0.007921270 -0.006934867 2 1 0.002348137 0.001194949 0.003165358 3 6 -0.061452978 -0.017773026 -0.019819255 4 1 0.003186009 0.001569263 0.000745787 5 1 -0.001546497 -0.000938289 -0.001012114 6 6 0.002705966 0.007930513 -0.006937556 7 1 0.002349561 -0.001189666 0.003164607 8 6 -0.061495178 0.017664516 -0.019825379 9 1 0.003190260 -0.001563081 0.000747254 10 1 -0.001550894 0.000936173 -0.001013483 11 6 0.058662298 0.023662201 0.025569055 12 1 -0.001993311 -0.001656818 -0.001605272 13 1 -0.001917844 -0.001639409 -0.000108252 14 6 0.058710813 -0.023563787 0.025577027 15 1 -0.001998491 0.001653982 -0.001605158 16 1 -0.001920541 0.001633748 -0.000107752 ------------------------------------------------------------------- Cartesian Forces: Max 0.061495178 RMS 0.019695620 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 = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475454 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56760 # 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 1.243607 0.676951 -0.297432 2 1 0 1.868146 1.248344 -0.978327 3 6 0 0.229814 1.378395 0.480899 4 1 0 0.127167 1.075927 1.526430 5 1 0 0.207727 2.461421 0.385102 6 6 0 1.244977 -0.674633 -0.297392 7 1 0 1.870688 -1.244798 -0.978242 8 6 0 0.232577 -1.378052 0.480921 9 1 0 0.129164 -1.075754 1.526410 10 1 0 0.212490 -2.461100 0.385079 11 6 0 -1.370938 0.743163 -0.202310 12 1 0 -2.078694 1.214788 0.477934 13 1 0 -1.384651 1.212083 -1.185713 14 6 0 -1.369532 -0.745633 -0.202500 15 1 0 -2.076373 -1.218832 0.477574 16 1 0 -1.382098 -1.214360 -1.185994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086349 0.000000 3 C 1.457943 2.197813 0.000000 4 H 2.175338 3.055248 1.093233 0.000000 5 H 2.173300 2.467283 1.087479 1.796862 0.000000 6 C 1.351585 2.133038 2.418928 2.764107 3.372910 7 H 2.133039 2.493144 3.420921 3.833929 4.284882 8 C 2.418895 3.420883 2.756448 2.669497 3.840749 9 H 2.764120 3.833953 2.669471 2.151682 3.717575 10 H 3.372891 4.284862 3.840730 3.717596 4.922524 11 C 2.617113 3.368839 1.852755 2.311621 2.406169 12 H 3.453715 4.207061 2.314300 2.446313 2.605845 13 H 2.825447 3.259603 2.326317 3.108030 2.562025 14 C 2.976786 3.880774 2.745257 2.923592 3.621908 15 H 3.900885 4.875022 3.473341 3.349867 4.332428 16 H 3.355731 4.083151 3.478386 3.857530 4.302005 6 7 8 9 10 6 C 0.000000 7 H 1.086352 0.000000 8 C 1.457917 2.197799 0.000000 9 H 2.175360 3.055285 1.093218 0.000000 10 H 2.173307 2.467318 1.087466 1.796876 0.000000 11 C 2.976944 3.881005 2.745472 2.923566 3.622095 12 H 3.901004 4.875206 3.473442 3.349705 4.332471 13 H 3.356151 4.083692 3.478777 3.857647 4.302385 14 C 2.617193 3.368971 1.853043 2.311753 2.406422 15 H 3.453707 4.207062 2.314435 2.446410 2.605893 16 H 2.825321 3.259556 2.326494 3.108096 2.562293 11 12 13 14 15 11 C 0.000000 12 H 1.089073 0.000000 13 H 1.089566 1.802615 0.000000 14 C 1.488797 2.192979 2.190796 0.000000 15 H 2.193013 2.433622 3.025616 1.089056 0.000000 16 H 2.190811 3.025667 2.426444 1.089551 1.802636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991462 4.1390117 2.5689877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9129235735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606437040067E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001444442 -0.006008556 -0.006253155 2 1 0.002387553 0.001256935 0.003404170 3 6 -0.061335388 -0.018456929 -0.021369385 4 1 0.002777560 0.001521437 0.000370953 5 1 -0.001772505 -0.000992638 -0.001143230 6 6 0.001431514 0.006015543 -0.006255582 7 1 0.002389170 -0.001251589 0.003403553 8 6 -0.061384585 0.018351212 -0.021377715 9 1 0.002781826 -0.001516120 0.000372223 10 1 -0.001777096 0.000990190 -0.001144634 11 6 0.059523201 0.021791770 0.026334521 12 1 -0.001541131 -0.001746318 -0.001487643 13 1 -0.001474021 -0.001736384 0.000143867 14 6 0.059572697 -0.021694306 0.026345109 15 1 -0.001546300 0.001744298 -0.001487550 16 1 -0.001476938 0.001731455 0.000144498 ------------------------------------------------------------------- Cartesian Forces: Max 0.061384585 RMS 0.019788201 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= -0.0038868347 Current lowest Hessian eigenvalue = 0.0003127224 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 = 0.001966976 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82887 # 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 1.243846 0.675445 -0.299111 2 1 0 1.876302 1.252713 -0.966505 3 6 0 0.212484 1.373103 0.474633 4 1 0 0.135830 1.080923 1.527310 5 1 0 0.201380 2.458024 0.381012 6 6 0 1.245212 -0.673125 -0.299072 7 1 0 1.878850 -1.249149 -0.966422 8 6 0 0.215232 -1.372789 0.474653 9 1 0 0.137842 -1.080733 1.527295 10 1 0 0.206127 -2.457711 0.380984 11 6 0 -1.353981 0.749068 -0.194757 12 1 0 -2.083287 1.208870 0.473277 13 1 0 -1.388901 1.206158 -1.185004 14 6 0 -1.352560 -0.751511 -0.194944 15 1 0 -2.080984 -1.212920 0.472918 16 1 0 -1.386358 -1.208451 -1.185283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085658 0.000000 3 C 1.465985 2.204464 0.000000 4 H 2.174380 3.045960 1.095160 0.000000 5 H 2.174141 2.464536 1.089010 1.792960 0.000000 6 C 1.348571 2.133680 2.419131 2.764613 3.369895 7 H 2.133682 2.501863 3.424853 3.832239 4.286329 8 C 2.419095 3.424814 2.745893 2.671159 3.831982 9 H 2.764628 3.832264 2.671138 2.161656 3.720323 10 H 3.369875 4.286310 3.831964 3.720340 4.915737 11 C 2.600964 3.359164 1.814198 2.301126 2.381425 12 H 3.457013 4.213460 2.301639 2.460049 2.605494 13 H 2.828041 3.272836 2.312293 3.114023 2.559016 14 C 2.964520 3.877856 2.722440 2.922204 3.612142 15 H 3.900826 4.879692 3.456517 3.359721 4.323593 16 H 3.354450 4.092693 3.460641 3.862182 4.291530 6 7 8 9 10 6 C 0.000000 7 H 1.085660 0.000000 8 C 1.465960 2.204452 0.000000 9 H 2.174403 3.045997 1.095144 0.000000 10 H 2.174148 2.464575 1.088996 1.792975 0.000000 11 C 2.964678 3.878084 2.722648 2.922186 3.612319 12 H 3.900940 4.879869 3.456611 3.359561 4.323628 13 H 3.354867 4.093227 3.461022 3.862303 4.291896 14 C 2.601039 3.359290 1.814474 2.301259 2.381663 15 H 3.457011 4.213466 2.301775 2.460157 2.605539 16 H 2.827915 3.272787 2.312463 3.114093 2.559268 11 12 13 14 15 11 C 0.000000 12 H 1.090677 0.000000 13 H 1.091211 1.797798 0.000000 14 C 1.500580 2.196264 2.194085 0.000000 15 H 2.196297 2.421792 3.013242 1.090660 0.000000 16 H 2.194099 3.013300 2.414611 1.091196 1.797820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195290 4.1872922 2.5869886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1251230052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501202813162E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000229721 -0.004438480 -0.005497269 2 1 0.002358923 0.001278483 0.003570144 3 6 -0.059525057 -0.018455804 -0.022231510 4 1 0.002308467 0.001440112 0.000024510 5 1 -0.001945508 -0.001006168 -0.001253617 6 6 0.000219543 0.004443319 -0.005499456 7 1 0.002360629 -0.001273239 0.003569669 8 6 -0.059580499 0.018356248 -0.022242295 9 1 0.002312547 -0.001435759 0.000025486 10 1 -0.001950163 0.001003507 -0.001255029 11 6 0.058663736 0.019479969 0.026338911 12 1 -0.001068247 -0.001774854 -0.001312281 13 1 -0.001010922 -0.001779496 0.000360978 14 6 0.058713929 -0.019386794 0.026352167 15 1 -0.001073179 0.001773616 -0.001312172 16 1 -0.001013921 0.001775339 0.000361765 ------------------------------------------------------------------- Cartesian Forces: Max 0.059580499 RMS 0.019354138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660431 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # 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 1.243750 0.674303 -0.300621 2 1 0 1.884558 1.257254 -0.953803 3 6 0 0.195294 1.367719 0.467992 4 1 0 0.143120 1.085785 1.527065 5 1 0 0.194306 2.454525 0.376426 6 6 0 1.245113 -0.671981 -0.300583 7 1 0 1.887112 -1.253672 -0.953721 8 6 0 0.198024 -1.367434 0.468008 9 1 0 0.145145 -1.085582 1.527053 10 1 0 0.199037 -2.454222 0.376393 11 6 0 -1.336906 0.754457 -0.187039 12 1 0 -2.086397 1.202728 0.469130 13 1 0 -1.391703 1.199947 -1.183572 14 6 0 -1.335470 -0.756874 -0.187222 15 1 0 -2.084110 -1.206782 0.468772 16 1 0 -1.389170 -1.202253 -1.183848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084949 0.000000 3 C 1.473382 2.210728 0.000000 4 H 2.172819 3.035904 1.097199 0.000000 5 H 2.174607 2.461690 1.090657 1.788866 0.000000 6 C 1.346284 2.134838 2.419340 2.764856 3.367132 7 H 2.134840 2.510927 3.428587 3.829996 4.287844 8 C 2.419302 3.428546 2.735154 2.672621 3.823058 9 H 2.764872 3.830024 2.672604 2.171369 3.722730 10 H 3.367111 4.287826 3.823041 3.722744 4.908749 11 C 2.584398 3.349412 1.775610 2.288757 2.356339 12 H 3.458558 4.218553 2.287648 2.470556 2.603304 13 H 2.828695 3.284808 2.296600 3.117093 2.554013 14 C 2.951864 3.874653 2.699340 2.918973 3.601527 15 H 3.899371 4.883187 3.438566 3.366957 4.313337 16 H 3.351689 4.101145 3.441491 3.864205 4.279471 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 1.473357 2.210718 0.000000 9 H 2.172843 3.035942 1.097184 0.000000 10 H 2.174616 2.461732 1.090643 1.788882 0.000000 11 C 2.952023 3.874878 2.699540 2.918961 3.601694 12 H 3.899481 4.883358 3.438650 3.366800 4.313362 13 H 3.352101 4.101671 3.441859 3.864328 4.279824 14 C 2.584467 3.349533 1.775870 2.288888 2.356558 15 H 3.458561 4.218565 2.287782 2.470673 2.603344 16 H 2.828567 3.284757 2.296758 3.117165 2.554248 11 12 13 14 15 11 C 0.000000 12 H 1.092356 0.000000 13 H 1.092951 1.792772 0.000000 14 C 1.511332 2.198802 2.196593 0.000000 15 H 2.198831 2.409511 3.000335 1.092340 0.000000 16 H 2.196605 3.000400 2.402201 1.092937 1.792795 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417380 4.2380889 2.6055606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3620600169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399635529171E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847107 -0.003216065 -0.004720394 2 1 0.002276704 0.001262989 0.003666034 3 6 -0.056184472 -0.017766902 -0.022371584 4 1 0.001828903 0.001343630 -0.000267005 5 1 -0.002053924 -0.000976608 -0.001341176 6 6 -0.000855571 0.003219019 -0.004722381 7 1 0.002278386 -0.001257980 0.003665710 8 6 -0.056245000 0.017676422 -0.022384921 9 1 0.001832637 -0.001340227 -0.000266383 10 1 -0.002058520 0.000973860 -0.001342575 11 6 0.056189392 0.016882163 0.025607249 12 1 -0.000621193 -0.001748742 -0.001099602 13 1 -0.000575742 -0.001775484 0.000526243 14 6 0.056239898 -0.016796283 0.025623028 15 1 -0.000625698 0.001748164 -0.001099447 16 1 -0.000578693 0.001772043 0.000527203 ------------------------------------------------------------------- Cartesian Forces: Max 0.056245000 RMS 0.018426572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488789 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35143 # 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 1.243334 0.673427 -0.301982 2 1 0 1.892964 1.261971 -0.940064 3 6 0 0.178279 1.362314 0.460996 4 1 0 0.149116 1.090599 1.525816 5 1 0 0.186505 2.450989 0.371260 6 6 0 1.244695 -0.671105 -0.301944 7 1 0 1.895524 -1.258370 -0.939983 8 6 0 0.180990 -1.362055 0.461008 9 1 0 0.151155 -1.090385 1.525805 10 1 0 0.191219 -2.450697 0.371222 11 6 0 -1.319760 0.759341 -0.179169 12 1 0 -2.088114 1.196377 0.465549 13 1 0 -1.393153 1.193425 -1.181523 14 6 0 -1.318308 -0.761732 -0.179346 15 1 0 -2.085843 -1.200431 0.465192 16 1 0 -1.390631 -1.195743 -1.181795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084228 0.000000 3 C 1.480218 2.216570 0.000000 4 H 2.170758 3.025051 1.099327 0.000000 5 H 2.174827 2.458726 1.092399 1.784673 0.000000 6 C 1.344532 2.136406 2.419527 2.764887 3.364586 7 H 2.136407 2.520342 3.432151 3.827240 4.289458 8 C 2.419487 3.432108 2.724370 2.674013 3.814104 9 H 2.764904 3.827268 2.674001 2.180985 3.724991 10 H 3.364565 4.289441 3.814089 3.725001 4.901688 11 C 2.567473 3.339639 1.737097 2.274709 2.330982 12 H 3.458486 4.222443 2.272463 2.478013 2.599391 13 H 2.827553 3.295689 2.279428 3.117507 2.547140 14 C 2.938832 3.871218 2.676076 2.914111 3.590155 15 H 3.896578 4.885598 3.419638 3.371763 4.301774 16 H 3.347483 4.108623 3.421096 3.863850 4.265911 6 7 8 9 10 6 C 0.000000 7 H 1.084229 0.000000 8 C 1.480195 2.216564 0.000000 9 H 2.170782 3.025088 1.099313 0.000000 10 H 2.174836 2.458771 1.092386 1.784689 0.000000 11 C 2.938993 3.871440 2.676266 2.914106 3.590311 12 H 3.896684 4.885762 3.419711 3.371608 4.301790 13 H 3.347891 4.109141 3.421449 3.863974 4.266248 14 C 2.567534 3.339751 1.737335 2.274835 2.331179 15 H 3.458492 4.222458 2.272590 2.478138 2.599423 16 H 2.827424 3.295635 2.279573 3.117580 2.547356 11 12 13 14 15 11 C 0.000000 12 H 1.094088 0.000000 13 H 1.094773 1.787687 0.000000 14 C 1.521075 2.200609 2.198318 0.000000 15 H 2.200635 2.396809 2.986978 1.094073 0.000000 16 H 2.198326 2.987049 2.389169 1.094760 1.787710 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656309 4.2912617 2.6246155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6222835871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304254146477E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001739104 -0.002288624 -0.003942623 2 1 0.002150517 0.001211475 0.003688834 3 6 -0.051340911 -0.016367378 -0.021741729 4 1 0.001374004 0.001245788 -0.000488389 5 1 -0.002088223 -0.000901738 -0.001404142 6 6 -0.001746751 0.002290052 -0.003944458 7 1 0.002152052 -0.001206811 0.003688663 8 6 -0.051404735 0.016288614 -0.021757448 9 1 0.001377270 -0.001243248 -0.000488145 10 1 -0.002092630 0.000899033 -0.001405508 11 6 0.052091004 0.014058397 0.024122714 12 1 -0.000231766 -0.001672451 -0.000865383 13 1 -0.000201607 -0.001728504 0.000630524 14 6 0.052140979 -0.013982617 0.024140600 15 1 -0.000235700 0.001672353 -0.000865166 16 1 -0.000204402 0.001725659 0.000631657 ------------------------------------------------------------------- Cartesian Forces: Max 0.052140979 RMS 0.016999009 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61271 # 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 1.242603 0.672744 -0.303209 2 1 0 1.901636 1.266888 -0.925017 3 6 0 0.161483 1.356973 0.453650 4 1 0 0.153933 1.095517 1.523668 5 1 0 0.177941 2.447496 0.365363 6 6 0 1.243961 -0.670422 -0.303172 7 1 0 1.904202 -1.263269 -0.924937 8 6 0 0.164172 -1.356739 0.453656 9 1 0 0.155984 -1.095293 1.523658 10 1 0 0.182638 -2.447214 0.365320 11 6 0 -1.302587 0.763707 -0.171151 12 1 0 -2.088541 1.189793 0.462589 13 1 0 -1.393369 1.186521 -1.178956 14 6 0 -1.301119 -0.766073 -0.171322 15 1 0 -2.086285 -1.193848 0.462233 16 1 0 -1.390858 -1.188850 -1.179223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083502 0.000000 3 C 1.486547 2.221930 0.000000 4 H 2.168275 3.013286 1.101524 0.000000 5 H 2.174911 2.455615 1.094215 1.780476 0.000000 6 C 1.343167 2.138317 2.419683 2.764786 3.362254 7 H 2.138319 2.530158 3.435584 3.824001 4.291227 8 C 2.419640 3.435540 2.713713 2.675554 3.805284 9 H 2.764804 3.824031 2.675548 2.190811 3.727397 10 H 3.362231 4.291209 3.805271 3.727404 4.894713 11 C 2.550236 3.329948 1.698777 2.259195 2.305420 12 H 3.456921 4.225271 2.256244 2.482633 2.593880 13 H 2.824755 3.305752 2.260978 3.115542 2.538502 14 C 2.925424 3.867638 2.652757 2.907866 3.578083 15 H 3.892501 4.887044 3.399885 3.374376 4.288996 16 H 3.341863 4.115311 3.399595 3.861390 4.250869 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 C 1.486527 2.221928 0.000000 9 H 2.168298 3.013321 1.101511 0.000000 10 H 2.174920 2.455662 1.094203 1.780491 0.000000 11 C 2.925587 3.867858 2.652933 2.907867 3.578227 12 H 3.892603 4.887202 3.399944 3.374223 4.289002 13 H 3.342266 4.115820 3.399930 3.861514 4.251190 14 C 2.550287 3.330048 1.698987 2.259312 2.305591 15 H 3.456929 4.225287 2.256361 2.482762 2.593903 16 H 2.824624 3.305695 2.261105 3.115612 2.538697 11 12 13 14 15 11 C 0.000000 12 H 1.095856 0.000000 13 H 1.096669 1.782679 0.000000 14 C 1.529781 2.201656 2.199196 0.000000 15 H 2.201676 2.383642 2.973178 1.095842 0.000000 16 H 2.199199 2.973256 2.375372 1.096657 1.782701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910531 4.3466973 2.6440467 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9043461929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217687567428E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002405359 -0.001589649 -0.003164365 2 1 0.001985705 0.001121512 0.003628876 3 6 -0.044937605 -0.014214695 -0.020279825 4 1 0.000969029 0.001157226 -0.000630499 5 1 -0.002038759 -0.000779010 -0.001440527 6 6 -0.002412932 0.001590004 -0.003166111 7 1 0.001986969 -0.001117299 0.003628848 8 6 -0.045001952 0.014150011 -0.020297335 9 1 0.000971756 -0.001155413 -0.000630623 10 1 -0.002042828 0.000776481 -0.001441830 11 6 0.046277548 0.011021243 0.021838940 12 1 0.000077284 -0.001547242 -0.000621686 13 1 0.000087191 -0.001638606 0.000669079 14 6 0.046325296 -0.010958167 0.021858101 15 1 0.000074020 0.001547405 -0.000621393 16 1 0.000084637 0.001636200 0.000670349 ------------------------------------------------------------------- Cartesian Forces: Max 0.046325296 RMS 0.015040456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509089 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87400 # 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 1.241541 0.672202 -0.304308 2 1 0 1.910808 1.272055 -0.908186 3 6 0 0.144976 1.351825 0.445928 4 1 0 0.157719 1.100818 1.520700 5 1 0 0.168512 2.444161 0.358446 6 6 0 1.242896 -0.669880 -0.304272 7 1 0 1.913380 -1.268417 -0.908106 8 6 0 0.147639 -1.351614 0.445926 9 1 0 0.159782 -1.100588 1.520688 10 1 0 0.173190 -2.443890 0.358397 11 6 0 -1.285447 0.767493 -0.162974 12 1 0 -2.087777 1.182909 0.460334 13 1 0 -1.392479 1.179091 -1.175958 14 6 0 -1.283960 -0.769837 -0.163138 15 1 0 -2.085535 -1.186963 0.459979 16 1 0 -1.389979 -1.181430 -1.176219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082779 0.000000 3 C 1.492380 2.226690 0.000000 4 H 2.165418 3.000354 1.103767 0.000000 5 H 2.174965 2.452302 1.096086 1.776378 0.000000 6 C 1.342082 2.140544 2.419818 2.764688 3.360170 7 H 2.140547 2.540473 3.438943 3.820303 4.293245 8 C 2.419774 3.438899 2.703440 2.677623 3.796840 9 H 2.764706 3.820335 2.677622 2.201407 3.730432 10 H 3.360146 4.293227 3.796829 3.730435 4.888054 11 C 2.532731 3.320538 1.660818 2.242453 2.279714 12 H 3.453963 4.227231 2.239180 2.484627 2.586886 13 H 2.820420 3.315426 2.241454 3.111463 2.528140 14 C 2.911625 3.864060 2.629499 2.900534 3.565320 15 H 3.887167 4.887679 3.379471 3.375095 4.275056 16 H 3.334828 4.121484 3.377103 3.857123 4.234265 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492363 2.226693 0.000000 9 H 2.165439 3.000386 1.103756 0.000000 10 H 2.174975 2.452351 1.096076 1.776391 0.000000 11 C 2.911790 3.864278 2.629659 2.900540 3.565450 12 H 3.887265 4.887830 3.379512 3.374941 4.275048 13 H 3.335225 4.121983 3.377415 3.857246 4.234567 14 C 2.532768 3.320624 1.660993 2.242556 2.279855 15 H 3.453970 4.227246 2.239280 2.484756 2.586895 16 H 2.820285 3.315363 2.241559 3.111528 2.528310 11 12 13 14 15 11 C 0.000000 12 H 1.097642 0.000000 13 H 1.098638 1.777893 0.000000 14 C 1.537330 2.201830 2.199068 0.000000 15 H 2.201842 2.369873 2.958856 1.097630 0.000000 16 H 2.199066 2.958940 2.360522 1.098628 1.777912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178256 4.4043134 2.6637039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2067194760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142773399004E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-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=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002793624 -0.001056229 -0.002371066 2 1 0.001782921 0.000985453 0.003466689 3 6 -0.036879772 -0.011253708 -0.017914795 4 1 0.000633121 0.001086664 -0.000687420 5 1 -0.001893040 -0.000605736 -0.001447345 6 6 -0.002801662 0.001056065 -0.002372799 7 1 0.001783773 -0.000981791 0.003466782 8 6 -0.036940417 0.011205072 -0.017932871 9 1 0.000635292 -0.001085406 -0.000687855 10 1 -0.001896582 0.000603503 -0.001448539 11 6 0.038607344 0.007776833 0.018692388 12 1 0.000288122 -0.001369530 -0.000378068 13 1 0.000270659 -0.001499749 0.000639939 14 6 0.038649888 -0.007728775 0.018711389 15 1 0.000285579 0.001369721 -0.000377702 16 1 0.000268398 0.001497612 0.000641273 ------------------------------------------------------------------- Cartesian Forces: Max 0.038649888 RMS 0.012509045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813875 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13527 # 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 1.240109 0.671762 -0.305263 2 1 0 1.920955 1.277549 -0.888667 3 6 0 0.128892 1.347113 0.437740 4 1 0 0.160675 1.107073 1.516935 5 1 0 0.157991 2.441193 0.349898 6 6 0 1.241459 -0.669439 -0.305227 7 1 0 1.923531 -1.273890 -0.888586 8 6 0 0.131527 -1.346922 0.437729 9 1 0 0.162749 -1.106836 1.516921 10 1 0 0.162650 -2.440934 0.349842 11 6 0 -1.268452 0.770547 -0.154603 12 1 0 -2.085900 1.175593 0.458954 13 1 0 -1.390647 1.170865 -1.172599 14 6 0 -1.266945 -0.772871 -0.154757 15 1 0 -2.083671 -1.179647 0.458602 16 1 0 -1.388159 -1.173217 -1.172852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 C 1.497650 2.230625 0.000000 4 H 2.162193 2.985728 1.106025 0.000000 5 H 2.175109 2.448704 1.097986 1.772529 0.000000 6 C 1.341202 2.143100 2.419978 2.764845 3.358441 7 H 2.143103 2.551440 3.442314 3.816173 4.295674 8 C 2.419933 3.442271 2.694037 2.680975 3.789225 9 H 2.764864 3.816207 2.680979 2.213910 3.735033 10 H 3.358415 4.295655 3.789217 3.735032 4.882129 11 C 2.515022 3.311830 1.623536 2.224791 2.253956 12 H 3.449668 4.228637 2.221525 2.484174 2.578504 13 H 2.814649 3.325463 2.221093 3.105522 2.515951 14 C 2.897402 3.860771 2.606482 2.892550 3.551806 15 H 3.880556 4.887737 3.358629 3.374352 4.259970 16 H 3.326327 4.127621 3.353732 3.851437 4.215840 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497638 2.230633 0.000000 9 H 2.162212 2.985754 1.106016 0.000000 10 H 2.175118 2.448754 1.097977 1.772538 0.000000 11 C 2.897568 3.860985 2.606621 2.892559 3.551918 12 H 3.880650 4.887880 3.358648 3.374196 4.259947 13 H 3.326716 4.128107 3.354016 3.851556 4.216118 14 C 2.515042 3.311897 1.623669 2.224875 2.254063 15 H 3.449673 4.228648 2.221603 2.484299 2.578494 16 H 2.814509 3.325392 2.221169 3.105576 2.516091 11 12 13 14 15 11 C 0.000000 12 H 1.099426 0.000000 13 H 1.100683 1.773518 0.000000 14 C 1.543418 2.200873 2.197593 0.000000 15 H 2.200877 2.355241 2.943809 1.099417 0.000000 16 H 2.197585 2.943899 2.344084 1.100676 1.773533 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456573 4.4640182 2.6832979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5270440192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.825528992453E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002816288 -0.000633462 -0.001530318 2 1 0.001534917 0.000786464 0.003165171 3 6 -0.027111024 -0.007441268 -0.014586154 4 1 0.000381892 0.001041943 -0.000655601 5 1 -0.001631514 -0.000380686 -0.001419063 6 6 -0.002825060 0.000633481 -0.001532140 7 1 0.001535202 -0.000783449 0.003165327 8 6 -0.027161767 0.007409880 -0.014602678 9 1 0.000383568 -0.001041043 -0.000656228 10 1 -0.001634276 0.000378857 -0.001420071 11 6 0.028944471 0.004386795 0.014625927 12 1 0.000384951 -0.001128329 -0.000143571 13 1 0.000328283 -0.001296062 0.000544379 14 6 0.028977196 -0.004355503 0.014642532 15 1 0.000383112 0.001128335 -0.000143150 16 1 0.000326336 0.001294048 0.000545638 ------------------------------------------------------------------- Cartesian Forces: Max 0.028977196 RMS 0.009376883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002626724 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39649 # 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 1.238232 0.671402 -0.305967 2 1 0 1.933188 1.283417 -0.864556 3 6 0 0.113589 1.343441 0.428833 4 1 0 0.163156 1.115724 1.512284 5 1 0 0.145916 2.439093 0.338182 6 6 0 1.239576 -0.669079 -0.305933 7 1 0 1.935763 -1.279735 -0.864474 8 6 0 0.116193 -1.343267 0.428812 9 1 0 0.165242 -1.115480 1.512266 10 1 0 0.150557 -2.438848 0.338119 11 6 0 -1.251934 0.772504 -0.145948 12 1 0 -2.082961 1.167632 0.458907 13 1 0 -1.388212 1.161346 -1.168904 14 6 0 -1.250410 -0.774812 -0.146093 15 1 0 -2.080744 -1.171689 0.458558 16 1 0 -1.385739 -1.163714 -1.169147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081456 0.000000 3 C 1.502129 2.233248 0.000000 4 H 2.158529 2.968249 1.108232 0.000000 5 H 2.175504 2.444689 1.099871 1.769215 0.000000 6 C 1.340481 2.146019 2.420324 2.765884 3.357337 7 H 2.146023 2.563154 3.445870 3.811738 4.298793 8 C 2.420281 3.445829 2.686709 2.687518 3.783562 9 H 2.765904 3.811774 2.687525 2.231205 3.743506 10 H 3.357311 4.298774 3.783557 3.743502 4.877943 11 C 2.497350 3.304910 1.587765 2.206812 2.228428 12 H 3.444068 4.230179 2.203780 2.481399 2.568868 13 H 2.807653 3.337548 2.200302 3.097999 2.501499 14 C 2.882782 3.858470 2.584188 2.884876 3.537434 15 H 3.872607 4.887722 3.337943 3.373083 4.243849 16 H 3.316316 4.134791 3.329768 3.845126 4.195024 6 7 8 9 10 6 C 0.000000 7 H 1.081456 0.000000 8 C 1.502121 2.233262 0.000000 9 H 2.158544 2.968268 1.108226 0.000000 10 H 2.175511 2.444736 1.099865 1.769220 0.000000 11 C 2.882946 3.858676 2.584300 2.884883 3.537524 12 H 3.872692 4.887852 3.337933 3.372920 4.243806 13 H 3.316692 4.135259 3.330017 3.845234 4.195273 14 C 2.497350 3.304953 1.587847 2.206871 2.228493 15 H 3.444066 4.230180 2.203828 2.481515 2.568833 16 H 2.807505 3.337464 2.200344 3.098039 2.501603 11 12 13 14 15 11 C 0.000000 12 H 1.101173 0.000000 13 H 1.102818 1.769882 0.000000 14 C 1.547317 2.198239 2.194046 0.000000 15 H 2.198235 2.339322 2.927675 1.101167 0.000000 16 H 2.194032 2.927773 2.325061 1.102814 1.769893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736948 4.5253769 2.7019806 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8580475245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400021677035E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002298404 -0.000274044 -0.000578063 2 1 0.001214142 0.000489162 0.002650242 3 6 -0.015846122 -0.002844286 -0.010321231 4 1 0.000227312 0.001029560 -0.000537769 5 1 -0.001220452 -0.000111830 -0.001343323 6 6 -0.002307672 0.000275194 -0.000580102 7 1 0.001213695 -0.000486909 0.002650343 8 6 -0.015878724 0.002829785 -0.010333044 9 1 0.000228667 -0.001028812 -0.000538390 10 1 -0.001222090 0.000110500 -0.001344011 11 6 0.017351924 0.001130161 0.009669828 12 1 0.000353118 -0.000801216 0.000069283 13 1 0.000232738 -0.000993840 0.000392298 14 6 0.017368890 -0.001116225 0.009680966 15 1 0.000351887 0.000800913 0.000069711 16 1 0.000231091 0.000991886 0.000393260 ------------------------------------------------------------------- Cartesian Forces: Max 0.017368890 RMS 0.005714380 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005017818 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65743 # 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 1.235997 0.671132 -0.305783 2 1 0 1.950561 1.289022 -0.831654 3 6 0 0.100527 1.343006 0.418417 4 1 0 0.166100 1.131840 1.506315 5 1 0 0.131751 2.439626 0.318203 6 6 0 1.237329 -0.668806 -0.305751 7 1 0 1.953126 -1.285307 -0.831572 8 6 0 0.103104 -1.342840 0.418385 9 1 0 0.168206 -1.131584 1.506290 10 1 0 0.136378 -2.439395 0.318133 11 6 0 -1.237580 0.772493 -0.136898 12 1 0 -2.079087 1.159057 0.461832 13 1 0 -1.386831 1.149854 -1.164682 14 6 0 -1.236044 -0.774794 -0.137033 15 1 0 -2.076885 -1.163121 0.461489 16 1 0 -1.384380 -1.152251 -1.164915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 C 1.505049 2.233432 0.000000 4 H 2.154212 2.945353 1.110141 0.000000 5 H 2.176302 2.440109 1.101633 1.767228 0.000000 6 C 1.339939 2.149038 2.421596 2.770098 3.357674 7 H 2.149042 2.574330 3.450018 3.808120 4.302851 8 C 2.421559 3.449984 2.685847 2.703997 3.783902 9 H 2.770120 3.808162 2.704005 2.263425 3.763831 10 H 3.357650 4.302832 3.783900 3.763825 4.879024 11 C 2.481407 3.303593 1.557045 2.190798 2.204885 12 H 3.437599 4.234154 2.187793 2.476399 2.558963 13 H 2.801091 3.356853 2.180767 3.089684 2.483657 14 C 2.868827 3.859571 2.565156 2.881294 3.522868 15 H 3.863726 4.889330 3.320188 3.374832 4.228285 16 H 3.305935 4.146409 3.307294 3.841422 4.171315 6 7 8 9 10 6 C 0.000000 7 H 1.081169 0.000000 8 C 1.505045 2.233447 0.000000 9 H 2.154224 2.945364 1.110137 0.000000 10 H 2.176307 2.440147 1.101631 1.767229 0.000000 11 C 2.868977 3.859756 2.565230 2.881286 3.522930 12 H 3.863792 4.889433 3.320141 3.374649 4.228214 13 H 3.306283 4.146840 3.307496 3.841509 4.171524 14 C 2.481386 3.303606 1.557075 2.190828 2.204907 15 H 3.437590 4.234139 2.187810 2.476497 2.558898 16 H 2.800936 3.356750 2.180773 3.089706 2.483722 11 12 13 14 15 11 C 0.000000 12 H 1.102744 0.000000 13 H 1.104997 1.767725 0.000000 14 C 1.547288 2.192976 2.187023 0.000000 15 H 2.192967 2.322179 2.910406 1.102742 0.000000 16 H 2.187008 2.910510 2.302106 1.104997 1.767731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972662 4.5842634 2.7156159 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1565430127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.165458145878E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-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 -0.000895211 0.000047926 0.000587289 2 1 0.000732116 0.000038134 0.001785448 3 6 -0.004764906 0.001782965 -0.005692084 4 1 0.000157618 0.001036410 -0.000374653 5 1 -0.000623211 0.000131776 -0.001187139 6 6 -0.000903447 -0.000044457 0.000584932 7 1 0.000730875 -0.000036832 0.001785236 8 6 -0.004772749 -0.001784657 -0.005696063 9 1 0.000158988 -0.001035661 -0.000375002 10 1 -0.000623394 -0.000132507 -0.001187298 11 6 0.005254242 -0.000925545 0.004419301 12 1 0.000194265 -0.000368331 0.000235072 13 1 -0.000045015 -0.000541080 0.000228338 14 6 0.005252710 0.000924607 0.004422504 15 1 0.000193458 0.000367890 0.000235389 16 1 -0.000046339 0.000539361 0.000228731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005696063 RMS 0.002187585 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014491699 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 = 3.91534 # 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 1.235771 0.671009 -0.302021 2 1 0 1.973383 1.289326 -0.795078 3 6 0 0.095006 1.351085 0.406050 4 1 0 0.170242 1.165542 1.498705 5 1 0 0.120677 2.446625 0.281401 6 6 0 1.237084 -0.668672 -0.301996 7 1 0 1.975912 -1.285566 -0.795011 8 6 0 0.097581 -1.350918 0.406014 9 1 0 0.172398 -1.165261 1.498676 10 1 0 0.125317 -2.446405 0.281336 11 6 0 -1.232811 0.770742 -0.128936 12 1 0 -2.075635 1.153465 0.471862 13 1 0 -1.394308 1.140313 -1.159184 14 6 0 -1.231287 -0.773056 -0.129068 15 1 0 -2.073455 -1.157538 0.471527 16 1 0 -1.391891 -1.142759 -1.159409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081431 0.000000 3 C 1.505062 2.230431 0.000000 4 H 2.150006 2.920288 1.110847 0.000000 5 H 2.176380 2.435297 1.102908 1.767897 0.000000 6 C 1.339682 2.149191 2.425920 2.782986 3.360326 7 H 2.149194 2.574893 3.454314 3.811759 4.304627 8 C 2.425898 3.454294 2.702005 2.744417 3.799658 9 H 2.783012 3.811804 2.744416 2.330804 3.811844 10 H 3.360310 4.304613 3.799658 3.811845 4.893032 11 C 2.476651 3.315471 1.544702 2.184866 2.192918 12 H 3.434686 4.244778 2.180612 2.469518 2.555841 13 H 2.805760 3.390593 2.170815 3.084287 2.465140 14 C 2.863845 3.868707 2.560738 2.893456 3.516054 15 H 3.859137 4.895746 3.316579 3.389096 4.223785 16 H 3.305976 4.168074 3.298603 3.851504 4.153008 6 7 8 9 10 6 C 0.000000 7 H 1.081429 0.000000 8 C 1.505060 2.230439 0.000000 9 H 2.150018 2.920297 1.110845 0.000000 10 H 2.176381 2.435317 1.102907 1.767897 0.000000 11 C 2.863955 3.868845 2.560773 2.893413 3.516087 12 H 3.859164 4.895802 3.316495 3.388877 4.223690 13 H 3.306270 4.168440 3.298759 3.851553 4.153180 14 C 2.476621 3.315459 1.544709 2.184880 2.192920 15 H 3.434675 4.244747 2.180615 2.469605 2.555767 16 H 2.805606 3.390468 2.170808 3.084302 2.465189 11 12 13 14 15 11 C 0.000000 12 H 1.103535 0.000000 13 H 1.106379 1.767680 0.000000 14 C 1.543799 2.187585 2.179151 0.000000 15 H 2.187580 2.311005 2.898375 1.103534 0.000000 16 H 2.179144 2.898482 2.283074 1.106380 1.767682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962847 4.6135378 2.7083728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165476027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000306 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) = 0.587559175841E-03 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625228 0.000149222 0.001532815 2 1 0.000260572 -0.000239698 0.000836008 3 6 -0.000440839 0.003136402 -0.003416853 4 1 0.000067903 0.000932724 -0.000337090 5 1 -0.000154964 0.000054810 -0.000940363 6 6 0.000620452 -0.000144580 0.001530469 7 1 0.000259467 0.000240097 0.000835361 8 6 -0.000437552 -0.003135367 -0.003417027 9 1 0.000069440 -0.000932124 -0.000337086 10 1 -0.000154656 -0.000055119 -0.000940118 11 6 -0.000128868 -0.000308818 0.001844201 12 1 0.000076192 -0.000070320 0.000304486 13 1 -0.000301826 -0.000150203 0.000178080 14 6 -0.000133626 0.000303762 0.001844309 15 1 0.000075709 0.000070222 0.000304654 16 1 -0.000302631 0.000148992 0.000178154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417027 RMS 0.001135436 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029667056 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16570 # 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 1.238594 0.670899 -0.295409 2 1 0 1.990969 1.285401 -0.770967 3 6 0 0.093778 1.361882 0.393608 4 1 0 0.172357 1.203920 1.490339 5 1 0 0.116289 2.454592 0.240720 6 6 0 1.239892 -0.668548 -0.295393 7 1 0 1.993462 -1.281604 -0.770923 8 6 0 0.096367 -1.361713 0.393571 9 1 0 0.174578 -1.203617 1.490307 10 1 0 0.120953 -2.454376 0.240667 11 6 0 -1.234617 0.770231 -0.122798 12 1 0 -2.072607 1.151314 0.486450 13 1 0 -1.410066 1.136350 -1.152445 14 6 0 -1.233106 -0.772563 -0.122928 15 1 0 -2.070444 -1.155388 0.486123 16 1 0 -1.407677 -1.138847 -1.152666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081590 0.000000 3 C 1.504262 2.227424 0.000000 4 H 2.147060 2.903015 1.110832 0.000000 5 H 2.174526 2.430009 1.103584 1.768862 0.000000 6 C 1.339448 2.146672 2.431244 2.799037 3.362128 7 H 2.146674 2.567006 3.457304 3.821984 4.301902 8 C 2.431232 3.457294 2.723597 2.791263 3.819417 9 H 2.799058 3.822022 2.791248 2.407538 3.866182 10 H 3.362119 4.301894 3.819418 3.866193 4.908970 11 C 2.481216 3.330154 1.543165 2.184004 2.189558 12 H 3.436008 4.255787 2.178574 2.459761 2.559332 13 H 2.822509 3.425607 2.168569 3.081061 2.451210 14 C 2.867513 3.879411 2.565791 2.912806 3.516765 15 H 3.859513 4.902325 3.321003 3.406602 4.227763 16 H 3.318557 4.192072 3.301360 3.869179 4.144491 6 7 8 9 10 6 C 0.000000 7 H 1.081589 0.000000 8 C 1.504261 2.227427 0.000000 9 H 2.147072 2.903030 1.110829 0.000000 10 H 2.174527 2.430020 1.103583 1.768862 0.000000 11 C 2.867589 3.879509 2.565803 2.912734 3.516784 12 H 3.859511 4.902346 3.320901 3.406358 4.227661 13 H 3.318806 4.192382 3.301489 3.869197 4.144647 14 C 2.481186 3.330129 1.543168 2.184013 2.189560 15 H 3.436001 4.255752 2.178578 2.459845 2.559265 16 H 2.822361 3.425471 2.168563 3.081077 2.451265 11 12 13 14 15 11 C 0.000000 12 H 1.103918 0.000000 13 H 1.106796 1.767812 0.000000 14 C 1.542795 2.185728 2.176044 0.000000 15 H 2.185726 2.306703 2.893625 1.103917 0.000000 16 H 2.176042 2.893730 2.275199 1.106797 1.767813 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809366 4.6165086 2.6887105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094574974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138254849361E-03 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773098 0.000065054 0.001578806 2 1 0.000217726 -0.000129272 0.000457345 3 6 -0.000194340 0.002407243 -0.002750142 4 1 0.000013043 0.000741740 -0.000326813 5 1 -0.000065684 -0.000061959 -0.000736819 6 6 0.000770660 -0.000061930 0.001576878 7 1 0.000217188 0.000129617 0.000456806 8 6 -0.000190887 -0.002406707 -0.002750324 9 1 0.000014441 -0.000741373 -0.000326701 10 1 -0.000065667 0.000061702 -0.000736619 11 6 -0.000515270 0.000000328 0.001322093 12 1 0.000087424 -0.000042549 0.000275698 13 1 -0.000315472 -0.000065215 0.000180679 14 6 -0.000517490 -0.000003651 0.001322471 15 1 0.000087163 0.000042663 0.000275861 16 1 -0.000315933 0.000064308 0.000180780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750324 RMS 0.000917461 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 = 0.025170980 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42632 # 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 1.242421 0.670754 -0.287960 2 1 0 2.007222 1.281530 -0.749420 3 6 0 0.092783 1.372148 0.380563 4 1 0 0.173352 1.242460 1.480877 5 1 0 0.113017 2.461094 0.199119 6 6 0 1.243710 -0.668390 -0.287953 7 1 0 2.009687 -1.277700 -0.749398 8 6 0 0.095388 -1.371978 0.380526 9 1 0 0.175647 -1.242141 1.480843 10 1 0 0.117699 -2.460882 0.199076 11 6 0 -1.237368 0.770030 -0.116768 12 1 0 -2.068910 1.149273 0.503060 13 1 0 -1.428707 1.133752 -1.144671 14 6 0 -1.235866 -0.772374 -0.116896 15 1 0 -2.066760 -1.153341 0.502744 16 1 0 -1.426338 -1.136299 -1.144889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082087 0.000000 3 C 1.503511 2.224893 0.000000 4 H 2.144420 2.887703 1.110856 0.000000 5 H 2.172123 2.424687 1.104144 1.769637 0.000000 6 C 1.339144 2.144316 2.436255 2.815275 3.362941 7 H 2.144317 2.559231 3.460206 3.833726 4.298328 8 C 2.436249 3.460201 2.744127 2.837628 3.837403 9 H 2.815286 3.833752 2.837603 2.484602 3.919271 10 H 3.362937 4.298323 3.837405 3.919292 4.921978 11 C 2.487673 3.345033 1.542462 2.183070 2.187012 12 H 3.437966 4.266269 2.176602 2.447969 2.563993 13 H 2.843105 3.461744 2.167511 3.077648 2.438139 14 C 2.872940 3.890530 2.571332 2.932291 3.517764 15 H 3.860468 4.908547 3.325154 3.422675 4.231755 16 H 3.334973 4.218012 3.305607 3.887435 4.137295 6 7 8 9 10 6 C 0.000000 7 H 1.082087 0.000000 8 C 1.503510 2.224895 0.000000 9 H 2.144432 2.887723 1.110854 0.000000 10 H 2.172124 2.424694 1.104144 1.769637 0.000000 11 C 2.872996 3.890602 2.571330 2.932201 3.517777 12 H 3.860448 4.908545 3.325043 3.422420 4.231653 13 H 3.335190 4.218281 3.305718 3.887434 4.137441 14 C 2.487643 3.345000 1.542462 2.183075 2.187015 15 H 3.437963 4.266233 2.176608 2.448050 2.563930 16 H 2.842963 3.461601 2.167507 3.077666 2.438198 11 12 13 14 15 11 C 0.000000 12 H 1.104299 0.000000 13 H 1.107018 1.767801 0.000000 14 C 1.542405 2.184271 2.174127 0.000000 15 H 2.184271 2.302615 2.889962 1.104298 0.000000 16 H 2.174128 2.890065 2.270052 1.107019 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664606 4.6144469 2.6679457 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857474718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.715694833247E-03 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645857 0.000061044 0.001280691 2 1 0.000156387 -0.000088176 0.000344901 3 6 -0.000137627 0.001726041 -0.002148361 4 1 -0.000000653 0.000566490 -0.000314985 5 1 -0.000045124 -0.000124243 -0.000555341 6 6 0.000644784 -0.000059125 0.001279332 7 1 0.000156116 0.000088414 0.000344555 8 6 -0.000134695 -0.001725859 -0.002148556 9 1 0.000000489 -0.000566300 -0.000314873 10 1 -0.000045304 0.000124019 -0.000555245 11 6 -0.000454793 0.000026380 0.001008533 12 1 0.000091186 -0.000038079 0.000213742 13 1 -0.000255786 -0.000046673 0.000171295 14 6 -0.000455821 -0.000028229 0.001009016 15 1 0.000091065 0.000038269 0.000213887 16 1 -0.000256080 0.000046026 0.000171409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148556 RMS 0.000705538 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 = 0.033010212 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68759 # 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 1.246495 0.670597 -0.280330 2 1 0 2.023137 1.277993 -0.727512 3 6 0 0.091791 1.381744 0.367259 4 1 0 0.174085 1.280536 1.470498 5 1 0 0.109903 2.466158 0.157482 6 6 0 1.247778 -0.668223 -0.280330 7 1 0 2.025584 -1.274130 -0.727508 8 6 0 0.094414 -1.381574 0.367221 9 1 0 0.176456 -1.280207 1.470463 10 1 0 0.114599 -2.465951 0.157445 11 6 0 -1.240312 0.769827 -0.110711 12 1 0 -2.064757 1.147233 0.520277 13 1 0 -1.448101 1.131497 -1.136324 14 6 0 -1.238815 -0.772181 -0.110835 15 1 0 -2.062614 -1.151292 0.519973 16 1 0 -1.445750 -1.134092 -1.136537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502811 2.222472 0.000000 4 H 2.141842 2.872324 1.110924 0.000000 5 H 2.169691 2.419796 1.104667 1.770263 0.000000 6 C 1.338821 2.142174 2.440910 2.831233 3.363151 7 H 2.142175 2.552124 3.462909 3.845205 4.294508 8 C 2.440905 3.462905 2.763319 2.882777 3.853476 9 H 2.831235 3.845219 2.882743 2.560745 3.970340 10 H 3.363149 4.294506 3.853479 3.970368 4.932112 11 C 2.494559 3.359877 1.541881 2.182101 2.184616 12 H 3.439846 4.276090 2.174651 2.435796 2.569110 13 H 2.864612 3.498297 2.166715 3.073959 2.425414 14 C 2.878732 3.901773 2.576525 2.951364 3.518220 15 H 3.861342 4.914367 3.328822 3.438039 4.235230 16 H 3.352338 4.244835 3.309813 3.905243 4.129932 6 7 8 9 10 6 C 0.000000 7 H 1.082623 0.000000 8 C 1.502811 2.222475 0.000000 9 H 2.141852 2.872348 1.110922 0.000000 10 H 2.169693 2.419802 1.104666 1.770263 0.000000 11 C 2.878776 3.901830 2.576517 2.951268 3.518232 12 H 3.861313 4.914352 3.328710 3.437783 4.235132 13 H 3.352534 4.245075 3.309913 3.905232 4.130073 14 C 2.494530 3.359842 1.541880 2.182105 2.184619 15 H 3.439846 4.276057 2.174657 2.435875 2.569050 16 H 2.864475 3.498153 2.166711 3.073979 2.425475 11 12 13 14 15 11 C 0.000000 12 H 1.104668 0.000000 13 H 1.107187 1.767721 0.000000 14 C 1.542009 2.182804 2.172422 0.000000 15 H 2.182805 2.298526 2.886532 1.104667 0.000000 16 H 2.172425 2.886632 2.265590 1.107188 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537101 4.6108844 2.6477742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651689203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000073 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115126536235E-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=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-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 0.000468757 0.000068792 0.000959006 2 1 0.000090861 -0.000069831 0.000268619 3 6 -0.000092532 0.001208957 -0.001582246 4 1 -0.000005879 0.000418068 -0.000293906 5 1 -0.000031311 -0.000160815 -0.000395023 6 6 0.000468416 -0.000067611 0.000958248 7 1 0.000090715 0.000069955 0.000268418 8 6 -0.000090309 -0.001208949 -0.001582428 9 1 -0.000005015 -0.000417994 -0.000293832 10 1 -0.000031601 0.000160658 -0.000394996 11 6 -0.000330321 0.000038491 0.000743787 12 1 0.000084765 -0.000031001 0.000149550 13 1 -0.000185151 -0.000036609 0.000150412 14 6 -0.000330765 -0.000039492 0.000744214 15 1 0.000084717 0.000031205 0.000149656 16 1 -0.000185347 0.000036176 0.000150520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582428 RMS 0.000516368 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 = 0.045027964 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94891 # 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 1.250531 0.670437 -0.272607 2 1 0 2.038596 1.274669 -0.705123 3 6 0 0.090805 1.390917 0.353814 4 1 0 0.174722 1.318577 1.459300 5 1 0 0.106890 2.470025 0.115744 6 6 0 1.251812 -0.668054 -0.272613 7 1 0 2.041030 -1.270776 -0.705131 8 6 0 0.093445 -1.390748 0.353775 9 1 0 0.177170 -1.318242 1.459262 10 1 0 0.111596 -2.469824 0.115709 11 6 0 -1.243214 0.769625 -0.104613 12 1 0 -2.060216 1.145245 0.537634 13 1 0 -1.467581 1.129364 -1.127580 14 6 0 -1.241721 -0.771987 -0.104734 15 1 0 -2.058080 -1.149292 0.537342 16 1 0 -1.465244 -1.132004 -1.127788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 C 1.502152 2.220079 0.000000 4 H 2.139382 2.856691 1.111023 0.000000 5 H 2.167313 2.415405 1.105174 1.770755 0.000000 6 C 1.338492 2.140156 2.445344 2.847165 3.362916 7 H 2.140157 2.545447 3.465451 3.856503 4.290492 8 C 2.445340 3.465448 2.781667 2.927326 3.868127 9 H 2.847160 3.856509 2.927289 2.636821 4.020068 10 H 3.362915 4.290492 3.868132 4.020100 4.939850 11 C 2.501365 3.374309 1.541353 2.181219 2.182361 12 H 3.441364 4.285027 2.172795 2.423728 2.574759 13 H 2.886127 3.534524 2.165988 3.070001 2.412920 14 C 2.884456 3.912767 2.581481 2.970348 3.518238 15 H 3.861909 4.919559 3.332274 3.453373 4.238431 16 H 3.369802 4.271723 3.313844 3.922736 4.122206 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502152 2.220081 0.000000 9 H 2.139391 2.856716 1.111022 0.000000 10 H 2.167316 2.415411 1.105173 1.770756 0.000000 11 C 2.884493 3.912815 2.581471 2.970250 3.518249 12 H 3.861876 4.919537 3.332165 3.453124 4.238338 13 H 3.369981 4.271942 3.313937 3.922720 4.122344 14 C 2.501337 3.374273 1.541351 2.181222 2.182364 15 H 3.441366 4.284997 2.172800 2.423803 2.574699 16 H 2.885995 3.534382 2.165985 3.070023 2.412980 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107345 1.767600 0.000000 14 C 1.541612 2.181364 2.170798 0.000000 15 H 2.181365 2.294538 2.883215 1.105018 0.000000 16 H 2.170800 2.883312 2.261369 1.107346 1.767601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416811 4.6071126 2.6283942 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490739402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146051274550E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-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 0.000290384 0.000077667 0.000666328 2 1 0.000031744 -0.000056924 0.000197062 3 6 -0.000050652 0.000808037 -0.001062051 4 1 -0.000009788 0.000290444 -0.000272695 5 1 -0.000019601 -0.000186950 -0.000253103 6 6 0.000290360 -0.000076983 0.000665960 7 1 0.000031655 0.000056951 0.000196966 8 6 -0.000049130 -0.000808070 -0.001062181 9 1 -0.000009189 -0.000290439 -0.000272659 10 1 -0.000019956 0.000186863 -0.000253107 11 6 -0.000199758 0.000050214 0.000507317 12 1 0.000074948 -0.000024257 0.000090646 13 1 -0.000117954 -0.000028874 0.000126554 14 6 -0.000199917 -0.000050735 0.000507611 15 1 0.000074936 0.000024442 0.000090707 16 1 -0.000118083 0.000028612 0.000126645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062181 RMS 0.000351428 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 = 0.066023928 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21023 # 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 1.254379 0.670276 -0.264798 2 1 0 2.053395 1.271474 -0.682483 3 6 0 0.089838 1.399842 0.340293 4 1 0 0.175280 1.356917 1.447306 5 1 0 0.103990 2.472822 0.073804 6 6 0 1.255658 -0.667886 -0.264807 7 1 0 2.055819 -1.267552 -0.682499 8 6 0 0.092495 -1.399675 0.340252 9 1 0 0.177805 -1.356579 1.447268 10 1 0 0.108703 -2.472627 0.073769 11 6 0 -1.245945 0.769436 -0.098487 12 1 0 -2.055295 1.143302 0.554942 13 1 0 -1.486847 1.127283 -1.118525 14 6 0 -1.244454 -0.771804 -0.098604 15 1 0 -2.053165 -1.147335 0.554661 16 1 0 -1.484525 -1.129966 -1.118728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501518 2.217680 0.000000 4 H 2.137108 2.840883 1.111134 0.000000 5 H 2.164998 2.411511 1.105669 1.771111 0.000000 6 C 1.338163 2.138213 2.449649 2.863280 3.362297 7 H 2.138214 2.539027 3.467877 3.867858 4.286260 8 C 2.449644 3.467874 2.799518 2.971736 3.881670 9 H 2.863271 3.867859 2.971697 2.713496 4.068926 10 H 3.362297 4.286261 3.881676 4.068961 4.945451 11 C 2.507810 3.388028 1.540861 2.180479 2.180260 12 H 3.442335 4.292899 2.171056 2.411931 2.581014 13 H 2.907237 3.569907 2.165265 3.065760 2.400601 14 C 2.889876 3.923226 2.586312 2.989471 3.517901 15 H 3.862003 4.923921 3.335644 3.469014 4.241472 16 H 3.386984 4.298150 3.317723 3.940059 4.114072 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501519 2.217683 0.000000 9 H 2.137116 2.840910 1.111134 0.000000 10 H 2.165001 2.411516 1.105669 1.771112 0.000000 11 C 2.889908 3.923268 2.586302 2.989375 3.517914 12 H 3.861968 4.923894 3.335540 3.468773 4.241386 13 H 3.387152 4.298353 3.317811 3.940042 4.114207 14 C 2.507784 3.387994 1.540860 2.180482 2.180262 15 H 3.442340 4.292874 2.171060 2.412002 2.580954 16 H 2.907111 3.569770 2.165262 3.065783 2.400659 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107504 1.767450 0.000000 14 C 1.541241 2.179958 2.169222 0.000000 15 H 2.179959 2.290638 2.879957 1.105347 0.000000 16 H 2.169225 2.880051 2.257250 1.107504 1.767451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296572 4.6038767 2.6098641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376311969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165856822613E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134993 0.000085799 0.000405825 2 1 -0.000016719 -0.000045934 0.000130988 3 6 -0.000014203 0.000482510 -0.000597168 4 1 -0.000013144 0.000177205 -0.000252959 5 1 -0.000009729 -0.000206425 -0.000126892 6 6 0.000135103 -0.000085481 0.000405689 7 1 -0.000016785 0.000045879 0.000130948 8 6 -0.000013305 -0.000482516 -0.000597236 9 1 -0.000012782 -0.000177226 -0.000252949 10 1 -0.000010127 0.000206393 -0.000126898 11 6 -0.000086640 0.000060464 0.000298301 12 1 0.000063697 -0.000018370 0.000039109 13 1 -0.000058672 -0.000022359 0.000102804 14 6 -0.000086637 -0.000060695 0.000298438 15 1 0.000063701 0.000018521 0.000039128 16 1 -0.000058750 0.000022234 0.000102872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597236 RMS 0.000211584 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 = 0.109178145 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47156 # 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 1.257990 0.670118 -0.256901 2 1 0 2.067475 1.268376 -0.659693 3 6 0 0.088894 1.408572 0.326718 4 1 0 0.175753 1.395626 1.434489 5 1 0 0.101213 2.474570 0.031653 6 6 0 1.259267 -0.667720 -0.256912 7 1 0 2.069892 -1.264427 -0.659713 8 6 0 0.091569 -1.408406 0.326676 9 1 0 0.178355 -1.395286 1.434450 10 1 0 0.105930 -2.474381 0.031618 11 6 0 -1.248462 0.769266 -0.092336 12 1 0 -2.049995 1.141394 0.572150 13 1 0 -1.505811 1.125237 -1.109183 14 6 0 -1.246973 -0.771639 -0.092451 15 1 0 -2.047870 -1.145416 0.571875 16 1 0 -1.503498 -1.127960 -1.109385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500903 2.215275 0.000000 4 H 2.135040 2.824960 1.111247 0.000000 5 H 2.162740 2.408121 1.106150 1.771335 0.000000 6 C 1.337838 2.136329 2.453850 2.879624 3.361301 7 H 2.136330 2.532804 3.470204 3.879346 4.281796 8 C 2.453846 3.470201 2.816979 3.016112 3.894180 9 H 2.879613 3.879344 3.016072 2.790914 4.116987 10 H 3.361302 4.281798 3.894187 4.117023 4.948953 11 C 2.513804 3.400947 1.540402 2.179888 2.178316 12 H 3.442701 4.299665 2.169439 2.400462 2.587894 13 H 2.927817 3.604289 2.164526 3.061215 2.388458 14 C 2.894917 3.933064 2.591054 3.008777 3.517227 15 H 3.861572 4.927394 3.338969 3.485039 4.244373 16 H 3.403766 4.323944 3.321459 3.957229 4.105519 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 C 1.500903 2.215278 0.000000 9 H 2.135048 2.824988 1.111246 0.000000 10 H 2.162743 2.408126 1.106150 1.771335 0.000000 11 C 2.894947 3.933102 2.591044 3.008682 3.517241 12 H 3.861534 4.927365 3.338866 3.484802 4.244292 13 H 3.403927 4.324138 3.321545 3.957212 4.105653 14 C 2.513779 3.400914 1.540401 2.179890 2.178318 15 H 3.442708 4.299644 2.169443 2.400531 2.587834 16 H 2.927695 3.604156 2.164523 3.061240 2.388513 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107665 1.767280 0.000000 14 C 1.540906 2.178585 2.167691 0.000000 15 H 2.178586 2.286810 2.876743 1.105656 0.000000 16 H 2.167694 2.876835 2.253198 1.107666 1.767281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174298 4.6014122 2.5921907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309066370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175963896683E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011117 0.000093023 0.000175661 2 1 -0.000055095 -0.000036498 0.000072244 3 6 0.000016264 0.000211480 -0.000190251 4 1 -0.000015958 0.000075253 -0.000233874 5 1 -0.000001590 -0.000219737 -0.000015119 6 6 0.000011283 -0.000092985 0.000175635 7 1 -0.000055149 0.000036379 0.000072231 8 6 0.000016644 -0.000211427 -0.000190253 9 1 -0.000015802 -0.000075280 -0.000233860 10 1 -0.000002013 0.000219720 -0.000015119 11 6 0.000001418 0.000068600 0.000115800 12 1 0.000052045 -0.000013363 -0.000005015 13 1 -0.000008346 -0.000016738 0.000080569 14 6 0.000001526 -0.000068621 0.000115781 15 1 0.000052037 0.000013471 -0.000005021 16 1 -0.000008382 0.000016723 0.000080592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233874 RMS 0.000105552 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 = 0.228026829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73291 # 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 1.231212 0.712543 -0.278621 2 1 0 1.813250 1.221921 -1.046635 3 6 0 0.368899 1.415426 0.518503 4 1 0 0.023317 1.036393 1.475635 5 1 0 0.242193 2.484062 0.408635 6 6 0 1.232663 -0.710258 -0.278568 7 1 0 1.815783 -1.218507 -1.046515 8 6 0 0.371728 -1.414827 0.518529 9 1 0 0.025234 -1.036417 1.475577 10 1 0 0.247054 -2.483694 0.408638 11 6 0 -1.499895 0.682222 -0.256124 12 1 0 -2.001575 1.247642 0.519633 13 1 0 -1.310817 1.244751 -1.162869 14 6 0 -1.498602 -0.684915 -0.256323 15 1 0 -1.999117 -1.251587 0.519259 16 1 0 -1.308180 -1.246840 -1.163153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089991 0.000000 3 C 1.368589 2.138516 0.000000 4 H 2.154369 3.098408 1.085908 0.000000 5 H 2.142139 2.485765 1.081715 1.811668 0.000000 6 C 1.422802 2.158779 2.428980 2.755093 3.414229 7 H 2.158781 2.440429 3.388267 3.828674 4.278161 8 C 2.428963 3.388239 2.830254 2.654415 3.902588 9 H 2.755078 3.828661 2.654361 2.072811 3.684998 10 H 3.414208 4.278127 3.902570 3.685044 4.967758 11 C 2.731368 3.448640 2.151750 2.333367 2.592953 12 H 3.372603 4.123924 2.376405 2.249167 2.564284 13 H 2.743547 3.126312 2.382770 2.963955 2.533251 14 C 3.066801 3.902433 2.915364 2.877293 3.676269 15 H 3.863864 4.806704 3.566575 3.199960 4.357842 16 H 3.327174 3.981417 3.567664 3.734868 4.335182 6 7 8 9 10 6 C 0.000000 7 H 1.089995 0.000000 8 C 1.368571 2.138503 0.000000 9 H 2.154365 3.098414 1.085907 0.000000 10 H 2.142136 2.485775 1.081710 1.811678 0.000000 11 C 3.066982 3.902718 2.915592 2.877243 3.676515 12 H 3.864038 4.806966 3.566694 3.199798 4.357926 13 H 3.327663 3.982060 3.568111 3.734991 4.335654 14 C 2.731473 3.448807 2.152046 2.333476 2.593279 15 H 3.372530 4.123857 2.376458 2.249186 2.564295 16 H 2.743409 3.126268 2.382932 2.963979 2.533592 11 12 13 14 15 11 C 0.000000 12 H 1.083134 0.000000 13 H 1.083687 1.818782 0.000000 14 C 1.367137 2.142397 2.140257 0.000000 15 H 2.142442 2.499230 3.087882 1.083125 0.000000 16 H 2.140266 3.087880 2.491592 1.083680 1.818771 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833049 3.8275902 2.4374346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257588357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000871 0.000000 -0.002915 Rot= 0.999999 -0.000002 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111878734108 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134843 0.002551811 0.000620616 2 1 -0.000234825 -0.000165102 -0.000296227 3 6 0.010082266 0.003823171 0.003833953 4 1 -0.000501786 -0.000066748 -0.000624753 5 1 0.000416269 0.000212559 0.000277455 6 6 -0.000132525 -0.002547789 0.000610361 7 1 -0.000235659 0.000165237 -0.000296280 8 6 0.010076838 -0.003802586 0.003837461 9 1 -0.000501655 0.000063271 -0.000626606 10 1 0.000418118 -0.000211851 0.000279157 11 6 -0.010456884 -0.002401336 -0.004163133 12 1 0.000456405 0.000026795 0.000062085 13 1 0.000370288 0.000024842 0.000292064 14 6 -0.010441045 0.002373880 -0.004158586 15 1 0.000454390 -0.000022201 0.000062634 16 1 0.000364648 -0.000023951 0.000289799 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456884 RMS 0.003363328 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 = 0.000024049 at pt 19 Maximum DWI gradient std dev = 0.034921931 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 1.230657 0.717182 -0.277239 2 1 0 1.809446 1.219318 -1.052681 3 6 0 0.386058 1.421521 0.524238 4 1 0 0.013045 1.034363 1.467350 5 1 0 0.251512 2.488821 0.414310 6 6 0 1.232107 -0.714894 -0.277196 7 1 0 1.811961 -1.215906 -1.052571 8 6 0 0.388879 -1.420884 0.524260 9 1 0 0.014958 -1.034424 1.467293 10 1 0 0.256400 -2.488438 0.414329 11 6 0 -1.517222 0.677178 -0.263000 12 1 0 -1.994996 1.249763 0.522240 13 1 0 -1.304036 1.246841 -1.159669 14 6 0 -1.515913 -0.679915 -0.263189 15 1 0 -1.992551 -1.253664 0.521881 16 1 0 -1.301466 -1.248922 -1.159966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 C 1.360812 2.133915 0.000000 4 H 2.150994 3.100294 1.085583 0.000000 5 H 2.139082 2.488143 1.081349 1.811411 0.000000 6 C 1.432076 2.162377 2.433591 2.754896 3.421043 7 H 2.162379 2.435225 3.387558 3.827507 4.279222 8 C 2.433581 3.387539 2.842407 2.656860 3.913662 9 H 2.754894 3.827507 2.656828 2.068787 3.684832 10 H 3.421029 4.279197 3.913652 3.684861 4.977261 11 C 2.748207 3.461825 2.190037 2.337393 2.620920 12 H 3.365657 4.117655 2.387241 2.229766 2.567823 13 H 2.735670 3.115441 2.392169 2.946367 2.537648 14 C 3.081514 3.910038 2.941695 2.875974 3.691028 15 H 3.861592 4.801049 3.579721 3.186125 4.365041 16 H 3.325120 3.972593 3.579881 3.720769 4.342904 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 C 1.360804 2.133911 0.000000 9 H 2.150998 3.100302 1.085578 0.000000 10 H 2.139081 2.488152 1.081345 1.811404 0.000000 11 C 3.081700 3.910326 2.941915 2.875947 3.691292 12 H 3.861757 4.801299 3.579835 3.185992 4.365154 13 H 3.325535 3.973164 3.580271 3.720866 4.343356 14 C 2.748279 3.461959 2.190285 2.337480 2.621237 15 H 3.365593 4.117601 2.387295 2.229789 2.567881 16 H 2.735592 3.115454 2.392375 2.946434 2.538061 11 12 13 14 15 11 C 0.000000 12 H 1.082923 0.000000 13 H 1.083504 1.818310 0.000000 14 C 1.357094 2.137773 2.135639 0.000000 15 H 2.137786 2.503428 3.090985 1.082916 0.000000 16 H 2.135641 3.090991 2.495764 1.083497 1.818305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605641 3.7814191 2.4150416 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7315239152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000348 0.000001 -0.000120 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109545061657 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035847 0.003474428 0.000856423 2 1 -0.000277129 -0.000219279 -0.000430612 3 6 0.015320616 0.005900474 0.005791342 4 1 -0.000633038 -0.000051751 -0.000722524 5 1 0.000832158 0.000403162 0.000505316 6 6 -0.000034293 -0.003473321 0.000853659 7 1 -0.000278025 0.000218778 -0.000430898 8 6 0.015321570 -0.005867846 0.005787180 9 1 -0.000633026 0.000050350 -0.000722367 10 1 0.000833347 -0.000401638 0.000505583 11 6 -0.016023904 -0.003399086 -0.006364892 12 1 0.000434067 0.000088621 0.000079129 13 1 0.000380344 0.000084382 0.000286537 14 6 -0.016020573 0.003365116 -0.006359749 15 1 0.000434479 -0.000087846 0.000079974 16 1 0.000379253 -0.000084544 0.000285900 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023904 RMS 0.005111621 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 = 0.000017215 at pt 45 Maximum DWI gradient std dev = 0.020789693 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 1.230639 0.720966 -0.276270 2 1 0 1.806432 1.216741 -1.058279 3 6 0 0.403019 1.428022 0.530474 4 1 0 0.005200 1.033711 1.460086 5 1 0 0.263783 2.494458 0.421389 6 6 0 1.232091 -0.718677 -0.276230 7 1 0 1.808937 -1.213335 -1.058172 8 6 0 0.405842 -1.427349 0.530492 9 1 0 0.007113 -1.033790 1.460028 10 1 0 0.268686 -2.494051 0.421411 11 6 0 -1.534945 0.673329 -0.270021 12 1 0 -1.991172 1.251574 0.523592 13 1 0 -1.300016 1.248627 -1.157411 14 6 0 -1.533635 -0.676103 -0.270206 15 1 0 -1.988718 -1.255469 0.523241 16 1 0 -1.297456 -1.250706 -1.157709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090353 0.000000 3 C 1.354887 2.130339 0.000000 4 H 2.148125 3.101628 1.085320 0.000000 5 H 2.137010 2.490330 1.081005 1.810949 0.000000 6 C 1.439643 2.165020 2.438533 2.755162 3.427612 7 H 2.165021 2.430077 3.387796 3.826788 4.280692 8 C 2.438526 3.387781 2.855372 2.661104 3.925895 9 H 2.755161 3.826788 2.661077 2.067502 3.686893 10 H 3.427601 4.280669 3.925888 3.686920 4.988512 11 C 2.766001 3.475838 2.228465 2.344182 2.651411 12 H 3.361754 4.114040 2.400694 2.215849 2.576826 13 H 2.731126 3.108193 2.404467 2.932757 2.547582 14 C 3.097264 3.919179 2.969689 2.878435 3.709646 15 H 3.861317 4.797519 3.594659 3.177063 4.375624 16 H 3.325009 3.966396 3.594044 3.710569 4.353995 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.354882 2.130336 0.000000 9 H 2.148129 3.101635 1.085315 0.000000 10 H 2.137009 2.490336 1.081002 1.810941 0.000000 11 C 3.097452 3.919468 2.969903 2.878414 3.709914 12 H 3.861480 4.797769 3.594768 3.176940 4.375741 13 H 3.325406 3.966950 3.594414 3.710660 4.354439 14 C 2.766060 3.475960 2.228690 2.344260 2.651722 15 H 3.361683 4.113979 2.400732 2.215864 2.576884 16 H 2.731056 3.108212 2.404673 2.932831 2.548005 11 12 13 14 15 11 C 0.000000 12 H 1.082743 0.000000 13 H 1.083337 1.817547 0.000000 14 C 1.349433 2.134337 2.132204 0.000000 15 H 2.134346 2.507044 3.093443 1.082738 0.000000 16 H 2.132206 3.093448 2.499334 1.083333 1.817541 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352075 3.7317810 2.3908565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979728163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581831500 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420371 0.003233640 0.000646565 2 1 -0.000229662 -0.000234708 -0.000448352 3 6 0.017285397 0.007019166 0.006928690 4 1 -0.000504951 0.000055411 -0.000664120 5 1 0.001225280 0.000540012 0.000697464 6 6 0.000422318 -0.003231845 0.000644136 7 1 -0.000230510 0.000234238 -0.000448564 8 6 0.017288144 -0.006982908 0.006924629 9 1 -0.000504707 -0.000056548 -0.000664073 10 1 0.001226543 -0.000537661 0.000697659 11 6 -0.018584707 -0.002864843 -0.007356758 12 1 0.000204191 0.000099421 -0.000002614 13 1 0.000179573 0.000094311 0.000199967 14 6 -0.018581020 0.002825759 -0.007352383 15 1 0.000204932 -0.000099020 -0.000002084 16 1 0.000178808 -0.000094422 0.000199839 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584707 RMS 0.005837379 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 = 0.000010756 at pt 45 Maximum DWI gradient std dev = 0.011162031 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 1.231105 0.723962 -0.275653 2 1 0 1.804327 1.214249 -1.063288 3 6 0 0.419716 1.434780 0.537074 4 1 0 0.000063 1.034585 1.454167 5 1 0 0.279276 2.500922 0.429874 6 6 0 1.232559 -0.721671 -0.275615 7 1 0 1.806823 -1.210847 -1.063183 8 6 0 0.422542 -1.434072 0.537089 9 1 0 0.001979 -1.034676 1.454109 10 1 0 0.284193 -2.500486 0.429897 11 6 0 -1.552942 0.670574 -0.277126 12 1 0 -1.990516 1.253106 0.523552 13 1 0 -1.299047 1.250124 -1.156260 14 6 0 -1.551629 -0.673386 -0.277308 15 1 0 -1.988052 -1.257000 0.523206 16 1 0 -1.296493 -1.252205 -1.156559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090566 0.000000 3 C 1.350607 2.127661 0.000000 4 H 2.145747 3.102455 1.085045 0.000000 5 H 2.135728 2.492156 1.080683 1.810326 0.000000 6 C 1.445634 2.166826 2.443657 2.756017 3.433886 7 H 2.166827 2.425098 3.388839 3.826670 4.282505 8 C 2.443652 3.388826 2.868854 2.667169 3.939061 9 H 2.756018 3.826671 2.667146 2.069262 3.691396 10 H 3.433877 4.282484 3.939057 3.691421 5.001411 11 C 2.784559 3.490686 2.266785 2.354083 2.684594 12 H 3.361185 4.113442 2.417107 2.208212 2.591867 13 H 2.730199 3.104974 2.419840 2.923777 2.563478 14 C 3.113870 3.929805 2.998963 2.884946 3.732097 15 H 3.863335 4.796475 3.611539 3.173429 4.389928 16 H 3.327159 3.963229 3.610216 3.704910 4.368728 6 7 8 9 10 6 C 0.000000 7 H 1.090567 0.000000 8 C 1.350604 2.127659 0.000000 9 H 2.145750 3.102460 1.085042 0.000000 10 H 2.135727 2.492160 1.080680 1.810319 0.000000 11 C 3.114059 3.930096 2.999170 2.884932 3.732368 12 H 3.863499 4.796726 3.611642 3.173314 4.390048 13 H 3.327543 3.963770 3.610570 3.704998 4.369167 14 C 2.784607 3.490797 2.266989 2.354152 2.684898 15 H 3.361105 4.113373 2.417129 2.208220 2.591923 16 H 2.730135 3.104996 2.420042 2.923857 2.563907 11 12 13 14 15 11 C 0.000000 12 H 1.082543 0.000000 13 H 1.083151 1.816564 0.000000 14 C 1.343960 2.131987 2.129846 0.000000 15 H 2.131993 2.510107 3.095320 1.082540 0.000000 16 H 2.129847 3.095323 2.502331 1.083148 1.816559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078611 3.6792694 2.3652008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2277059497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103399387285 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-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 0.000807994 0.002656083 0.000424002 2 1 -0.000154914 -0.000227876 -0.000407948 3 6 0.017516239 0.007303926 0.007298631 4 1 -0.000294007 0.000180491 -0.000528525 5 1 0.001537691 0.000617070 0.000827980 6 6 0.000809289 -0.002653869 0.000422001 7 1 -0.000155699 0.000227528 -0.000408120 8 6 0.017520336 -0.007267409 0.007294720 9 1 -0.000293607 -0.000181157 -0.000528506 10 1 0.001538925 -0.000614060 0.000828094 11 6 -0.019262460 -0.002109001 -0.007595701 12 1 -0.000078498 0.000093445 -0.000105791 13 1 -0.000077350 0.000086978 0.000088306 14 6 -0.019258435 0.002069032 -0.007592014 15 1 -0.000077703 -0.000093670 -0.000105329 16 1 -0.000077800 -0.000087512 0.000088201 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262460 RMS 0.005979862 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007659201 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 1.231922 0.726323 -0.275255 2 1 0 1.803051 1.211855 -1.067666 3 6 0 0.436136 1.441575 0.543839 4 1 0 -0.002559 1.036897 1.449650 5 1 0 0.297771 2.507987 0.439517 6 6 0 1.233377 -0.724030 -0.275218 7 1 0 1.805538 -1.208456 -1.067563 8 6 0 0.438967 -1.440833 0.543850 9 1 0 -0.000637 -1.036993 1.449592 10 1 0 0.302702 -2.507515 0.439541 11 6 0 -1.571055 0.668609 -0.284247 12 1 0 -1.992856 1.254399 0.522225 13 1 0 -1.300955 1.251370 -1.156171 14 6 0 -1.569738 -0.671457 -0.284425 15 1 0 -1.990383 -1.258298 0.521884 16 1 0 -1.298405 -1.253458 -1.156471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090800 0.000000 3 C 1.347507 2.125600 0.000000 4 H 2.143757 3.102856 1.084764 0.000000 5 H 2.134915 2.493477 1.080400 1.809606 0.000000 6 C 1.450354 2.167984 2.448733 2.757458 3.439788 7 H 2.167985 2.420313 3.390360 3.827164 4.284461 8 C 2.448729 3.390348 2.882409 2.674801 3.952721 9 H 2.757460 3.827166 2.674782 2.073891 3.698133 10 H 3.439781 4.284441 3.952720 3.698156 5.015505 11 C 2.803585 3.506201 2.304782 2.366900 2.720231 12 H 3.363633 4.115637 2.436289 2.206515 2.612527 13 H 2.732609 3.105519 2.437970 2.919270 2.584809 14 C 3.131002 3.941578 3.028937 2.895089 3.757732 15 H 3.867479 4.797756 3.630123 3.174919 4.407645 16 H 3.331460 3.962913 3.628069 3.703621 4.386733 6 7 8 9 10 6 C 0.000000 7 H 1.090801 0.000000 8 C 1.347504 2.125598 0.000000 9 H 2.143760 3.102860 1.084761 0.000000 10 H 2.134914 2.493479 1.080398 1.809600 0.000000 11 C 3.131192 3.941870 3.029138 2.895079 3.758004 12 H 3.867645 4.798007 3.630221 3.174810 4.407767 13 H 3.331835 3.963445 3.628410 3.703705 4.387166 14 C 2.803623 3.506303 2.304967 2.366962 2.720526 15 H 3.363546 4.115561 2.436297 2.206514 2.612577 16 H 2.732548 3.105542 2.438168 2.919353 2.585238 11 12 13 14 15 11 C 0.000000 12 H 1.082341 0.000000 13 H 1.082966 1.815420 0.000000 14 C 1.340067 2.130407 2.128250 0.000000 15 H 2.130411 2.512698 3.096710 1.082339 0.000000 16 H 2.128251 3.096712 2.504829 1.082963 1.815415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797143 3.6249722 2.3386694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9307626783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100219250117 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 0.001064336 0.002059363 0.000277123 2 1 -0.000082208 -0.000211576 -0.000345647 3 6 0.016864299 0.007059084 0.007168903 4 1 -0.000088029 0.000288866 -0.000377955 5 1 0.001750082 0.000640641 0.000895721 6 6 0.001064923 -0.002056879 0.000275396 7 1 -0.000082925 0.000211366 -0.000345801 8 6 0.016869060 -0.007024138 0.007165378 9 1 -0.000087501 -0.000289086 -0.000377967 10 1 0.001751227 -0.000637176 0.000895777 11 6 -0.018872864 -0.001467223 -0.007405647 12 1 -0.000331805 0.000081558 -0.000197052 13 1 -0.000309236 0.000073826 -0.000014425 14 6 -0.018868827 0.001428401 -0.007402633 15 1 -0.000331037 -0.000082295 -0.000196661 16 1 -0.000309496 -0.000074732 -0.000014509 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872864 RMS 0.005805338 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= -0.0001505937 Current lowest Hessian eigenvalue = 0.0000209921 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 = 0.005492757 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # 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 1.232997 0.728184 -0.274976 2 1 0 1.802491 1.209554 -1.071439 3 6 0 0.452294 1.448253 0.550630 4 1 0 -0.002991 1.040476 1.446463 5 1 0 0.318907 2.515419 0.450031 6 6 0 1.234453 -0.725889 -0.274941 7 1 0 1.804970 -1.206157 -1.071338 8 6 0 0.455130 -1.447477 0.550638 9 1 0 -0.001063 -1.040575 1.446404 10 1 0 0.323850 -2.514905 0.450056 11 6 0 -1.589190 0.667192 -0.291337 12 1 0 -1.997868 1.255495 0.519787 13 1 0 -1.305397 1.252403 -1.157032 14 6 0 -1.587870 -0.670078 -0.291512 15 1 0 -1.995386 -1.259405 0.519450 16 1 0 -1.302849 -1.254503 -1.157332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091052 0.000000 3 C 1.345222 2.123939 0.000000 4 H 2.142089 3.102931 1.084473 0.000000 5 H 2.134339 2.494228 1.080165 1.808853 0.000000 6 C 1.454074 2.168644 2.453616 2.759447 3.445270 7 H 2.168645 2.415712 3.392109 3.828238 4.286382 8 C 2.453614 3.392099 2.895732 2.683708 3.966513 9 H 2.759449 3.828240 2.683692 2.081052 3.706781 10 H 3.445264 4.286365 3.966514 3.706803 5.030326 11 C 2.822893 3.522246 2.342354 2.382292 2.757971 12 H 3.368707 4.120295 2.457926 2.210089 2.638128 13 H 2.737932 3.109361 2.458443 2.918794 2.610790 14 C 3.148444 3.954219 3.059215 2.908332 3.785905 15 H 3.873510 4.801099 3.650140 3.180950 4.428325 16 H 3.337681 3.965109 3.647266 3.706252 4.407496 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345220 2.123938 0.000000 9 H 2.142091 3.102934 1.084471 0.000000 10 H 2.134338 2.494229 1.080163 1.808847 0.000000 11 C 3.148635 3.954512 3.059410 2.908325 3.786175 12 H 3.873676 4.801352 3.650234 3.180846 4.428447 13 H 3.338047 3.965633 3.647594 3.706334 4.407923 14 C 2.822923 3.522339 2.342523 2.382346 2.758257 15 H 3.368613 4.120212 2.457920 2.210080 2.638171 16 H 2.737872 3.109384 2.458636 2.918878 2.611218 11 12 13 14 15 11 C 0.000000 12 H 1.082145 0.000000 13 H 1.082792 1.814179 0.000000 14 C 1.337271 2.129351 2.127169 0.000000 15 H 2.129354 2.514901 3.097718 1.082143 0.000000 16 H 2.127170 3.097720 2.506907 1.082790 1.814174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516350 3.5697143 2.3117003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6157202952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971589285899E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210526 0.001551684 0.000206296 2 1 -0.000022963 -0.000192186 -0.000281289 3 6 0.015787735 0.006520726 0.006752470 4 1 0.000077504 0.000366877 -0.000242605 5 1 0.001863278 0.000622847 0.000909506 6 6 0.001210549 -0.001549069 0.000204770 7 1 -0.000023611 0.000192096 -0.000281434 8 6 0.015792690 -0.006488219 0.006749429 9 1 0.000078123 -0.000366745 -0.000242647 10 1 0.001864295 -0.000619128 0.000909525 11 6 -0.017911992 -0.001003677 -0.006985319 12 1 -0.000525088 0.000068775 -0.000263098 13 1 -0.000484110 0.000060018 -0.000094925 14 6 -0.017908302 0.000967091 -0.006982916 15 1 -0.000524384 -0.000069889 -0.000262769 16 1 -0.000484249 -0.000061199 -0.000094995 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911992 RMS 0.005466746 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 = 0.004118945 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56717 # 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 1.234274 0.729655 -0.274746 2 1 0 1.802527 1.207334 -1.074672 3 6 0 0.468214 1.454718 0.557364 4 1 0 -0.001600 1.045117 1.444460 5 1 0 0.342239 2.522999 0.461132 6 6 0 1.235730 -0.727357 -0.274713 7 1 0 1.804999 -1.203937 -1.074572 8 6 0 0.471054 -1.453910 0.557369 9 1 0 0.000336 -1.045213 1.444401 10 1 0 0.347194 -2.522439 0.461157 11 6 0 -1.607306 0.666150 -0.298370 12 1 0 -2.005176 1.256430 0.516435 13 1 0 -1.311966 1.253261 -1.158702 14 6 0 -1.605983 -0.669073 -0.298544 15 1 0 -2.002685 -1.260356 0.516102 16 1 0 -1.309418 -1.255376 -1.159003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091315 0.000000 3 C 1.343493 2.122529 0.000000 4 H 2.140695 3.102775 1.084176 0.000000 5 H 2.133853 2.494415 1.079979 1.808119 0.000000 6 C 1.457012 2.168922 2.458227 2.761921 3.450305 7 H 2.168923 2.411273 3.393915 3.829826 4.288136 8 C 2.458226 3.393906 2.908629 2.693598 3.980158 9 H 2.761924 3.829828 2.693584 2.090331 3.716968 10 H 3.450301 4.288120 3.980160 3.716988 5.045441 11 C 2.842388 3.538712 2.379475 2.399868 2.797402 12 H 3.376018 4.127060 2.481662 2.218152 2.667885 13 H 2.745702 3.115964 2.480828 2.921787 2.640548 14 C 3.166081 3.967520 3.089556 2.924133 3.816019 15 H 3.881171 4.806214 3.671331 3.190830 4.451457 16 H 3.345539 3.969415 3.667492 3.712234 4.430455 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 C 1.343492 2.122528 0.000000 9 H 2.140697 3.102777 1.084174 0.000000 10 H 2.133851 2.494415 1.079978 1.808114 0.000000 11 C 3.166272 3.967813 3.089745 2.924128 3.816288 12 H 3.881339 4.806468 3.671421 3.190729 4.451578 13 H 3.345899 3.969933 3.667811 3.712312 4.430877 14 C 2.842411 3.538799 2.379630 2.399916 2.797679 15 H 3.375917 4.126970 2.481643 2.218134 2.667922 16 H 2.745643 3.115986 2.481014 2.921872 2.640972 11 12 13 14 15 11 C 0.000000 12 H 1.081960 0.000000 13 H 1.082634 1.812908 0.000000 14 C 1.335224 2.128640 2.126426 0.000000 15 H 2.128642 2.516787 3.098440 1.081959 0.000000 16 H 2.126427 3.098442 2.508639 1.082632 1.812904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242015 3.5140699 2.2845887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2892400092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942804857001E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001286202 0.001150451 0.000186670 2 1 0.000020484 -0.000172547 -0.000224077 3 6 0.014527295 0.005848791 0.006196072 4 1 0.000196417 0.000412962 -0.000133367 5 1 0.001889582 0.000576619 0.000882272 6 6 0.001285861 -0.001147796 0.000185302 7 1 0.000019899 0.000172550 -0.000224215 8 6 0.014532149 -0.005819074 0.006193524 9 1 0.000197085 -0.000412572 -0.000133423 10 1 0.001890448 -0.000572826 0.000882263 11 6 -0.016670921 -0.000686688 -0.006452681 12 1 -0.000655504 0.000056769 -0.000302863 13 1 -0.000598139 0.000047437 -0.000151011 14 6 -0.016667770 0.000652837 -0.006450800 15 1 -0.000654879 -0.000058127 -0.000302599 16 1 -0.000598209 -0.000048782 -0.000151067 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670921 RMS 0.005051273 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 = 0.003252522 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82845 # 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 1.235731 0.730820 -0.274518 2 1 0 1.803046 1.205183 -1.077448 3 6 0 0.483925 1.460916 0.563997 4 1 0 0.001289 1.050604 1.443480 5 1 0 0.367306 2.530542 0.472566 6 6 0 1.237187 -0.728519 -0.274486 7 1 0 1.805511 -1.201785 -1.077350 8 6 0 0.486771 -1.460076 0.563999 9 1 0 0.003233 -1.050694 1.443420 10 1 0 0.372272 -2.529932 0.472591 11 6 0 -1.625396 0.665366 -0.305337 12 1 0 -2.014428 1.257229 0.512356 13 1 0 -1.320271 1.253974 -1.161042 14 6 0 -1.624070 -0.668326 -0.305508 15 1 0 -2.011930 -1.261174 0.512026 16 1 0 -1.317725 -1.256107 -1.161344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091587 0.000000 3 C 1.342148 2.121278 0.000000 4 H 2.139540 3.102467 1.083875 0.000000 5 H 2.133377 2.494087 1.079842 1.807445 0.000000 6 C 1.459339 2.168904 2.462536 2.764802 3.454888 7 H 2.168905 2.406969 3.395672 3.831848 4.289631 8 C 2.462535 3.395664 2.920994 2.704200 3.993453 9 H 2.764806 3.831851 2.704189 2.101299 3.728318 10 H 3.454885 4.289617 3.993456 3.728336 5.060476 11 C 2.862042 3.555527 2.416170 2.419271 2.838111 12 H 3.385234 4.135612 2.507174 2.229977 2.701030 13 H 2.755497 3.124817 2.504738 2.927698 2.673241 14 C 3.183871 3.981338 3.119833 2.942018 3.847562 15 H 3.890243 4.812835 3.693477 3.203900 4.476542 16 H 3.354769 3.975449 3.688490 3.720997 4.455076 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 C 1.342147 2.121277 0.000000 9 H 2.139542 3.102469 1.083874 0.000000 10 H 2.133376 2.494086 1.079841 1.807441 0.000000 11 C 3.184062 3.981631 3.120016 2.942014 3.847828 12 H 3.890413 4.813091 3.693564 3.203802 4.476662 13 H 3.355123 3.975962 3.688799 3.721073 4.455491 14 C 2.862058 3.555607 2.416312 2.419312 2.838379 15 H 3.385127 4.135516 2.507144 2.229950 2.701058 16 H 2.755438 3.124837 2.504919 2.927783 2.673660 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082494 1.811663 0.000000 14 C 1.333693 2.128154 2.125904 0.000000 15 H 2.128156 2.518405 3.098954 1.081788 0.000000 16 H 2.125904 3.098955 2.510083 1.082492 1.811660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977661 3.4584008 2.2575143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9560720884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916151329140E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322938 0.000844493 0.000195646 2 1 0.000049645 -0.000153715 -0.000177008 3 6 0.013210980 0.005139114 0.005588464 4 1 0.000275100 0.000430990 -0.000050702 5 1 0.001845859 0.000513314 0.000826879 6 6 0.001322381 -0.000841837 0.000194421 7 1 0.000049122 0.000153785 -0.000177141 8 6 0.013215541 -0.005112244 0.005586379 9 1 0.000275791 -0.000430432 -0.000050765 10 1 0.001846568 -0.000509615 0.000826850 11 6 -0.015316558 -0.000472726 -0.005876167 12 1 -0.000732006 0.000045922 -0.000320663 13 1 -0.000659930 0.000036630 -0.000185482 14 6 -0.015313997 0.000441789 -0.005874730 15 1 -0.000731471 -0.000047417 -0.000320452 16 1 -0.000659962 -0.000038050 -0.000185528 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316558 RMS 0.004608215 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 = 0.002727302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08974 # 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 1.237368 0.731745 -0.274260 2 1 0 1.803950 1.203090 -1.079856 3 6 0 0.499459 1.466819 0.570509 4 1 0 0.005422 1.056734 1.443373 5 1 0 0.393652 2.537892 0.484121 6 6 0 1.238823 -0.729440 -0.274230 7 1 0 1.806407 -1.199691 -1.079760 8 6 0 0.502311 -1.465948 0.570509 9 1 0 0.007376 -1.056815 1.443311 10 1 0 0.398629 -2.537229 0.484145 11 6 0 -1.643477 0.664762 -0.312232 12 1 0 -2.025330 1.257910 0.507704 13 1 0 -1.329981 1.254566 -1.163924 14 6 0 -1.642148 -0.667758 -0.312402 15 1 0 -2.022825 -1.261877 0.507377 16 1 0 -1.327434 -1.256719 -1.164227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091864 0.000000 3 C 1.341074 2.120130 0.000000 4 H 2.138591 3.102065 1.083575 0.000000 5 H 2.132878 2.493322 1.079747 1.806853 0.000000 6 C 1.461186 2.168658 2.466536 2.768006 3.459027 7 H 2.168659 2.402783 3.397320 3.834215 4.290819 8 C 2.466535 3.397313 2.932769 2.715274 4.006245 9 H 2.768009 3.834217 2.715264 2.113550 3.740478 10 H 3.459025 4.290806 4.006249 3.740495 5.075124 11 C 2.881874 3.572645 2.452489 2.440216 2.879703 12 H 3.396104 4.145689 2.534196 2.244973 2.736857 13 H 2.766970 3.135480 2.529854 2.936058 2.708116 14 C 3.201824 3.995578 3.149989 2.961605 3.880093 15 H 3.900557 4.820745 3.716408 3.219601 4.503127 16 H 3.365151 3.982882 3.710056 3.732043 4.480878 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341073 2.120130 0.000000 9 H 2.138593 3.102066 1.083573 0.000000 10 H 2.132876 2.493320 1.079747 1.806849 0.000000 11 C 3.202014 3.995871 3.150168 2.961600 3.880356 12 H 3.900728 4.821002 3.716492 3.219505 4.503245 13 H 3.365500 3.983389 3.710357 3.732115 4.481287 14 C 2.881884 3.572719 2.452619 2.440250 2.879961 15 H 3.395990 4.145587 2.534155 2.244937 2.736878 16 H 2.766911 3.135498 2.530030 2.936143 2.708529 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082372 1.810487 0.000000 14 C 1.332521 2.127816 2.125528 0.000000 15 H 2.127817 2.519789 3.099317 1.081633 0.000000 16 H 2.125528 3.099318 2.511286 1.082370 1.810484 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725323 3.4029150 2.2305770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6194463337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891760832643E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340871 0.000616037 0.000217892 2 1 0.000067296 -0.000135965 -0.000140004 3 6 0.011907096 0.004443993 0.004979146 4 1 0.000323382 0.000426554 0.000009404 5 1 0.001749503 0.000441996 0.000754174 6 6 0.001340210 -0.000613394 0.000216806 7 1 0.000066832 0.000136077 -0.000140132 8 6 0.011911252 -0.004419908 0.004977465 9 1 0.000324067 -0.000425895 0.000009340 10 1 0.001750060 -0.000438488 0.000754137 11 6 -0.013943214 -0.000327611 -0.005294863 12 1 -0.000766704 0.000036306 -0.000322089 13 1 -0.000681581 0.000027666 -0.000202758 14 6 -0.013941214 0.000299585 -0.005293794 15 1 -0.000766258 -0.000037859 -0.000321924 16 1 -0.000681597 -0.000029092 -0.000202800 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943214 RMS 0.004165047 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 = 0.002442487 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35104 # 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 1.239203 0.732481 -0.273952 2 1 0 1.805157 1.201053 -1.081979 3 6 0 0.514842 1.472410 0.576894 4 1 0 0.010629 1.063315 1.444018 5 1 0 0.420848 2.544926 0.495621 6 6 0 1.240657 -0.730173 -0.273923 7 1 0 1.807608 -1.197652 -1.081885 8 6 0 0.517699 -1.471508 0.576892 9 1 0 0.012594 -1.063386 1.443955 10 1 0 0.425833 -2.544209 0.495644 11 6 0 -1.661574 0.664287 -0.319058 12 1 0 -2.037657 1.258484 0.502600 13 1 0 -1.340826 1.255056 -1.167241 14 6 0 -1.660243 -0.667319 -0.319227 15 1 0 -2.035145 -1.262476 0.502276 16 1 0 -1.338280 -1.257232 -1.167543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092141 0.000000 3 C 1.340199 2.119058 0.000000 4 H 2.137818 3.101606 1.083279 0.000000 5 H 2.132347 2.492213 1.079690 1.806352 0.000000 6 C 1.462654 2.168236 2.470237 2.771441 3.462738 7 H 2.168237 2.398707 3.398827 3.836833 4.291680 8 C 2.470236 3.398821 2.943919 2.726601 4.018423 9 H 2.771445 3.836836 2.726593 2.126702 3.753122 10 H 3.462737 4.291669 4.018427 3.753137 5.089138 11 C 2.901929 3.590041 2.488490 2.462504 2.921813 12 H 3.408449 4.157092 2.562526 2.262705 2.774749 13 H 2.779856 3.147602 2.555925 2.946501 2.744516 14 C 3.219981 4.010188 3.180011 2.982607 3.913239 15 H 3.911999 4.829779 3.740001 3.237495 4.530813 16 H 3.376519 3.991451 3.732033 3.744963 4.507444 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119057 0.000000 9 H 2.137820 3.101607 1.083278 0.000000 10 H 2.132346 2.492211 1.079689 1.806349 0.000000 11 C 3.220171 4.010480 3.180185 2.982601 3.913497 12 H 3.912171 4.830037 3.740082 3.237400 4.530928 13 H 3.376863 3.991954 3.732327 3.745031 4.507847 14 C 2.901935 3.590110 2.488610 2.462532 2.922062 15 H 3.408330 4.156984 2.562474 2.262661 2.774761 16 H 2.779796 3.147618 2.556096 2.946584 2.744923 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082266 1.809407 0.000000 14 C 1.331607 2.127571 2.125248 0.000000 15 H 2.127572 2.520961 3.099570 1.081494 0.000000 16 H 2.125249 3.099570 2.512289 1.082265 1.809405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486170 3.3477172 2.2038255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2814911296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869655215968E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001351332 0.000447855 0.000243989 2 1 0.000076265 -0.000119267 -0.000111698 3 6 0.010651769 0.003789199 0.004394144 4 1 0.000350318 0.000405289 0.000052017 5 1 0.001616391 0.000369374 0.000672508 6 6 0.001350644 -0.000445223 0.000243036 7 1 0.000075857 0.000119402 -0.000111817 8 6 0.010655454 -0.003767757 0.004392804 9 1 0.000350975 -0.000404574 0.000051960 10 1 0.001616810 -0.000366136 0.000672465 11 6 -0.012603435 -0.000228076 -0.004730674 12 1 -0.000770848 0.000027963 -0.000312277 13 1 -0.000674555 0.000020428 -0.000207181 14 6 -0.012601924 0.000202852 -0.004729903 15 1 -0.000770486 -0.000029515 -0.000312152 16 1 -0.000674567 -0.000021814 -0.000207219 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603435 RMS 0.003736790 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 = 0.002326905 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61235 # 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 1.241265 0.733067 -0.273578 2 1 0 1.806602 1.199073 -1.083891 3 6 0 0.530094 1.477675 0.583150 4 1 0 0.016811 1.070170 1.445330 5 1 0 0.448486 2.551547 0.506920 6 6 0 1.242718 -0.730756 -0.273551 7 1 0 1.809045 -1.195669 -1.083799 8 6 0 0.532956 -1.476742 0.583147 9 1 0 0.018788 -1.070228 1.445266 10 1 0 0.453479 -2.550775 0.506943 11 6 0 -1.679724 0.663907 -0.325819 12 1 0 -2.051241 1.258959 0.497135 13 1 0 -1.352603 1.255461 -1.170899 14 6 0 -1.678391 -0.666976 -0.325987 15 1 0 -2.048724 -1.262979 0.496813 16 1 0 -1.350057 -1.257661 -1.171203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092416 0.000000 3 C 1.339474 2.118046 0.000000 4 H 2.137188 3.101117 1.082993 0.000000 5 H 2.131794 2.490852 1.079663 1.805944 0.000000 6 C 1.463824 2.167684 2.473648 2.775019 3.466042 7 H 2.167685 2.394744 3.400178 3.839613 4.292219 8 C 2.473649 3.400173 2.954418 2.737978 4.029895 9 H 2.775023 3.839615 2.737972 2.140399 3.765951 10 H 3.466041 4.292209 4.029899 3.765965 5.102324 11 C 2.922275 3.607706 2.524231 2.486011 2.964105 12 H 3.422158 4.169674 2.592012 2.282883 2.814164 13 H 2.793963 3.160905 2.582754 2.958763 2.781877 14 C 3.238404 4.025138 3.209901 3.004821 3.946673 15 H 3.924504 4.839820 3.764165 3.257254 4.559250 16 H 3.388758 4.000957 3.754302 3.759437 4.534415 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118045 0.000000 9 H 2.137189 3.101117 1.082992 0.000000 10 H 2.131793 2.490850 1.079662 1.805941 0.000000 11 C 3.238593 4.025428 3.210070 3.004814 3.946926 12 H 3.924677 4.840079 3.764244 3.257159 4.559363 13 H 3.389098 4.001455 3.754589 3.759503 4.534812 14 C 2.922276 3.607771 2.524342 2.486034 2.964345 15 H 3.422034 4.169562 2.591952 2.282831 2.814168 16 H 2.793903 3.160919 2.582920 2.958847 2.782276 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082176 1.808438 0.000000 14 C 1.330883 2.127386 2.125036 0.000000 15 H 2.127386 2.521939 3.099740 1.081372 0.000000 16 H 2.125036 3.099740 2.513123 1.082175 1.808436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260927 3.2928472 2.1772789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9435884888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.849786445625E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359588 0.000325363 0.000268399 2 1 0.000079108 -0.000103501 -0.000090420 3 6 0.009463687 0.003185640 0.003846327 4 1 0.000362741 0.000372131 0.000081706 5 1 0.001460182 0.000300114 0.000587956 6 6 0.001358921 -0.000322735 0.000267574 7 1 0.000078751 0.000103646 -0.000090531 8 6 0.009466866 -0.003166669 0.003845267 9 1 0.000363351 -0.000371392 0.000081658 10 1 0.001460479 -0.000297194 0.000587910 11 6 -0.011325895 -0.000158985 -0.004195477 12 1 -0.000753491 0.000020911 -0.000295284 13 1 -0.000648139 0.000014739 -0.000202457 14 6 -0.011324789 0.000136407 -0.004194941 15 1 -0.000753206 -0.000022421 -0.000295193 16 1 -0.000648153 -0.000016053 -0.000202493 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325895 RMS 0.003331447 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 = 0.002320701 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87366 # 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 1.243597 0.733536 -0.273129 2 1 0 1.808233 1.197158 -1.085658 3 6 0 0.545227 1.482597 0.589279 4 1 0 0.023926 1.077128 1.447254 5 1 0 0.476184 2.557679 0.517899 6 6 0 1.245049 -0.731220 -0.273103 7 1 0 1.810670 -1.193752 -1.085568 8 6 0 0.548094 -1.481634 0.589273 9 1 0 0.025914 -1.077172 1.447189 10 1 0 0.481183 -2.556852 0.517921 11 6 0 -1.697963 0.663598 -0.332518 12 1 0 -2.065964 1.259343 0.491375 13 1 0 -1.365154 1.255795 -1.174823 14 6 0 -1.696629 -0.666703 -0.332684 15 1 0 -2.063441 -1.263392 0.491054 16 1 0 -1.362608 -1.258021 -1.175128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092686 0.000000 3 C 1.338866 2.117090 0.000000 4 H 2.136673 3.100613 1.082720 0.000000 5 H 2.131231 2.489330 1.079659 1.805622 0.000000 6 C 1.464756 2.167040 2.476780 2.778649 3.468961 7 H 2.167041 2.390911 3.401367 3.842465 4.292457 8 C 2.476780 3.401363 2.964232 2.749208 4.040583 9 H 2.778653 3.842467 2.749202 2.154300 3.778685 10 H 3.468960 4.292449 4.040587 3.778697 5.114533 11 C 2.942991 3.625647 2.559760 2.510676 3.006271 12 H 3.437170 4.183336 2.622546 2.305330 2.854627 13 H 2.809162 3.175181 2.610182 2.972668 2.819705 14 C 3.257168 4.040421 3.239664 3.028107 3.980106 15 H 3.938046 4.850793 3.788833 3.278636 4.588137 16 H 3.401795 4.011252 3.776765 3.775219 4.561475 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117090 0.000000 9 H 2.136675 3.100614 1.082719 0.000000 10 H 2.131230 2.489328 1.079658 1.805620 0.000000 11 C 3.257356 4.040710 3.239828 3.028099 3.980354 12 H 3.938220 4.851052 3.788909 3.278541 4.588246 13 H 3.402130 4.011746 3.777045 3.775282 4.561866 14 C 2.942989 3.625708 2.559863 2.510694 3.006502 15 H 3.437041 4.183219 2.622478 2.305271 2.854623 16 H 2.809101 3.175192 2.610344 2.972750 2.820096 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082099 1.807585 0.000000 14 C 1.330302 2.127237 2.124870 0.000000 15 H 2.127237 2.522736 3.099848 1.081266 0.000000 16 H 2.124870 3.099848 2.513817 1.082098 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050148 3.2383069 2.1509413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6066484514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.832061307989E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367230 0.000236689 0.000287776 2 1 0.000077844 -0.000088572 -0.000074498 3 6 0.008352164 0.002636853 0.003341591 4 1 0.000365197 0.000331175 0.000101909 5 1 0.001292172 0.000237208 0.000504850 6 6 0.001366612 -0.000234057 0.000287072 7 1 0.000077536 0.000088716 -0.000074597 8 6 0.008354823 -0.002620168 0.003340758 9 1 0.000365745 -0.000330432 0.000101873 10 1 0.001292366 -0.000234630 0.000504803 11 6 -0.010125556 -0.000110555 -0.003695396 12 1 -0.000721447 0.000015130 -0.000274057 13 1 -0.000609334 0.000010372 -0.000191506 14 6 -0.010124771 0.000090437 -0.003695045 15 1 -0.000721229 -0.000016571 -0.000273993 16 1 -0.000609352 -0.000011595 -0.000191541 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125556 RMS 0.002953111 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 = 0.002372475 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13497 # 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 1.246248 0.733910 -0.272596 2 1 0 1.810014 1.195324 -1.087334 3 6 0 0.560245 1.487154 0.595279 4 1 0 0.031965 1.084021 1.449757 5 1 0 0.503583 2.563265 0.528456 6 6 0 1.247699 -0.731589 -0.272571 7 1 0 1.812444 -1.191914 -1.087246 8 6 0 0.563117 -1.486160 0.595273 9 1 0 0.033965 -1.084049 1.449691 10 1 0 0.508588 -2.562383 0.528477 11 6 0 -1.716327 0.663344 -0.339155 12 1 0 -2.081739 1.259644 0.485369 13 1 0 -1.378361 1.256072 -1.178946 14 6 0 -1.714991 -0.666486 -0.339321 15 1 0 -2.079212 -1.263725 0.485049 16 1 0 -1.375815 -1.258323 -1.179251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092946 0.000000 3 C 1.338351 2.116193 0.000000 4 H 2.136249 3.100109 1.082464 0.000000 5 H 2.130675 2.487730 1.079671 1.805376 0.000000 6 C 1.465500 2.166340 2.479632 2.782240 3.471515 7 H 2.166340 2.387238 3.402396 3.845305 4.292433 8 C 2.479633 3.402392 2.973316 2.760090 4.050414 9 H 2.782244 3.845307 2.760086 2.168070 3.791057 10 H 3.471514 4.292425 4.050417 3.791067 5.125650 11 C 2.964162 3.643879 2.595113 2.536474 3.048024 12 H 3.453463 4.198008 2.654039 2.329943 2.895717 13 H 2.825366 3.190269 2.638080 2.988093 2.857567 14 C 3.276355 4.056047 3.269303 3.052365 4.013278 15 H 3.952627 4.862652 3.813951 3.301460 4.617203 16 H 3.415587 4.022231 3.799334 3.792111 4.588348 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116193 0.000000 9 H 2.136251 3.100109 1.082464 0.000000 10 H 2.130674 2.487728 1.079671 1.805374 0.000000 11 C 3.276541 4.056334 3.269463 3.052355 4.013520 12 H 3.952801 4.862912 3.814024 3.301365 4.617309 13 H 3.415918 4.022720 3.799608 3.792171 4.588732 14 C 2.964157 3.643936 2.595209 2.536488 3.048246 15 H 3.453331 4.197888 2.653965 2.329878 2.895705 16 H 2.825304 3.190278 2.638238 2.988175 2.857951 11 12 13 14 15 11 C 0.000000 12 H 1.081174 0.000000 13 H 1.082033 1.806847 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.127109 2.523370 3.099911 1.081175 0.000000 16 H 2.124739 3.099911 2.514396 1.082033 1.806846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854375 3.1840808 2.1248115 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2713135097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000335 0.000000 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) = 0.816357202553E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373376 0.000172652 0.000300147 2 1 0.000074137 -0.000074442 -0.000062444 3 6 0.007321584 0.002143068 0.002882123 4 1 0.000360412 0.000285779 0.000114946 5 1 0.001121543 0.000182363 0.000426269 6 6 0.001372817 -0.000170013 0.000299553 7 1 0.000073873 0.000074580 -0.000062532 8 6 0.007323730 -0.002128483 0.002881472 9 1 0.000360888 -0.000285047 0.000114920 10 1 0.001121655 -0.000180132 0.000426223 11 6 -0.009009408 -0.000076399 -0.003233230 12 1 -0.000679706 0.000010542 -0.000250655 13 1 -0.000563231 0.000007088 -0.000176562 14 6 -0.009008872 0.000058550 -0.003233021 15 1 -0.000679545 -0.000011896 -0.000250613 16 1 -0.000563253 -0.000008210 -0.000176596 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009408 RMS 0.002603685 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 = 0.002440826 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39627 # 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 1.249272 0.734210 -0.271977 2 1 0 1.811924 1.193591 -1.088962 3 6 0 0.575144 1.491317 0.601151 4 1 0 0.040938 1.090682 1.452816 5 1 0 0.530352 2.568263 0.538511 6 6 0 1.250722 -0.731882 -0.271953 7 1 0 1.814349 -1.190177 -1.088876 8 6 0 0.578019 -1.490294 0.601143 9 1 0 0.042948 -1.090691 1.452750 10 1 0 0.535360 -2.567328 0.538531 11 6 0 -1.734849 0.663133 -0.345730 12 1 0 -2.098503 1.259870 0.479154 13 1 0 -1.392129 1.256301 -1.183209 14 6 0 -1.733513 -0.666311 -0.345896 15 1 0 -2.095973 -1.263984 0.478836 16 1 0 -1.389584 -1.258580 -1.183515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093194 0.000000 3 C 1.337914 2.115360 0.000000 4 H 2.135897 3.099616 1.082228 0.000000 5 H 2.130138 2.486125 1.079696 1.805194 0.000000 6 C 1.466093 2.165617 2.482203 2.785704 3.473722 7 H 2.165618 2.383769 3.403268 3.848052 4.292192 8 C 2.482203 3.403265 2.981612 2.770422 4.059320 9 H 2.785707 3.848054 2.770418 2.181374 3.802807 10 H 3.473722 4.292185 4.059323 3.802815 5.135593 11 C 2.985879 3.662429 2.630312 2.563393 3.089100 12 H 3.471040 4.213647 2.686417 2.356661 2.937055 13 H 2.842521 3.206053 2.666333 3.004952 2.895082 14 C 3.296048 4.072040 3.298811 3.077509 4.045952 15 H 3.968269 4.875379 3.839467 3.325579 4.646209 16 H 3.430113 4.033824 3.821926 3.809943 4.614787 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337914 2.115360 0.000000 9 H 2.135898 3.099616 1.082228 0.000000 10 H 2.130137 2.486123 1.079695 1.805193 0.000000 11 C 3.296232 4.072325 3.298966 3.077498 4.046189 12 H 3.968444 4.875639 3.839538 3.325483 4.646311 13 H 3.430440 4.034310 3.822195 3.809999 4.615164 14 C 2.985871 3.662483 2.630401 2.563404 3.089314 15 H 3.470905 4.213524 2.686337 2.356591 2.937036 16 H 2.842459 3.206060 2.666488 3.005034 2.895458 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081978 1.806219 0.000000 14 C 1.329445 2.126993 2.124634 0.000000 15 H 2.126993 2.523855 3.099939 1.081098 0.000000 16 H 2.124634 3.099939 2.514882 1.081977 1.806218 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674216 3.1301511 2.0988897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9381039153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802532685311E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-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=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375665 0.000126343 0.000304461 2 1 0.000069335 -0.000061159 -0.000052992 3 6 0.006373802 0.001703577 0.002468113 4 1 0.000349891 0.000238726 0.000122223 5 1 0.000955617 0.000136236 0.000354399 6 6 0.001375169 -0.000123700 0.000303967 7 1 0.000069114 0.000061288 -0.000053068 8 6 0.006375455 -0.001690908 0.002467605 9 1 0.000350287 -0.000238017 0.000122205 10 1 0.000955666 -0.000134341 0.000354356 11 6 -0.007979800 -0.000052260 -0.002809878 12 1 -0.000631936 0.000007017 -0.000226495 13 1 -0.000513483 0.000004656 -0.000159309 14 6 -0.007979455 0.000036489 -0.002809775 15 1 -0.000631821 -0.000008274 -0.000226470 16 1 -0.000513507 -0.000005674 -0.000159341 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979800 RMS 0.002283829 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 = 0.002496108 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65758 # 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 1.252728 0.734449 -0.271270 2 1 0 1.813964 1.191986 -1.090569 3 6 0 0.589907 1.495052 0.606890 4 1 0 0.050847 1.096942 1.456407 5 1 0 0.556191 2.572644 0.548009 6 6 0 1.254176 -0.732115 -0.271247 7 1 0 1.816382 -1.188569 -1.090485 8 6 0 0.592785 -1.493999 0.606881 9 1 0 0.052868 -1.096931 1.456340 10 1 0 0.561202 -2.571657 0.548028 11 6 0 -1.753559 0.662956 -0.352237 12 1 0 -2.116206 1.260030 0.472763 13 1 0 -1.406383 1.256492 -1.187556 14 6 0 -1.752222 -0.666171 -0.352403 15 1 0 -2.113673 -1.264179 0.472446 16 1 0 -1.403839 -1.258799 -1.187863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093424 0.000000 3 C 1.337541 2.114600 0.000000 4 H 2.135600 3.099145 1.082015 0.000000 5 H 2.129635 2.484582 1.079726 1.805064 0.000000 6 C 1.466564 2.164905 2.484482 2.788949 3.475600 7 H 2.164906 2.380556 3.403990 3.850628 4.291791 8 C 2.484482 3.403987 2.989052 2.779994 4.067234 9 H 2.788952 3.850630 2.779991 2.193874 3.813683 10 H 3.475600 4.291786 4.067236 3.813691 5.144304 11 C 3.008226 3.681335 2.665359 2.591413 3.129265 12 H 3.489919 4.230233 2.719608 2.385429 2.978309 13 H 2.860590 3.222452 2.694832 3.023163 2.931917 14 C 3.316329 4.088437 3.328167 3.103453 4.077920 15 H 3.985007 4.888977 3.865330 3.350853 4.674943 16 H 3.445362 4.045994 3.844457 3.828549 4.640573 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114599 0.000000 9 H 2.135601 3.099145 1.082014 0.000000 10 H 2.129634 2.484580 1.079726 1.805063 0.000000 11 C 3.316512 4.088721 3.328317 3.103439 4.078151 12 H 3.985181 4.889236 3.865397 3.350756 4.675041 13 H 3.445686 4.046475 3.844721 3.828603 4.640944 14 C 3.008216 3.681386 2.665443 2.591420 3.129471 15 H 3.489782 4.230107 2.719523 2.385355 2.978282 16 H 2.860528 3.222458 2.694983 3.023244 2.932286 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805691 0.000000 14 C 1.329127 2.126883 2.124551 0.000000 15 H 2.126884 2.524211 3.099943 1.081035 0.000000 16 H 2.124551 3.099943 2.515292 1.081930 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510357 3.0765096 2.0731808 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6075155392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790434935756E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371031 0.000092701 0.000300461 2 1 0.000064501 -0.000048846 -0.000045115 3 6 0.005509361 0.001317701 0.002098584 4 1 0.000334453 0.000192366 0.000124547 5 1 0.000800069 0.000098709 0.000290705 6 6 0.001370596 -0.000090065 0.000300057 7 1 0.000064318 0.000048965 -0.000045181 8 6 0.005510554 -0.001306769 0.002098189 9 1 0.000334770 -0.000191690 0.000124535 10 1 0.000800071 -0.000097127 0.000290666 11 6 -0.007036403 -0.000035226 -0.002425161 12 1 -0.000580885 0.000004392 -0.000202554 13 1 -0.000462704 0.000002873 -0.000141012 14 6 -0.007036200 0.000021347 -0.002425136 15 1 -0.000580804 -0.000005546 -0.000202542 16 1 -0.000462728 -0.000003785 -0.000141043 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036403 RMS 0.001993466 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 = 0.002520525 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91888 # 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 1.256670 0.734639 -0.270480 2 1 0 1.816156 1.190540 -1.092165 3 6 0 0.604511 1.498322 0.612491 4 1 0 0.061672 1.102637 1.460492 5 1 0 0.580847 2.576391 0.556923 6 6 0 1.258117 -0.732298 -0.270458 7 1 0 1.818569 -1.187118 -1.092083 8 6 0 0.607392 -1.497240 0.612481 9 1 0 0.063703 -1.102605 1.460425 10 1 0 0.585859 -2.575355 0.556940 11 6 0 -1.772477 0.662806 -0.358668 12 1 0 -2.134802 1.260133 0.466225 13 1 0 -1.421053 1.256652 -1.191935 14 6 0 -1.771140 -0.666058 -0.358834 15 1 0 -2.132267 -1.264319 0.465907 16 1 0 -1.418510 -1.258988 -1.192244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093634 0.000000 3 C 1.337221 2.113922 0.000000 4 H 2.135347 3.098709 1.081825 0.000000 5 H 2.129174 2.483156 1.079760 1.804973 0.000000 6 C 1.466938 2.164235 2.486456 2.791891 3.477165 7 H 2.164235 2.377659 3.404570 3.852961 4.291291 8 C 2.486457 3.404568 2.995563 2.788601 4.074096 9 H 2.791893 3.852962 2.788599 2.205243 3.823449 10 H 3.477165 4.291287 4.074098 3.823455 5.151749 11 C 3.031281 3.700649 2.700242 2.620476 3.168319 12 H 3.510123 4.247763 2.753536 2.416169 3.019191 13 H 2.879545 3.239421 2.723466 3.042625 2.967798 14 C 3.337273 4.105291 3.357339 3.130084 4.109005 15 H 4.002873 4.903464 3.891481 3.377137 4.703225 16 H 3.461327 4.058727 3.866838 3.847755 4.665527 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.135348 3.098709 1.081825 0.000000 10 H 2.129173 2.483154 1.079760 1.804973 0.000000 11 C 3.337453 4.105572 3.357485 3.130068 4.109230 12 H 4.003047 4.903723 3.891546 3.377038 4.703318 13 H 3.461646 4.059204 3.867096 3.847805 4.665891 14 C 3.031269 3.700698 2.700320 2.620481 3.168517 15 H 3.509984 4.247634 2.753447 2.416092 3.019158 16 H 2.879483 3.239425 2.723615 3.042706 2.968159 11 12 13 14 15 11 C 0.000000 12 H 1.080984 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126777 2.124484 0.000000 15 H 2.126778 2.524454 3.099929 1.080984 0.000000 16 H 2.124484 3.099929 2.515641 1.081890 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363518 3.0231670 2.0476968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2800745566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.779905506989E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356368 0.000068056 0.000288684 2 1 0.000060416 -0.000037685 -0.000038038 3 6 0.004728035 0.000985042 0.001771776 4 1 0.000314654 0.000148711 0.000122437 5 1 0.000659013 0.000069098 0.000235949 6 6 0.001355988 -0.000065446 0.000288354 7 1 0.000060267 0.000037796 -0.000038094 8 6 0.004728821 -0.000975671 0.001771470 9 1 0.000314894 -0.000148075 0.000122431 10 1 0.000658983 -0.000067799 0.000235913 11 6 -0.006177381 -0.000023263 -0.002078291 12 1 -0.000528678 0.000002496 -0.000179521 13 1 -0.000412727 0.000001568 -0.000122603 14 6 -0.006177270 0.000011096 -0.002078317 15 1 -0.000528626 -0.000003545 -0.000179518 16 1 -0.000412754 -0.000002378 -0.000122632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177381 RMS 0.001732028 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 = 0.002507860 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18018 # 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 1.261150 0.734791 -0.269614 2 1 0 1.818550 1.189280 -1.093739 3 6 0 0.618925 1.501093 0.617944 4 1 0 0.073355 1.107618 1.465009 5 1 0 0.604125 2.579499 0.565258 6 6 0 1.262596 -0.732441 -0.269593 7 1 0 1.820958 -1.185855 -1.093660 8 6 0 0.621809 -1.499983 0.617933 9 1 0 0.075393 -1.107562 1.464942 10 1 0 0.609138 -2.578417 0.565274 11 6 0 -1.791614 0.662677 -0.365007 12 1 0 -2.154251 1.260188 0.459565 13 1 0 -1.436077 1.256787 -1.196295 14 6 0 -1.790277 -0.665967 -0.365173 15 1 0 -2.151714 -1.264413 0.459248 16 1 0 -1.433535 -1.259153 -1.196605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093818 0.000000 3 C 1.336949 2.113336 0.000000 4 H 2.135128 3.098317 1.081660 0.000000 5 H 2.128765 2.481895 1.079793 1.804911 0.000000 6 C 1.467233 2.163635 2.488113 2.794451 3.478434 7 H 2.163635 2.375136 3.405020 3.854986 4.290755 8 C 2.488114 3.405018 3.001077 2.796055 4.079860 9 H 2.794453 3.854987 2.796053 2.215181 3.831893 10 H 3.478434 4.290751 4.079862 3.831898 5.157918 11 C 3.055105 3.720436 2.734928 2.650479 3.206113 12 H 3.531672 4.266255 2.788122 2.448759 3.059475 13 H 2.899354 3.256943 2.752124 3.063197 3.002509 14 C 3.358937 4.122667 3.386284 3.157260 4.139071 15 H 4.021902 4.918880 3.917863 3.404265 4.730914 16 H 3.477995 4.072034 3.888976 3.867365 4.689506 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135129 3.098317 1.081660 0.000000 10 H 2.128764 2.481894 1.079793 1.804910 0.000000 11 C 3.359116 4.122946 3.386426 3.157242 4.139290 12 H 4.022074 4.919138 3.917924 3.404164 4.731002 13 H 3.478310 4.072507 3.889229 3.867412 4.689864 14 C 3.055092 3.720483 2.735002 2.650481 3.206304 15 H 3.531531 4.266124 2.788028 2.448679 3.059436 16 H 2.899293 3.256946 2.752269 3.063279 3.002863 11 12 13 14 15 11 C 0.000000 12 H 1.080945 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126674 2.124431 0.000000 15 H 2.126675 2.524602 3.099905 1.080946 0.000000 16 H 2.124431 3.099904 2.515941 1.081856 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234352 2.9701588 2.0224554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9563493219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770785164517E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329191 0.000049829 0.000270488 2 1 0.000057540 -0.000027871 -0.000031280 3 6 0.004028877 0.000705235 0.001485250 4 1 0.000291077 0.000109424 0.000116389 5 1 0.000535058 0.000046381 0.000190210 6 6 0.001328857 -0.000047270 0.000270219 7 1 0.000057421 0.000027976 -0.000031325 8 6 0.004029313 -0.000697256 0.001485014 9 1 0.000291246 -0.000108836 0.000116385 10 1 0.000535009 -0.000045330 0.000190178 11 6 -0.005400020 -0.000014898 -0.001768079 12 1 -0.000476989 0.000001160 -0.000157892 13 1 -0.000364810 0.000000606 -0.000104746 14 6 -0.005399975 0.000004275 -0.001768141 15 1 -0.000476958 -0.000002105 -0.000157897 16 1 -0.000364836 -0.000001321 -0.000104774 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400020 RMS 0.001498546 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 = 0.002463275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44147 # 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 1.266208 0.734911 -0.268682 2 1 0 1.821227 1.188233 -1.095260 3 6 0 0.633115 1.503342 0.623235 4 1 0 0.085787 1.111764 1.469867 5 1 0 0.625906 2.581976 0.573046 6 6 0 1.267652 -0.732552 -0.268661 7 1 0 1.823630 -1.184802 -1.095182 8 6 0 0.636000 -1.502204 0.623224 9 1 0 0.087832 -1.111682 1.469799 10 1 0 0.630918 -2.580851 0.573061 11 6 0 -1.810972 0.662567 -0.371237 12 1 0 -2.174511 1.260204 0.452809 13 1 0 -1.451387 1.256902 -1.200583 14 6 0 -1.809635 -0.665895 -0.371403 15 1 0 -2.171973 -1.264469 0.452492 16 1 0 -1.448846 -1.259297 -1.200894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093974 0.000000 3 C 1.336716 2.112849 0.000000 4 H 2.134938 3.097979 1.081520 0.000000 5 H 2.128412 2.480838 1.079825 1.804865 0.000000 6 C 1.467464 2.163128 2.489445 2.796566 3.479425 7 H 2.163128 2.373036 3.405350 3.856655 4.290238 8 C 2.489446 3.405349 3.005547 2.802207 4.084500 9 H 2.796568 3.856656 2.802205 2.223447 3.838854 10 H 3.479425 4.290235 4.084501 3.838858 5.162829 11 C 3.079738 3.740776 2.769375 2.681257 3.242557 12 H 3.554579 4.285747 2.823283 2.483021 3.099012 13 H 2.919972 3.275029 2.780683 3.084684 3.035907 14 C 3.381363 4.140642 3.414955 3.184803 4.168034 15 H 4.042116 4.935274 3.944420 3.432057 4.757920 16 H 3.495341 4.085945 3.910778 3.887158 4.712413 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336716 2.112849 0.000000 9 H 2.134938 3.097979 1.081520 0.000000 10 H 2.128412 2.480836 1.079825 1.804865 0.000000 11 C 3.381539 4.140919 3.415092 3.184781 4.168247 12 H 4.042287 4.935531 3.944478 3.431954 4.758003 13 H 3.495652 4.086413 3.911025 3.887201 4.712765 14 C 3.079724 3.740821 2.769445 2.681256 3.242741 15 H 3.554437 4.285615 2.823186 2.482938 3.098967 16 H 2.919912 3.275031 2.780826 3.084765 3.036254 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126573 2.124389 0.000000 15 H 2.126574 2.524674 3.099873 1.080917 0.000000 16 H 2.124389 3.099873 2.516201 1.081828 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123302 2.9175469 1.9974764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6369193497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.762918173500E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001288147 0.000036230 0.000247949 2 1 0.000056005 -0.000019568 -0.000024639 3 6 0.003410028 0.000477445 0.001235960 4 1 0.000264501 0.000075763 0.000107044 5 1 0.000429340 0.000029409 0.000152909 6 6 0.001287859 -0.000033748 0.000247735 7 1 0.000055914 0.000019670 -0.000024675 8 6 0.003410176 -0.000470693 0.001235776 9 1 0.000264609 -0.000075230 0.000107040 10 1 0.000429279 -0.000028567 0.000152882 11 6 -0.004701042 -0.000009060 -0.001493041 12 1 -0.000427141 0.000000233 -0.000138020 13 1 -0.000319745 -0.000000120 -0.000087871 14 6 -0.004701039 -0.000000179 -0.001493123 15 1 -0.000427123 -0.000001079 -0.000138028 16 1 -0.000319769 -0.000000505 -0.000087897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701042 RMS 0.001291687 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 = 0.002400170 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70276 # 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 1.271870 0.735007 -0.267692 2 1 0 1.824291 1.187412 -1.096675 3 6 0 0.647044 1.505062 0.628347 4 1 0 0.098813 1.115000 1.474945 5 1 0 0.646151 2.583847 0.580340 6 6 0 1.273313 -0.732636 -0.267672 7 1 0 1.826690 -1.183976 -1.096599 8 6 0 0.649929 -1.503896 0.628334 9 1 0 0.100862 -1.114892 1.474878 10 1 0 0.651160 -2.582682 0.580353 11 6 0 -1.830544 0.662471 -0.377334 12 1 0 -2.195551 1.260188 0.445979 13 1 0 -1.466909 1.257000 -1.204743 14 6 0 -1.829207 -0.665837 -0.377501 15 1 0 -2.193013 -1.264495 0.445661 16 1 0 -1.464369 -1.259426 -1.205055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.336517 2.112466 0.000000 4 H 2.134770 3.097700 1.081404 0.000000 5 H 2.128119 2.480005 1.079852 1.804829 0.000000 6 C 1.467643 2.162731 2.490453 2.798200 3.480160 7 H 2.162731 2.371389 3.405573 3.857938 4.289788 8 C 2.490454 3.405572 3.008960 2.806973 4.088027 9 H 2.798202 3.857939 2.806972 2.229893 3.844243 10 H 3.480160 4.289786 4.088028 3.844246 5.166531 11 C 3.105198 3.761760 2.803534 2.712589 3.277627 12 H 3.578848 4.306299 2.858946 2.518721 3.137738 13 H 2.941335 3.293709 2.809013 3.106828 3.067909 14 C 3.404571 4.159302 3.443306 3.212506 4.195867 15 H 4.063532 4.952714 3.971114 3.460330 4.784216 16 H 3.513320 4.100494 3.932153 3.906896 4.734203 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.134770 3.097701 1.081404 0.000000 10 H 2.128119 2.480003 1.079852 1.804829 0.000000 11 C 3.404744 4.159576 3.443438 3.212481 4.196074 12 H 4.063701 4.952970 3.971168 3.460224 4.784294 13 H 3.513627 4.100958 3.932395 3.906936 4.734548 14 C 3.105182 3.761802 2.803599 2.712586 3.277804 15 H 3.578706 4.306166 2.858847 2.518636 3.137687 16 H 2.941275 3.293710 2.809153 3.106908 3.068249 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804387 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.126476 2.524684 3.099838 1.080898 0.000000 16 H 2.124357 3.099838 2.516428 1.081805 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030435 2.8654164 1.9727766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3223083031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.756156039740E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233341 0.000026014 0.000223554 2 1 0.000055656 -0.000012867 -0.000018154 3 6 0.002868434 0.000299782 0.001020377 4 1 0.000235930 0.000048495 0.000095260 5 1 0.000341630 0.000017091 0.000122935 6 6 0.001233097 -0.000023636 0.000223391 7 1 0.000055587 0.000012968 -0.000018183 8 6 0.002868360 -0.000294104 0.001020232 9 1 0.000235988 -0.000048019 0.000095256 10 1 0.000341564 -0.000016421 0.000122913 11 6 -0.004076662 -0.000004960 -0.001251372 12 1 -0.000380143 -0.000000416 -0.000120144 13 1 -0.000277968 -0.000000696 -0.000072211 14 6 -0.004076688 -0.000003047 -0.001251465 15 1 -0.000380136 -0.000000337 -0.000120154 16 1 -0.000277991 0.000000153 -0.000072236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076688 RMS 0.001109764 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 = 0.002334331 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96405 # 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 1.278149 0.735082 -0.266649 2 1 0 1.827865 1.186818 -1.097917 3 6 0 0.660681 1.506273 0.633255 4 1 0 0.112233 1.117315 1.480102 5 1 0 0.664899 2.585157 0.587192 6 6 0 1.279591 -0.732700 -0.266631 7 1 0 1.830260 -1.183375 -1.097843 8 6 0 0.663566 -1.505080 0.633241 9 1 0 0.114284 -1.117180 1.480034 10 1 0 0.669906 -2.583955 0.587204 11 6 0 -1.850316 0.662387 -0.383275 12 1 0 -2.217351 1.260148 0.439088 13 1 0 -1.482555 1.257084 -1.208713 14 6 0 -1.848979 -0.665792 -0.383442 15 1 0 -2.214812 -1.264498 0.438770 16 1 0 -1.480017 -1.259540 -1.209027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094193 0.000000 3 C 1.336349 2.112185 0.000000 4 H 2.134620 3.097484 1.081311 0.000000 5 H 2.127885 2.479402 1.079875 1.804796 0.000000 6 C 1.467783 2.162450 2.491152 2.799349 3.480666 7 H 2.162450 2.370195 3.405704 3.858833 4.289434 8 C 2.491153 3.405704 3.011354 2.810355 4.090496 9 H 2.799350 3.858834 2.810354 2.234496 3.848070 10 H 3.480666 4.289433 4.090497 3.848073 5.169114 11 C 3.131481 3.783484 2.837355 2.744217 3.311368 12 H 3.604480 4.327994 2.895056 2.555596 3.175681 13 H 2.963352 3.313019 2.836971 3.129315 3.098486 14 C 3.428559 4.178734 3.471301 3.240157 4.222603 15 H 4.086161 4.971277 3.997932 3.488917 4.809845 16 H 3.531865 4.115713 3.953013 3.926336 4.754867 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112185 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479401 1.079875 1.804796 0.000000 11 C 3.428729 4.179005 3.471428 3.240128 4.222805 12 H 4.086329 4.971531 3.997982 3.488808 4.809919 13 H 3.532168 4.116173 3.953250 3.926371 4.755207 14 C 3.131464 3.783525 2.837416 2.744211 3.311538 15 H 3.604338 4.327860 2.894954 2.555508 3.175626 16 H 2.963293 3.313019 2.837109 3.129395 3.098820 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.126382 2.524647 3.099803 1.080887 0.000000 16 H 2.124333 3.099803 2.516626 1.081786 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955295 2.8138689 1.9483628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0128997753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.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) = 0.750360494324E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166344 0.000018311 0.000199745 2 1 0.000056126 -0.000007758 -0.000012012 3 6 0.002399660 0.000168790 0.000834719 4 1 0.000206520 0.000027819 0.000082047 5 1 0.000270581 0.000008496 0.000098883 6 6 0.001166138 -0.000016062 0.000199621 7 1 0.000056077 0.000007860 -0.000012031 8 6 0.002399435 -0.000164039 0.000834602 9 1 0.000206539 -0.000027402 0.000082042 10 1 0.000270516 -0.000007967 0.000098866 11 6 -0.003522577 -0.000002008 -0.001040929 12 1 -0.000336710 -0.000000900 -0.000104412 13 1 -0.000239651 -0.000001194 -0.000057835 14 6 -0.003522616 -0.000004907 -0.001041026 15 1 -0.000336709 0.000000234 -0.000104424 16 1 -0.000239671 0.000000726 -0.000057857 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522616 RMS 0.000950798 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 = 0.002279195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22534 # 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 1.285043 0.735143 -0.265552 2 1 0 1.832078 1.186436 -1.098912 3 6 0 0.674000 1.507021 0.637928 4 1 0 0.125825 1.118768 1.485183 5 1 0 0.682257 2.585975 0.593637 6 6 0 1.286484 -0.732747 -0.265534 7 1 0 1.834471 -1.182986 -1.098839 8 6 0 0.676882 -1.505802 0.637914 9 1 0 0.127877 -1.118606 1.485115 10 1 0 0.687260 -2.584738 0.593648 11 6 0 -1.870269 0.662312 -0.389034 12 1 0 -2.239912 1.260091 0.432142 13 1 0 -1.498219 1.257156 -1.212424 14 6 0 -1.868932 -0.665756 -0.389202 15 1 0 -2.237374 -1.264486 0.431823 16 1 0 -1.495682 -1.259642 -1.212739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 C 1.336206 2.111998 0.000000 4 H 2.134486 3.097326 1.081239 0.000000 5 H 2.127707 2.479016 1.079894 1.804762 0.000000 6 C 1.467890 2.162280 2.491574 2.800044 3.480973 7 H 2.162280 2.369424 3.405759 3.859368 4.289188 8 C 2.491574 3.405758 3.012824 2.812454 4.092020 9 H 2.800045 3.859368 2.812454 2.237375 3.850453 10 H 3.480973 4.289187 4.092020 3.850455 5.170715 11 C 3.158566 3.806049 2.870799 2.775866 3.343876 12 H 3.631481 4.350938 2.931587 2.593372 3.212962 13 H 2.985902 3.332982 2.864397 3.151786 3.127634 14 C 3.453312 4.199022 3.498922 3.267553 4.248328 15 H 4.110020 4.991053 4.024900 3.517694 4.834922 16 H 3.550881 4.131615 3.973275 3.945238 4.774430 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804762 0.000000 11 C 3.453480 4.199291 3.499045 3.267520 4.248523 12 H 4.110185 4.991305 4.024947 3.517581 4.834991 13 H 3.551180 4.132072 3.973506 3.945269 4.774763 14 C 3.158549 3.806088 2.870856 2.775857 3.344040 15 H 3.631339 4.350803 2.931483 2.593283 3.212902 16 H 2.985843 3.332982 2.864532 3.151864 3.127963 11 12 13 14 15 11 C 0.000000 12 H 1.080882 0.000000 13 H 1.081772 1.804083 0.000000 14 C 1.328069 2.126292 2.124315 0.000000 15 H 2.126293 2.524578 3.099769 1.080882 0.000000 16 H 2.124315 3.099769 2.516799 1.081772 1.804082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896822 2.7630121 1.9242271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7088683983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.745405469219E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089899 0.000012502 0.000178396 2 1 0.000056968 -0.000004126 -0.000006440 3 6 0.001997945 0.000079187 0.000675279 4 1 0.000177427 0.000013372 0.000068421 5 1 0.000214095 0.000002865 0.000079340 6 6 0.001089731 -0.000010401 0.000178307 7 1 0.000056935 0.000004231 -0.000006454 8 6 0.001997629 -0.000075232 0.000675184 9 1 0.000177420 -0.000013014 0.000068415 10 1 0.000214033 -0.000002446 0.000079326 11 6 -0.003033943 0.000000229 -0.000859244 12 1 -0.000297275 -0.000001323 -0.000090904 13 1 -0.000204790 -0.000001678 -0.000044675 14 6 -0.003033986 -0.000006182 -0.000859338 15 1 -0.000297280 0.000000735 -0.000090917 16 1 -0.000204808 0.000001278 -0.000044695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033986 RMS 0.000812619 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 = 0.002247408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48664 # 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 1.292542 0.735191 -0.264388 2 1 0 1.837063 1.186236 -1.099582 3 6 0 0.686978 1.507383 0.642329 4 1 0 0.139359 1.119487 1.490036 5 1 0 0.698373 2.586388 0.599679 6 6 0 1.293981 -0.732781 -0.264371 7 1 0 1.839454 -1.182776 -1.099510 8 6 0 0.689858 -1.506138 0.642314 9 1 0 0.141409 -1.119298 1.489967 10 1 0 0.703372 -2.585119 0.599689 11 6 0 -1.890385 0.662245 -0.394584 12 1 0 -2.263271 1.260022 0.425128 13 1 0 -1.513769 1.257216 -1.215791 14 6 0 -1.889049 -0.665729 -0.394753 15 1 0 -2.260732 -1.264463 0.424808 16 1 0 -1.511233 -1.259732 -1.216108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094300 0.000000 3 C 1.336085 2.111891 0.000000 4 H 2.134366 3.097221 1.081184 0.000000 5 H 2.127576 2.478816 1.079907 1.804724 0.000000 6 C 1.467972 2.162207 2.491765 2.800356 3.481122 7 H 2.162207 2.369013 3.405754 3.859597 4.289045 8 C 2.491765 3.405754 3.013523 2.813466 4.092757 9 H 2.800357 3.859597 2.813466 2.238786 3.851614 10 H 3.481122 4.289044 4.092758 3.851615 5.171510 11 C 3.186423 3.829551 2.903834 2.807263 3.375285 12 H 3.659874 4.375263 2.968557 2.631806 3.249776 13 H 3.008830 3.353598 2.891104 3.173846 3.155345 14 C 3.478806 4.220245 3.526169 3.294520 4.273161 15 H 4.135137 5.012147 4.052091 3.546599 4.859623 16 H 3.570244 4.148183 3.992850 3.963377 4.792920 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478815 1.079907 1.804725 0.000000 11 C 3.478971 4.220512 3.526287 3.294483 4.273351 12 H 4.135301 5.012398 4.052133 3.546481 4.859686 13 H 3.570539 4.148637 3.993076 3.963403 4.793247 14 C 3.186405 3.829589 2.903887 2.807250 3.375443 15 H 3.659732 4.375128 2.968451 2.631714 3.249712 16 H 3.008772 3.353598 2.891237 3.173924 3.155668 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126208 2.124301 0.000000 15 H 2.126209 2.524486 3.099739 1.080884 0.000000 16 H 2.124301 3.099739 2.516949 1.081763 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853406 2.7129517 1.9003462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4101613084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.741177931350E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007436 0.000008094 0.000160451 2 1 0.000057765 -0.000001760 -0.000001617 3 6 0.001656513 0.000023991 0.000538749 4 1 0.000149652 0.000004307 0.000055242 5 1 0.000169732 -0.000000441 0.000063128 6 6 0.001007302 -0.000006151 0.000160392 7 1 0.000057744 0.000001866 -0.000001625 8 6 0.001656157 -0.000020710 0.000538669 9 1 0.000149628 -0.000004005 0.000055234 10 1 0.000169676 0.000000774 0.000063119 11 6 -0.002605514 0.000002091 -0.000703595 12 1 -0.000261988 -0.000001780 -0.000079657 13 1 -0.000173267 -0.000002225 -0.000032559 14 6 -0.002605557 -0.000007200 -0.000703685 15 1 -0.000261995 0.000001264 -0.000079670 16 1 -0.000173285 0.000001886 -0.000032576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605557 RMS 0.000693011 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 = 0.002260995 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74793 # 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 1.300630 0.735230 -0.263139 2 1 0 1.842944 1.186174 -1.099851 3 6 0 0.699602 1.507455 0.646413 4 1 0 0.152610 1.119649 1.494515 5 1 0 0.713410 2.586500 0.605282 6 6 0 1.302069 -0.732805 -0.263122 7 1 0 1.845333 -1.182703 -1.099779 8 6 0 0.702479 -1.506185 0.646398 9 1 0 0.154658 -1.119432 1.494445 10 1 0 0.718404 -2.585202 0.605292 11 6 0 -1.910646 0.662185 -0.399899 12 1 0 -2.287501 1.259945 0.418018 13 1 0 -1.529040 1.257265 -1.218713 14 6 0 -1.909311 -0.665708 -0.400068 15 1 0 -2.284963 -1.264434 0.417696 16 1 0 -1.526505 -1.259812 -1.219031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094322 0.000000 3 C 1.335983 2.111846 0.000000 4 H 2.134262 3.097158 1.081143 0.000000 5 H 2.127483 2.478758 1.079917 1.804684 0.000000 6 C 1.468036 2.162207 2.491783 2.800379 3.481153 7 H 2.162207 2.368878 3.405707 3.859598 4.288984 8 C 2.491783 3.405707 3.013641 2.813656 4.092906 9 H 2.800380 3.859598 2.813656 2.239082 3.851850 10 H 3.481153 4.288983 4.092907 3.851851 5.171705 11 C 3.215017 3.854081 2.936434 2.838151 3.405738 12 H 3.689713 4.401130 3.006029 2.670706 3.286379 13 H 3.031943 3.374827 2.916871 3.195073 3.181573 14 C 3.505011 4.242473 3.553053 3.320912 4.297238 15 H 4.161571 5.034684 4.079621 3.575633 4.884171 16 H 3.589794 4.165362 4.011633 3.980527 4.810349 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478758 1.079917 1.804684 0.000000 11 C 3.505174 4.242738 3.553166 3.320870 4.297422 12 H 4.161732 5.034934 4.079659 3.575510 4.884229 13 H 3.590085 4.165812 4.011854 3.980547 4.810671 14 C 3.214999 3.854119 2.936484 2.838135 3.405891 15 H 3.689572 4.400995 3.005921 2.670612 3.286311 16 H 3.031886 3.374828 2.917001 3.195148 3.181892 11 12 13 14 15 11 C 0.000000 12 H 1.080890 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.126131 2.524380 3.099713 1.080890 0.000000 16 H 2.124291 3.099713 2.517078 1.081758 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823079 2.6637853 1.8766862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1165582847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737577662447E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922523 0.000004733 0.000145892 2 1 0.000058216 -0.000000390 0.000002372 3 6 0.001368067 -0.000004927 0.000422356 4 1 0.000123938 -0.000000551 0.000043105 5 1 0.000135065 -0.000002012 0.000049449 6 6 0.000922419 -0.000002955 0.000145858 7 1 0.000058206 0.000000497 0.000002369 8 6 0.001367711 0.000007638 0.000422288 9 1 0.000123905 0.000000802 0.000043096 10 1 0.000135016 0.000002277 0.000049442 11 6 -0.002231772 0.000003859 -0.000571132 12 1 -0.000230783 -0.000002385 -0.000070711 13 1 -0.000144947 -0.000002923 -0.000021216 14 6 -0.002231810 -0.000008234 -0.000571215 15 1 -0.000230792 0.000001931 -0.000070722 16 1 -0.000144963 0.000002639 -0.000021232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231810 RMS 0.000589844 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 = 0.002393271 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00922 # 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 1.309294 0.735263 -0.261779 2 1 0 1.849838 1.186203 -1.099650 3 6 0 0.711853 1.507339 0.650131 4 1 0 0.165366 1.119449 1.498483 5 1 0 0.727524 2.586418 0.610387 6 6 0 1.310732 -0.732820 -0.261762 7 1 0 1.852226 -1.182720 -1.099578 8 6 0 0.714727 -1.506045 0.650115 9 1 0 0.167410 -1.119207 1.498412 10 1 0 0.732513 -2.585092 0.610396 11 6 0 -1.931034 0.662130 -0.404947 12 1 0 -2.312728 1.259864 0.410756 13 1 0 -1.543824 1.257305 -1.221059 14 6 0 -1.929699 -0.665693 -0.405117 15 1 0 -2.310190 -1.264403 0.410433 16 1 0 -1.541291 -1.259880 -1.221379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.335896 2.111841 0.000000 4 H 2.134172 3.097127 1.081113 0.000000 5 H 2.127418 2.478794 1.079925 1.804642 0.000000 6 C 1.468084 2.162254 2.491690 2.800219 3.481109 7 H 2.162254 2.368925 3.405636 3.859456 4.288979 8 C 2.491691 3.405636 3.013385 2.813315 4.092676 9 H 2.800220 3.859456 2.813315 2.238657 3.851489 10 H 3.481109 4.288979 4.092676 3.851490 5.171513 11 C 3.244314 3.879724 2.968573 2.868289 3.435363 12 H 3.721096 4.428736 3.044115 2.709948 3.323060 13 H 3.055001 3.396577 2.941420 3.215003 3.206206 14 C 3.531898 4.265770 3.579584 3.346599 4.320684 15 H 4.189415 5.058819 4.107646 3.604856 4.908820 16 H 3.609330 4.183048 4.029480 3.996440 4.826686 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081113 0.000000 10 H 2.127418 2.478793 1.079925 1.804642 0.000000 11 C 3.532059 4.266034 3.579692 3.346551 4.320863 12 H 4.189574 5.059068 4.107679 3.604727 4.908873 13 H 3.609618 4.183496 4.029696 3.996455 4.827002 14 C 3.244295 3.879762 2.968619 2.868269 3.435510 15 H 3.720955 4.428602 3.044005 2.709850 3.322988 16 H 3.054945 3.396579 2.941548 3.215075 3.206520 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126060 2.124284 0.000000 15 H 2.126061 2.524269 3.099692 1.080901 0.000000 16 H 2.124284 3.099692 2.517186 1.081759 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803845 2.6156017 1.8532132 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8278072767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734516283500E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838396 0.000002181 0.000133981 2 1 0.000058157 0.000000276 0.000005549 3 6 0.001125362 -0.000015934 0.000323839 4 1 0.000100747 -0.000002496 0.000032314 5 1 0.000107922 -0.000002406 0.000037856 6 6 0.000838324 -0.000000565 0.000133971 7 1 0.000058157 -0.000000169 0.000005551 8 6 0.001125027 0.000018166 0.000323777 9 1 0.000100708 0.000002700 0.000032301 10 1 0.000107881 0.000002619 0.000037852 11 6 -0.001907212 0.000005821 -0.000459008 12 1 -0.000203396 -0.000003282 -0.000064165 13 1 -0.000119706 -0.000003903 -0.000010273 14 6 -0.001907240 -0.000009558 -0.000459082 15 1 -0.000203408 0.000002883 -0.000064176 16 1 -0.000119721 0.000003667 -0.000010287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907240 RMS 0.000501163 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 = 0.002827830 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27051 # 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 1.318523 0.735290 -0.260287 2 1 0 1.857857 1.186281 -1.098913 3 6 0 0.723709 1.507129 0.653431 4 1 0 0.177424 1.119072 1.501810 5 1 0 0.740839 2.586237 0.614921 6 6 0 1.319960 -0.732830 -0.260270 7 1 0 1.860246 -1.182783 -1.098840 8 6 0 0.726580 -1.505811 0.653414 9 1 0 0.179462 -1.118805 1.501737 10 1 0 0.745823 -2.584884 0.614929 11 6 0 -1.951526 0.662080 -0.409697 12 1 0 -2.339128 1.259783 0.403259 13 1 0 -1.557855 1.257335 -1.222663 14 6 0 -1.950191 -0.665683 -0.409867 15 1 0 -2.336591 -1.264374 0.402935 16 1 0 -1.555323 -1.259937 -1.222985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335821 2.111858 0.000000 4 H 2.134099 3.097116 1.081093 0.000000 5 H 2.127372 2.478878 1.079931 1.804600 0.000000 6 C 1.468121 2.162324 2.491542 2.799974 3.481027 7 H 2.162323 2.369065 3.405554 3.859250 4.289005 8 C 2.491542 3.405554 3.012941 2.812714 4.092254 9 H 2.799975 3.859250 2.812714 2.237878 3.850834 10 H 3.481027 4.289005 4.092254 3.850835 5.171124 11 C 3.274279 3.906559 3.000205 2.897434 3.464253 12 H 3.754170 4.458318 3.082975 2.749481 3.360130 13 H 3.077702 3.418692 2.964399 3.233119 3.229038 14 C 3.559438 4.290197 3.605754 3.371440 4.343595 15 H 4.218813 5.084747 4.136353 3.634365 4.933834 16 H 3.628597 4.201092 4.046181 4.010811 4.841829 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.559596 4.290460 3.605857 3.371385 4.343768 12 H 4.218969 5.084995 4.136381 3.634230 4.933882 13 H 3.628881 4.201539 4.046391 4.010819 4.842140 14 C 3.274260 3.906598 3.000247 2.897408 3.464395 15 H 3.754031 4.458187 3.082863 2.749378 3.360055 16 H 3.077648 3.418695 2.964525 3.233188 3.229348 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.125998 2.524158 3.099679 1.080917 0.000000 16 H 2.124279 3.099679 2.517273 1.081766 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794056 2.5684856 1.8299057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5438078641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731915923849E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757674 0.000000299 0.000123734 2 1 0.000057538 0.000000503 0.000008026 3 6 0.000921653 -0.000016595 0.000241221 4 1 0.000080289 -0.000002725 0.000022917 5 1 0.000086513 -0.000002134 0.000028137 6 6 0.000757629 0.000001160 0.000123741 7 1 0.000057545 -0.000000396 0.000008033 8 6 0.000921356 0.000018425 0.000241165 9 1 0.000080249 0.000002889 0.000022904 10 1 0.000086478 0.000002304 0.000028134 11 6 -0.001626547 0.000008329 -0.000364506 12 1 -0.000179398 -0.000004680 -0.000060253 13 1 -0.000097492 -0.000005362 0.000000797 14 6 -0.001626566 -0.000011516 -0.000364572 15 1 -0.000179412 0.000004330 -0.000060263 16 1 -0.000097509 0.000005168 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626566 RMS 0.000425229 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 = 0.003976482 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53180 # 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 1.328312 0.735314 -0.258645 2 1 0 1.867112 1.186373 -1.097578 3 6 0 0.735135 1.506896 0.656259 4 1 0 0.188583 1.118658 1.504365 5 1 0 0.753438 2.586029 0.618817 6 6 0 1.329749 -0.732835 -0.258628 7 1 0 1.869503 -1.182858 -1.097503 8 6 0 0.738001 -1.505556 0.656241 9 1 0 0.190615 -1.118368 1.504290 10 1 0 0.758418 -2.584651 0.618825 11 6 0 -1.972087 0.662034 -0.414105 12 1 0 -2.366938 1.259702 0.395407 13 1 0 -1.570793 1.257354 -1.223308 14 6 0 -1.970753 -0.665678 -0.414277 15 1 0 -2.364402 -1.264348 0.395081 16 1 0 -1.568262 -1.259982 -1.223632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335757 2.111883 0.000000 4 H 2.134043 3.097120 1.081079 0.000000 5 H 2.127338 2.478975 1.079937 1.804559 0.000000 6 C 1.468150 2.162396 2.491381 2.799720 3.480934 7 H 2.162396 2.369233 3.405474 3.859040 4.289040 8 C 2.491382 3.405474 3.012453 2.812058 4.091785 9 H 2.799720 3.859040 2.812058 2.237027 3.850115 10 H 3.480934 4.289040 4.091785 3.850116 5.170682 11 C 3.304871 3.934655 3.031257 2.925325 3.492445 12 H 3.789148 4.490162 3.122820 2.789331 3.397911 13 H 3.099663 3.440935 2.985355 3.248821 3.249746 14 C 3.587594 4.315808 3.631522 3.395257 4.366016 15 H 4.249958 5.112707 4.165950 3.664282 4.959474 16 H 3.647265 4.219281 4.061433 4.023232 4.855585 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478975 1.079937 1.804559 0.000000 11 C 3.587750 4.316071 3.631620 3.395195 4.366184 12 H 4.250113 5.112956 4.165973 3.664139 4.959518 13 H 3.647548 4.219727 4.061638 4.023233 4.855891 14 C 3.304852 3.934697 3.031295 2.925292 3.492582 15 H 3.789009 4.490033 3.122706 2.789223 3.397833 16 H 3.099610 3.440942 2.985477 3.248885 3.250051 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125944 2.124277 0.000000 15 H 2.125944 2.524052 3.099674 1.080937 0.000000 16 H 2.124277 3.099674 2.517337 1.081782 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792741 2.5225261 1.8067669 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2647945476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729707854705E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-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 0.000682188 -0.000000938 0.000114350 2 1 0.000056377 0.000000487 0.000009988 3 6 0.000751028 -0.000012798 0.000172584 4 1 0.000062606 -0.000002163 0.000014783 5 1 0.000069445 -0.000001606 0.000020161 6 6 0.000682174 0.000002250 0.000114379 7 1 0.000056390 -0.000000383 0.000010000 8 6 0.000750763 0.000014292 0.000172526 9 1 0.000062566 0.000002291 0.000014766 10 1 0.000069418 0.000001743 0.000020160 11 6 -0.001384879 0.000011887 -0.000285114 12 1 -0.000158180 -0.000006904 -0.000059445 13 1 -0.000078396 -0.000007609 0.000012750 14 6 -0.001384888 -0.000014599 -0.000285174 15 1 -0.000158198 0.000006599 -0.000059454 16 1 -0.000078415 0.000007450 0.000012740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384888 RMS 0.000360513 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 = 0.006559070 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79307 # 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 1.338658 0.735335 -0.256847 2 1 0 1.877709 1.186459 -1.095584 3 6 0 0.746076 1.506684 0.658559 4 1 0 0.198639 1.118290 1.506012 5 1 0 0.765356 2.585838 0.622024 6 6 0 1.340094 -0.732836 -0.256829 7 1 0 1.880103 -1.182925 -1.095507 8 6 0 0.748938 -1.505322 0.658540 9 1 0 0.200663 -1.117979 1.505933 10 1 0 0.770331 -2.584436 0.622032 11 6 0 -1.992669 0.661991 -0.418123 12 1 0 -2.396458 1.259625 0.387029 13 1 0 -1.582206 1.257363 -1.222712 14 6 0 -1.991335 -0.665675 -0.418296 15 1 0 -2.393923 -1.264328 0.386702 16 1 0 -1.579676 -1.260013 -1.223037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.335702 2.111908 0.000000 4 H 2.134003 3.097132 1.081071 0.000000 5 H 2.127310 2.479066 1.079944 1.804522 0.000000 6 C 1.468172 2.162460 2.491234 2.799500 3.480848 7 H 2.162460 2.369385 3.405402 3.858862 4.289073 8 C 2.491234 3.405402 3.012008 2.811472 4.091356 9 H 2.799500 3.858861 2.811472 2.236270 3.849472 10 H 3.480849 4.289073 4.091356 3.849472 5.170277 11 C 3.336034 3.964069 3.061612 2.951666 3.519913 12 H 3.826296 4.524599 3.163903 2.829598 3.436732 13 H 3.120393 3.462976 3.003703 3.261392 3.267865 14 C 3.616317 4.342652 3.656799 3.417818 4.387932 15 H 4.283102 5.142992 4.196666 3.694740 4.986000 16 H 3.664916 4.237332 4.074817 4.033167 4.867647 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804522 0.000000 11 C 3.616472 4.342917 3.656892 3.417746 4.388096 12 H 4.283256 5.143242 4.196685 3.694588 4.986039 13 H 3.665196 4.237779 4.075017 4.033159 4.867949 14 C 3.336016 3.964114 3.061646 2.951625 3.520047 15 H 3.826160 4.524474 3.163787 2.829483 3.436651 16 H 3.120342 3.462987 3.003823 3.261450 3.268167 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.125901 2.523955 3.099681 1.080964 0.000000 16 H 2.124276 3.099681 2.517377 1.081808 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799772 2.4778301 1.7838323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9914810761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000340 0.000000 -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) = 0.727831217183E-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=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613036 -0.000001479 0.000105489 2 1 0.000054714 0.000000343 0.000011672 3 6 0.000608495 -0.000008375 0.000115907 4 1 0.000047632 -0.000001386 0.000007662 5 1 0.000055699 -0.000001093 0.000013769 6 6 0.000613046 0.000002656 0.000105535 7 1 0.000054734 -0.000000241 0.000011690 8 6 0.000608260 0.000009589 0.000115849 9 1 0.000047592 0.000001483 0.000007639 10 1 0.000055679 0.000001205 0.000013771 11 6 -0.001177787 0.000017264 -0.000218569 12 1 -0.000138899 -0.000010460 -0.000062581 13 1 -0.000062738 -0.000011141 0.000026693 14 6 -0.001177778 -0.000019569 -0.000218621 15 1 -0.000138923 0.000010196 -0.000062588 16 1 -0.000062763 0.000011008 0.000026684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177787 RMS 0.000305691 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 = 0.011447487 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05432 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349554 0.735354 -0.254896 2 1 0 1.889747 1.186531 -1.092874 3 6 0 0.756459 1.506511 0.660271 4 1 0 0.207379 1.118001 1.506605 5 1 0 0.776580 2.585682 0.624504 6 6 0 1.350992 -0.732834 -0.254877 7 1 0 1.892146 -1.182974 -1.092793 8 6 0 0.759317 -1.505128 0.660251 9 1 0 0.209394 -1.117671 1.506521 10 1 0 0.781552 -2.584258 0.624512 11 6 0 -2.013195 0.661952 -0.421690 12 1 0 -2.428043 1.259552 0.377895 13 1 0 -1.591558 1.257359 -1.220507 14 6 0 -2.011863 -0.665676 -0.421863 15 1 0 -2.425509 -1.264317 0.377566 16 1 0 -1.589029 -1.260028 -1.220835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.335655 2.111930 0.000000 4 H 2.133980 3.097152 1.081069 0.000000 5 H 2.127289 2.479144 1.079951 1.804489 0.000000 6 C 1.468189 2.162512 2.491110 2.799332 3.480777 7 H 2.162512 2.369506 3.405341 3.858729 4.289098 8 C 2.491111 3.405341 3.011640 2.811005 4.091002 9 H 2.799332 3.858729 2.811005 2.235673 3.848958 10 H 3.480777 4.289098 4.091002 3.848959 5.169943 11 C 3.367684 3.994825 3.091101 2.976114 3.546563 12 H 3.865935 4.561996 3.206521 2.870449 3.476931 13 H 3.139273 3.484363 3.018706 3.269975 3.282771 14 C 3.645530 4.370753 3.681442 3.438826 4.409266 15 H 4.318541 5.175933 4.228751 3.725892 5.013666 16 H 3.681013 4.254868 4.085781 4.039929 4.877588 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081069 0.000000 10 H 2.127289 2.479144 1.079951 1.804490 0.000000 11 C 3.645684 4.371021 3.681529 3.438744 4.409426 12 H 4.318693 5.176185 4.228764 3.725730 5.013702 13 H 3.681292 4.255318 4.085976 4.039911 4.877886 14 C 3.367667 3.994875 3.091130 2.976062 3.546692 15 H 3.865801 4.561877 3.206403 2.870324 3.476848 16 H 3.139224 3.484381 3.018822 3.270025 3.283070 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125870 2.124277 0.000000 15 H 2.125871 2.523871 3.099704 1.081000 0.000000 16 H 2.124278 3.099704 2.517388 1.081849 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815841 2.4345394 1.7611744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7251609199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726231816844E-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550686 -0.000001194 0.000097278 2 1 0.000052584 0.000000103 0.000013350 3 6 0.000489982 -0.000005305 0.000069084 4 1 0.000035259 -0.000000645 0.000001237 5 1 0.000044548 -0.000000734 0.000008738 6 6 0.000550732 0.000002246 0.000097347 7 1 0.000052611 -0.000000004 0.000013378 8 6 0.000489766 0.000006287 0.000069018 9 1 0.000035217 0.000000717 0.000001206 10 1 0.000044535 0.000000824 0.000008743 11 6 -0.001001359 0.000025624 -0.000162870 12 1 -0.000120353 -0.000016130 -0.000071029 13 1 -0.000051227 -0.000016723 0.000044240 14 6 -0.001001331 -0.000027583 -0.000162918 15 1 -0.000120388 0.000015907 -0.000071034 16 1 -0.000051262 0.000016608 0.000044233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001359 RMS 0.000259677 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 = 0.020472052 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31556 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360980 0.735371 -0.252803 2 1 0 1.903300 1.186587 -1.089393 3 6 0 0.766188 1.506376 0.661332 4 1 0 0.214584 1.117788 1.505994 5 1 0 0.787057 2.585563 0.626226 6 6 0 1.362419 -0.732830 -0.252783 7 1 0 1.905709 -1.183005 -1.089304 8 6 0 0.769041 -1.504974 0.661311 9 1 0 0.216586 -1.117443 1.505902 10 1 0 0.792027 -2.584119 0.626235 11 6 0 -2.033555 0.661915 -0.424732 12 1 0 -2.462085 1.259485 0.367696 13 1 0 -1.598207 1.257342 -1.216231 14 6 0 -2.032222 -0.665680 -0.424906 15 1 0 -2.459552 -1.264317 0.367365 16 1 0 -1.595679 -1.260024 -1.216561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.335616 2.111949 0.000000 4 H 2.133971 3.097181 1.081074 0.000000 5 H 2.127273 2.479210 1.079960 1.804462 0.000000 6 C 1.468202 2.162551 2.491012 2.799215 3.480723 7 H 2.162551 2.369593 3.405291 3.858642 4.289117 8 C 2.491012 3.405291 3.011351 2.810657 4.090727 9 H 2.799215 3.858642 2.810656 2.235232 3.848575 10 H 3.480723 4.289117 4.090727 3.848575 5.169684 11 C 3.399680 4.026895 3.119489 2.998274 3.572224 12 H 3.908394 4.602717 3.250988 2.912105 3.518841 13 H 3.155540 3.504518 3.029460 3.273560 3.293677 14 C 3.675104 4.400088 3.705245 3.457928 4.429875 15 H 4.356584 5.211866 4.262459 3.757911 5.042723 16 H 3.694897 4.271408 4.093638 4.042690 4.884858 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804462 0.000000 11 C 3.675258 4.400362 3.705326 3.457831 4.430032 12 H 4.356735 5.212123 4.262466 3.757736 5.042755 13 H 3.695176 4.271865 4.093827 4.042659 4.885153 14 C 3.399666 4.026953 3.119513 2.998207 3.572351 15 H 3.908263 4.602607 3.250866 2.911967 3.518758 16 H 3.155495 3.504546 3.029572 3.273597 3.293974 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.125855 2.523803 3.099751 1.081050 0.000000 16 H 2.124283 3.099750 2.517367 1.081911 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842270 2.3928514 1.7389070 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4677790833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.724860941568E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495212 0.000000062 0.000090151 2 1 0.000050006 -0.000000253 0.000015316 3 6 0.000392194 -0.000004306 0.000030044 4 1 0.000025360 0.000000024 -0.000004831 5 1 0.000035490 -0.000000566 0.000004814 6 6 0.000495290 0.000000875 0.000090245 7 1 0.000050036 0.000000350 0.000015355 8 6 0.000391991 0.000005102 0.000029970 9 1 0.000025320 0.000000026 -0.000004874 10 1 0.000035481 0.000000639 0.000004820 11 6 -0.000852209 0.000038667 -0.000116292 12 1 -0.000100809 -0.000025050 -0.000086796 13 1 -0.000045148 -0.000025481 0.000067608 14 6 -0.000852151 -0.000040333 -0.000116336 15 1 -0.000100860 0.000024874 -0.000086799 16 1 -0.000045200 0.000025372 0.000067604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852209 RMS 0.000221702 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 = 0.036641049 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57676 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372884 0.735387 -0.250588 2 1 0 1.918394 1.186630 -1.085098 3 6 0 0.775149 1.506274 0.661679 4 1 0 0.220038 1.117636 1.504033 5 1 0 0.796703 2.585475 0.627158 6 6 0 1.374325 -0.732823 -0.250565 7 1 0 1.920815 -1.183020 -1.084998 8 6 0 0.777997 -1.504853 0.661656 9 1 0 0.222024 -1.117279 1.503932 10 1 0 0.801672 -2.584012 0.627170 11 6 0 -2.053585 0.661882 -0.427169 12 1 0 -2.498942 1.259425 0.356042 13 1 0 -1.601447 1.257308 -1.209324 14 6 0 -2.052253 -0.665685 -0.427344 15 1 0 -2.496410 -1.264327 0.355709 16 1 0 -1.598920 -1.259998 -1.209655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.335584 2.111968 0.000000 4 H 2.133978 3.097220 1.081086 0.000000 5 H 2.127263 2.479270 1.079969 1.804440 0.000000 6 C 1.468211 2.162581 2.490935 2.799141 3.480682 7 H 2.162581 2.369652 3.405251 3.858594 4.289134 8 C 2.490935 3.405251 3.011129 2.810403 4.090517 9 H 2.799141 3.858593 2.810403 2.234916 3.848296 10 H 3.480682 4.289134 4.090517 3.848296 5.169489 11 C 3.431803 4.060153 3.146478 3.017717 3.596660 12 H 3.953941 4.647046 3.297578 2.954800 3.562750 13 H 3.168315 3.522741 3.034937 3.271028 3.299669 14 C 3.704836 4.430547 3.727945 3.474732 4.449558 15 H 4.397486 5.251058 4.298016 3.790974 5.073387 16 H 3.705805 4.286374 4.097603 4.040527 4.888820 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479269 1.079969 1.804441 0.000000 11 C 3.704991 4.430830 3.728020 3.474617 4.449713 12 H 4.397638 5.251322 4.298018 3.790783 5.073417 13 H 3.706084 4.286839 4.097787 4.040479 4.889113 14 C 3.431792 4.060223 3.146496 3.017632 3.596785 15 H 3.953815 4.646948 3.297452 2.954644 3.562667 16 H 3.168273 3.522783 3.035044 3.271049 3.299966 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125858 2.124293 0.000000 15 H 2.125859 2.523754 3.099828 1.081120 0.000000 16 H 2.124294 3.099828 2.517307 1.082002 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880735 2.3530348 1.7171883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2219646204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.723674272527E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446444 0.000002464 0.000084624 2 1 0.000046975 -0.000000768 0.000017822 3 6 0.000312487 -0.000005471 -0.000003048 4 1 0.000017819 0.000000683 -0.000010851 5 1 0.000028158 -0.000000581 0.000001748 6 6 0.000446556 -0.000001633 0.000084747 7 1 0.000047007 0.000000863 0.000017878 8 6 0.000312288 0.000006119 -0.000003137 9 1 0.000017781 -0.000000652 -0.000010910 10 1 0.000028153 0.000000642 0.000001757 11 6 -0.000727435 0.000058551 -0.000077392 12 1 -0.000077874 -0.000038677 -0.000112348 13 1 -0.000046497 -0.000038857 0.000099445 14 6 -0.000727335 -0.000059973 -0.000077435 15 1 -0.000077952 0.000038555 -0.000112347 16 1 -0.000046574 0.000038735 0.000099445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727435 RMS 0.000191514 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 = 0.064366986 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83792 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385164 0.735403 -0.248277 2 1 0 1.934960 1.186665 -1.079974 3 6 0 0.783219 1.506196 0.661259 4 1 0 0.223573 1.117527 1.500618 5 1 0 0.805419 2.585411 0.627279 6 6 0 1.386610 -0.732815 -0.248251 7 1 0 1.937399 -1.183024 -1.079861 8 6 0 0.786061 -1.504759 0.661233 9 1 0 0.225538 -1.117162 1.500503 10 1 0 0.810387 -2.583930 0.627293 11 6 0 -2.073074 0.661850 -0.428927 12 1 0 -2.538833 1.259372 0.342477 13 1 0 -1.600615 1.257257 -1.199171 14 6 0 -2.071743 -0.665692 -0.429103 15 1 0 -2.536302 -1.264351 0.342143 16 1 0 -1.598089 -1.259946 -1.199504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.335559 2.111989 0.000000 4 H 2.133998 3.097270 1.081107 0.000000 5 H 2.127260 2.479328 1.079978 1.804425 0.000000 6 C 1.468218 2.162604 2.490875 2.799100 3.480655 7 H 2.162604 2.369690 3.405222 3.858576 4.289150 8 C 2.490875 3.405222 3.010957 2.810222 4.090358 9 H 2.799100 3.858575 2.810222 2.234690 3.848094 10 H 3.480655 4.289150 4.090358 3.848094 5.169344 11 C 3.463735 4.094341 3.171725 3.034036 3.619583 12 H 4.002660 4.695048 3.346427 2.998716 3.608810 13 H 3.176697 3.538287 3.034112 3.261295 3.299835 14 C 3.734430 4.461897 3.749239 3.488863 4.468073 15 H 4.441341 5.293588 4.335549 3.825221 5.105788 16 H 3.712956 4.299142 4.096902 4.032553 4.888840 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111990 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804426 0.000000 11 C 3.734588 4.462194 3.749307 3.488725 4.468226 12 H 4.441494 5.293864 4.335545 3.825008 5.105817 13 H 3.713239 4.299622 4.097080 4.032485 4.889132 14 C 3.463728 4.094428 3.171736 3.033925 3.619707 15 H 4.002540 4.694966 3.346298 2.998537 3.608729 16 H 3.176661 3.538348 3.034213 3.261294 3.300133 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.125884 2.523725 3.099946 1.081216 0.000000 16 H 2.124312 3.099946 2.517203 1.082129 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932893 2.3154216 1.6962177 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9909128253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.722631133791E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404123 0.000006033 0.000081033 2 1 0.000043520 -0.000001465 0.000021001 3 6 0.000248669 -0.000008589 -0.000031583 4 1 0.000012479 0.000001392 -0.000016988 5 1 0.000022277 -0.000000749 -0.000000662 6 6 0.000404275 -0.000005302 0.000081194 7 1 0.000043550 0.000001561 0.000021084 8 6 0.000248464 0.000009126 -0.000031694 9 1 0.000012446 -0.000001378 -0.000017074 10 1 0.000022276 0.000000799 -0.000000649 11 6 -0.000624528 0.000087355 -0.000045022 12 1 -0.000048678 -0.000058405 -0.000149740 13 1 -0.000057797 -0.000058244 0.000141948 14 6 -0.000624368 -0.000088576 -0.000045066 15 1 -0.000048794 0.000058354 -0.000149734 16 1 -0.000057913 0.000058087 0.000141953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624528 RMS 0.000169672 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 = 0.106033517 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09904 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397669 0.735417 -0.245905 2 1 0 1.952804 1.186693 -1.074058 3 6 0 0.790302 1.506137 0.660054 4 1 0 0.225119 1.117449 1.495722 5 1 0 0.813121 2.585366 0.626590 6 6 0 1.399120 -0.732806 -0.245874 7 1 0 1.955269 -1.183019 -1.073925 8 6 0 0.793138 -1.504686 0.660025 9 1 0 0.227057 -1.117079 1.495588 10 1 0 0.818091 -2.583868 0.626608 11 6 0 -2.091785 0.661822 -0.429957 12 1 0 -2.581689 1.259327 0.326533 13 1 0 -1.595285 1.257184 -1.185202 14 6 0 -2.090454 -0.665700 -0.430133 15 1 0 -2.579158 -1.264388 0.326197 16 1 0 -1.592761 -1.259865 -1.185536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.335539 2.112013 0.000000 4 H 2.134031 3.097332 1.081135 0.000000 5 H 2.127264 2.479389 1.079988 1.804416 0.000000 6 C 1.468224 2.162621 2.490829 2.799085 3.480639 7 H 2.162622 2.369713 3.405201 3.858583 4.289169 8 C 2.490829 3.405201 3.010825 2.810094 4.090237 9 H 2.799085 3.858582 2.810094 2.234529 3.847951 10 H 3.480639 4.289169 4.090237 3.847951 5.169236 11 C 3.495080 4.129051 3.194905 3.046946 3.640713 12 H 4.054313 4.746426 3.397422 3.043896 3.656931 13 H 3.179984 3.550530 3.026215 3.243571 3.293490 14 C 3.763519 4.493767 3.768838 3.500060 4.485180 15 H 4.487948 5.339213 4.374990 3.860688 5.139883 16 H 3.715741 4.309188 4.090961 4.018141 4.884451 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804416 0.000000 11 C 3.763681 4.494083 3.768899 3.499892 4.485334 12 H 4.488105 5.339506 4.374979 3.860447 5.139913 13 H 3.716028 4.309688 4.091131 4.018046 4.884745 14 C 3.495080 4.129161 3.194909 3.046803 3.640839 15 H 4.054201 4.746367 3.397288 3.043685 3.656854 16 H 3.179954 3.550617 3.026309 3.243540 3.293791 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125931 2.124336 0.000000 15 H 2.125932 2.523717 3.100106 1.081339 0.000000 16 H 2.124336 3.100106 2.517050 1.082296 1.805087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999928 2.2803502 1.6762097 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7779197302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721694458219E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367944 0.000010545 0.000079340 2 1 0.000039755 -0.000002312 0.000024737 3 6 0.000198803 -0.000013173 -0.000056305 4 1 0.000009079 0.000002160 -0.000023144 5 1 0.000017635 -0.000001023 -0.000002564 6 6 0.000368141 -0.000009914 0.000079552 7 1 0.000039778 0.000002412 0.000024858 8 6 0.000198584 0.000013636 -0.000056448 9 1 0.000009056 -0.000002160 -0.000023268 10 1 0.000017636 0.000001066 -0.000002547 11 6 -0.000541197 0.000125764 -0.000018337 12 1 -0.000010769 -0.000084685 -0.000198783 13 1 -0.000081192 -0.000084099 0.000195025 14 6 -0.000540958 -0.000126822 -0.000018384 15 1 -0.000010937 0.000084725 -0.000198771 16 1 -0.000081359 0.000083879 0.000195036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541197 RMS 0.000157508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169481362 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36014 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410213 0.735432 -0.243508 2 1 0 1.971607 1.186716 -1.067447 3 6 0 0.796365 1.506093 0.658101 4 1 0 0.224773 1.117394 1.489439 5 1 0 0.819785 2.585334 0.625140 6 6 0 1.411672 -0.732796 -0.243470 7 1 0 1.974107 -1.183007 -1.067287 8 6 0 0.799193 -1.504629 0.658068 9 1 0 0.226676 -1.117024 1.489281 10 1 0 0.824760 -2.583824 0.625164 11 6 0 -2.109514 0.661795 -0.430262 12 1 0 -2.627053 1.259291 0.307816 13 1 0 -1.585494 1.257089 -1.167031 14 6 0 -2.108184 -0.665708 -0.430439 15 1 0 -2.624523 -1.264437 0.307479 16 1 0 -1.582970 -1.259753 -1.167367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.335525 2.112039 0.000000 4 H 2.134074 3.097402 1.081170 0.000000 5 H 2.127274 2.479451 1.079999 1.804412 0.000000 6 C 1.468229 2.162636 2.490795 2.799091 3.480633 7 H 2.162636 2.369724 3.405186 3.858609 4.289191 8 C 2.490795 3.405187 3.010724 2.810008 4.090148 9 H 2.799091 3.858608 2.810008 2.234419 3.847853 10 H 3.480633 4.289191 4.090148 3.847853 5.169161 11 C 3.525447 4.163784 3.215821 3.056422 3.659873 12 H 4.108272 4.800446 3.450130 3.090190 3.706720 13 H 3.177937 3.559191 3.011041 3.217673 3.280470 14 C 3.791735 4.525699 3.786561 3.508286 4.500725 15 H 4.536756 5.387298 4.416022 3.897260 5.175414 16 H 3.713950 4.316274 4.079642 3.997172 4.875553 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112040 0.000000 9 H 2.134074 3.097403 1.081170 0.000000 10 H 2.127274 2.479451 1.079999 1.804413 0.000000 11 C 3.791903 4.526042 3.786612 3.508080 4.500881 12 H 4.536918 5.387614 4.416004 3.896985 5.175447 13 H 3.714245 4.316801 4.079804 3.997044 4.875848 14 C 3.525457 4.163924 3.215816 3.056236 3.660003 15 H 4.108170 4.800417 3.449990 3.089938 3.706650 16 H 3.177917 3.559312 3.011125 3.217603 3.280776 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.125998 2.523729 3.100299 1.081483 0.000000 16 H 2.124364 3.100299 2.516843 1.082498 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082073 2.2480503 1.6573370 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854700766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720831760030E-01 A.U. after 11 cycles NFock= 10 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=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-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 0.000337546 0.000015408 0.000079027 2 1 0.000035918 -0.000003205 0.000028594 3 6 0.000161028 -0.000018387 -0.000077205 4 1 0.000007216 0.000002914 -0.000028871 5 1 0.000014052 -0.000001336 -0.000004057 6 6 0.000337803 -0.000014873 0.000079311 7 1 0.000035939 0.000003313 0.000028770 8 6 0.000160783 0.000018809 -0.000077392 9 1 0.000007198 -0.000002932 -0.000029052 10 1 0.000014061 0.000001376 -0.000004029 11 6 -0.000475202 0.000171465 0.000003217 12 1 0.000036310 -0.000115940 -0.000255092 13 1 -0.000116814 -0.000114861 0.000254337 14 6 -0.000474877 -0.000172394 0.000003157 15 1 0.000036082 0.000116092 -0.000255071 16 1 -0.000117043 0.000114552 0.000254356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475202 RMS 0.000155799 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 = 0.248190871 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62125 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422622 0.735446 -0.241119 2 1 0 1.990974 1.186736 -1.060291 3 6 0 0.801477 1.506061 0.655502 4 1 0 0.222821 1.117360 1.481990 5 1 0 0.825479 2.585316 0.623030 6 6 0 1.424094 -0.732787 -0.241071 7 1 0 1.993524 -1.182990 -1.060092 8 6 0 0.804295 -1.504587 0.655462 9 1 0 0.224675 -1.116992 1.481796 10 1 0 0.830462 -2.583794 0.623063 11 6 0 -2.126170 0.661771 -0.429914 12 1 0 -2.674115 1.259262 0.286107 13 1 0 -1.571859 1.256971 -1.144585 14 6 0 -2.124840 -0.665716 -0.430092 15 1 0 -2.671587 -1.264497 0.285768 16 1 0 -1.569337 -1.259613 -1.144922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 C 1.335514 2.112064 0.000000 4 H 2.134124 3.097478 1.081209 0.000000 5 H 2.127287 2.479511 1.080010 1.804412 0.000000 6 C 1.468234 2.162647 2.490770 2.799114 3.480635 7 H 2.162647 2.369727 3.405177 3.858650 4.289214 8 C 2.490770 3.405177 3.010649 2.809958 4.090086 9 H 2.799114 3.858650 2.809959 2.234353 3.847795 10 H 3.480635 4.289215 4.090086 3.847795 5.169112 11 C 3.554574 4.198075 3.234512 3.062793 3.677084 12 H 4.163605 4.856038 3.503870 3.137278 3.757538 13 H 3.170987 3.564522 2.989161 3.184222 3.261318 14 C 3.818828 4.557264 3.802428 3.513820 4.514716 15 H 4.586930 5.436901 4.458124 3.934690 5.211936 16 H 3.707956 4.320602 4.063402 3.970202 4.862538 6 7 8 9 10 6 C 0.000000 7 H 1.094409 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134124 3.097479 1.081210 0.000000 10 H 2.127287 2.479511 1.080010 1.804413 0.000000 11 C 3.819008 4.557647 3.802469 3.513560 4.514878 12 H 4.587101 5.437252 4.458096 3.934367 5.211975 13 H 3.708262 4.321169 4.063555 3.970026 4.862839 14 C 3.554596 4.198261 3.234495 3.062545 3.677222 15 H 4.163517 4.856052 3.503722 3.136968 3.757480 16 H 3.170981 3.564695 2.989235 3.184095 3.261635 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126073 2.124386 0.000000 15 H 2.126074 2.523761 3.100502 1.081631 0.000000 16 H 2.124386 3.100502 2.516585 1.082718 1.806060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178316 2.2185137 1.6396604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141691681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720016967652E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312414 0.000019805 0.000079245 2 1 0.000032326 -0.000003990 0.000031922 3 6 0.000133548 -0.000023185 -0.000093667 4 1 0.000006389 0.000003545 -0.000033502 5 1 0.000011385 -0.000001612 -0.000005192 6 6 0.000312743 -0.000019387 0.000079638 7 1 0.000032324 0.000004118 0.000032182 8 6 0.000133273 0.000023608 -0.000093919 9 1 0.000006402 -0.000003586 -0.000033767 10 1 0.000011392 0.000001653 -0.000005155 11 6 -0.000424281 0.000218830 0.000019894 12 1 0.000089823 -0.000148366 -0.000310144 13 1 -0.000161556 -0.000146719 0.000311368 14 6 -0.000423867 -0.000219660 0.000019826 15 1 0.000089531 0.000148645 -0.000310119 16 1 -0.000161846 0.000146300 0.000311390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424281 RMS 0.000162548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333003063 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88241 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434788 0.735461 -0.238755 2 1 0 2.010537 1.186752 -1.052764 3 6 0 0.805814 1.506040 0.652408 4 1 0 0.219702 1.117347 1.473684 5 1 0 0.830374 2.585309 0.620408 6 6 0 1.436276 -0.732778 -0.238694 7 1 0 2.013152 -1.182970 -1.052515 8 6 0 0.808620 -1.504557 0.652360 9 1 0 0.221493 -1.116983 1.473442 10 1 0 0.835369 -2.583777 0.620452 11 6 0 -2.141827 0.661748 -0.429047 12 1 0 -2.721897 1.259242 0.261411 13 1 0 -1.555512 1.256832 -1.118146 14 6 0 -2.140498 -0.665724 -0.429226 15 1 0 -2.719370 -1.264564 0.261070 16 1 0 -1.552992 -1.259447 -1.118485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094423 0.000000 3 C 1.335504 2.112087 0.000000 4 H 2.134178 3.097554 1.081251 0.000000 5 H 2.127303 2.479566 1.080023 1.804415 0.000000 6 C 1.468240 2.162657 2.490753 2.799152 3.480643 7 H 2.162657 2.369723 3.405172 3.858704 4.289238 8 C 2.490753 3.405172 3.010598 2.809942 4.090049 9 H 2.799152 3.858703 2.809943 2.234331 3.847775 10 H 3.480643 4.289238 4.090049 3.847774 5.169089 11 C 3.582432 4.231640 3.251301 3.066720 3.692617 12 H 4.219305 4.912050 3.557883 3.184767 3.808669 13 H 3.160230 3.567337 2.961896 3.144586 3.237263 14 C 3.844771 4.588198 3.816706 3.517236 4.527364 15 H 4.637558 5.486997 4.500702 3.972666 5.248936 16 H 3.698704 4.322841 4.043259 3.938392 4.846270 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112088 0.000000 9 H 2.134179 3.097556 1.081252 0.000000 10 H 2.127303 2.479567 1.080023 1.804417 0.000000 11 C 3.844965 4.588632 3.816734 3.516907 4.527535 12 H 4.637741 5.487393 4.500663 3.972280 5.248984 13 H 3.699024 4.323460 4.043400 3.938157 4.846577 14 C 3.582472 4.231883 3.251271 3.066396 3.692767 15 H 4.219235 4.912120 3.557726 3.184384 3.808627 16 H 3.160243 3.567574 2.961956 3.144389 3.237594 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082934 1.806553 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.126146 2.523807 3.100684 1.081763 0.000000 16 H 2.124392 3.100684 2.516281 1.082935 1.806553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286471 2.1914275 1.6230848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2621032693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719232404771E-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=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291721 0.000023062 0.000079178 2 1 0.000029192 -0.000004545 0.000034167 3 6 0.000114806 -0.000026717 -0.000104873 4 1 0.000006189 0.000003958 -0.000036470 5 1 0.000009517 -0.000001794 -0.000005979 6 6 0.000292125 -0.000022748 0.000079685 7 1 0.000029176 0.000004692 0.000034512 8 6 0.000114495 0.000027157 -0.000105198 9 1 0.000006223 -0.000004018 -0.000036818 10 1 0.000009528 0.000001837 -0.000005929 11 6 -0.000386186 0.000260844 0.000031743 12 1 0.000144411 -0.000177224 -0.000354352 13 1 -0.000209609 -0.000174901 0.000356486 14 6 -0.000385698 -0.000261600 0.000031661 15 1 0.000144063 0.000177630 -0.000354323 16 1 -0.000209952 0.000174368 0.000356510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386186 RMS 0.000172984 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 = 0.420052001 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434422 0.735461 -0.238879 2 1 0 2.009865 1.186754 -1.053055 3 6 0 0.805764 1.506038 0.652460 4 1 0 0.219984 1.117345 1.473924 5 1 0 0.830296 2.585308 0.620448 6 6 0 1.435909 -0.732779 -0.238819 7 1 0 2.012478 -1.182973 -1.052807 8 6 0 0.808570 -1.504555 0.652412 9 1 0 0.221777 -1.116981 1.473683 10 1 0 0.835290 -2.583776 0.620493 11 6 0 -2.141437 0.661749 -0.428983 12 1 0 -2.722469 1.259232 0.259463 13 1 0 -1.554162 1.256812 -1.116084 14 6 0 -2.140108 -0.665725 -0.429162 15 1 0 -2.719942 -1.264556 0.259123 16 1 0 -1.551642 -1.259425 -1.116423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.335472 2.112009 0.000000 4 H 2.134102 3.097437 1.081214 0.000000 5 H 2.127286 2.479506 1.080024 1.804389 0.000000 6 C 1.468241 2.162641 2.490735 2.799093 3.480634 7 H 2.162641 2.369728 3.405124 3.858609 4.289205 8 C 2.490735 3.405125 3.010594 2.809924 4.090046 9 H 2.799093 3.858609 2.809925 2.234326 3.847759 10 H 3.480634 4.289205 4.090045 3.847758 5.169086 11 C 3.581667 4.230651 3.250898 3.066746 3.692232 12 H 4.219292 4.911512 3.558622 3.186389 3.809321 13 H 3.157995 3.565273 2.959580 3.142481 3.235133 14 C 3.844059 4.587286 3.816362 3.517258 4.527051 15 H 4.637544 5.486512 4.501278 3.973960 5.249400 16 H 3.696787 4.321128 4.041546 3.936698 4.844824 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081215 0.000000 10 H 2.127286 2.479506 1.080024 1.804389 0.000000 11 C 3.844253 4.587719 3.816390 3.516931 4.527222 12 H 4.637726 5.486907 4.501240 3.973576 5.249448 13 H 3.697106 4.321745 4.041686 3.936464 4.845131 14 C 3.581707 4.230892 3.250867 3.066424 3.692383 15 H 4.219222 4.911580 3.558465 3.186008 3.809279 16 H 3.158007 3.565508 2.959640 3.142285 3.235464 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082173 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.125749 2.523789 3.099602 1.080992 0.000000 16 H 2.123992 3.099602 2.516238 1.082174 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288531 2.1922039 1.6234801 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2734068870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719217563180E-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 0.000306298 0.000000419 0.000059348 2 1 0.000041669 0.000000019 0.000016312 3 6 0.000104096 -0.000000425 -0.000083612 4 1 -0.000007255 0.000000014 -0.000018403 5 1 0.000009885 -0.000000003 -0.000006048 6 6 0.000306758 0.000000165 0.000059721 7 1 0.000041825 0.000000059 0.000016436 8 6 0.000103764 0.000000643 -0.000083837 9 1 -0.000007403 -0.000000026 -0.000018517 10 1 0.000009915 0.000000023 -0.000006020 11 6 -0.000389114 -0.000000061 0.000027738 12 1 -0.000103255 -0.000000453 -0.000059036 13 1 0.000037609 -0.000000739 0.000063628 14 6 -0.000389139 -0.000000699 0.000027707 15 1 -0.000103260 0.000000264 -0.000059041 16 1 0.000037603 0.000000800 0.000063623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389139 RMS 0.000109859 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 = 0.0007626193 Magnitude of analytic gradient = 0.0007611232 Magnitude of difference = 0.0000048429 Angle between gradients (degrees)= 0.3464 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692864102 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14361 # 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 1.446694 0.735475 -0.236430 2 1 0 2.030011 1.186767 -1.045053 3 6 0 0.809652 1.506029 0.648991 4 1 0 0.215961 1.117356 1.464871 5 1 0 0.834734 2.585314 0.617433 6 6 0 1.448203 -0.732770 -0.236352 7 1 0 2.032710 -1.182948 -1.044738 8 6 0 0.812443 -1.504538 0.648933 9 1 0 0.217673 -1.116998 1.464569 10 1 0 0.839746 -2.583772 0.617493 11 6 0 -2.156742 0.661727 -0.427819 12 1 0 -2.769413 1.259228 0.234000 13 1 0 -1.537957 1.256679 -1.088317 14 6 0 -2.155414 -0.665732 -0.427999 15 1 0 -2.766889 -1.264638 0.233656 16 1 0 -1.535440 -1.259265 -1.088659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094438 0.000000 3 C 1.335495 2.112106 0.000000 4 H 2.134235 3.097630 1.081294 0.000000 5 H 2.127318 2.479613 1.080037 1.804420 0.000000 6 C 1.468246 2.162665 2.490743 2.799204 3.480657 7 H 2.162666 2.369716 3.405170 3.858770 4.289261 8 C 2.490743 3.405171 3.010569 2.809959 4.090034 9 H 2.799204 3.858770 2.809960 2.234354 3.847794 10 H 3.480657 4.289261 4.090034 3.847792 5.169089 11 C 3.609269 4.264451 3.266781 3.069135 3.706976 12 H 4.274480 4.967464 3.611486 3.232279 3.859456 13 H 3.147302 3.568916 2.931157 3.100711 3.210065 14 C 3.869788 4.618473 3.829891 3.519343 4.539076 15 H 4.687826 5.536671 4.543208 4.010882 5.285934 16 H 3.687602 4.324051 4.020664 3.903363 4.827967 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112107 0.000000 9 H 2.134236 3.097632 1.081295 0.000000 10 H 2.127318 2.479614 1.080037 1.804422 0.000000 11 C 3.870001 4.618974 3.829903 3.518926 4.539259 12 H 4.688024 5.537127 4.543156 4.010416 5.285995 13 H 3.687940 4.324736 4.020788 3.903051 4.828284 14 C 3.609332 4.264770 3.266734 3.068713 3.707144 15 H 4.274434 4.967606 3.611318 3.231804 3.859437 16 H 3.147340 3.569236 2.931201 3.100422 3.210417 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.126195 2.523867 3.100794 1.081840 0.000000 16 H 2.124367 3.100794 2.515945 1.083107 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403446 2.1661874 1.6073575 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248994029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718469188900E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274053 0.000025165 0.000078523 2 1 0.000026393 -0.000004863 0.000035224 3 6 0.000103702 -0.000028929 -0.000110431 4 1 0.000006528 0.000004156 -0.000037708 5 1 0.000008347 -0.000001893 -0.000006410 6 6 0.000274543 -0.000024970 0.000079178 7 1 0.000026354 0.000005038 0.000035678 8 6 0.000103352 0.000029418 -0.000110844 9 1 0.000006594 -0.000004241 -0.000038162 10 1 0.000008362 0.000001941 -0.000006345 11 6 -0.000358662 0.000284983 0.000038590 12 1 0.000186590 -0.000193898 -0.000372713 13 1 -0.000246927 -0.000190814 0.000374800 14 6 -0.000358150 -0.000285684 0.000038495 15 1 0.000186216 0.000194405 -0.000372690 16 1 -0.000247296 0.000190186 0.000374813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374813 RMS 0.000179121 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 = 0.462139261 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446254 0.735476 -0.236588 2 1 0 2.029192 1.186769 -1.045431 3 6 0 0.809607 1.506027 0.649067 4 1 0 0.216323 1.117354 1.465191 5 1 0 0.834659 2.585313 0.617495 6 6 0 1.447762 -0.732771 -0.236511 7 1 0 2.031887 -1.182951 -1.045117 8 6 0 0.812399 -1.504536 0.649009 9 1 0 0.218039 -1.116995 1.464890 10 1 0 0.839670 -2.583771 0.617554 11 6 0 -2.156288 0.661728 -0.427747 12 1 0 -2.769906 1.259216 0.231825 13 1 0 -1.536565 1.256657 -1.086021 14 6 0 -2.154960 -0.665732 -0.427927 15 1 0 -2.767381 -1.264626 0.231482 16 1 0 -1.534048 -1.259241 -1.086363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.335460 2.112021 0.000000 4 H 2.134154 3.097504 1.081254 0.000000 5 H 2.127299 2.479547 1.080038 1.804392 0.000000 6 C 1.468248 2.162648 2.490724 2.799141 3.480647 7 H 2.162648 2.369722 3.405118 3.858668 4.289224 8 C 2.490724 3.405119 3.010564 2.809940 4.090031 9 H 2.799141 3.858668 2.809941 2.234350 3.847777 10 H 3.480647 4.289225 4.090030 3.847776 5.169086 11 C 3.608364 4.263267 3.266328 3.069217 3.706545 12 H 4.274309 4.966686 3.612190 3.234019 3.860073 13 H 3.144896 3.566673 2.928692 3.098500 3.207802 14 C 3.868945 4.617380 3.829505 3.519414 4.538725 15 H 4.687667 5.535970 4.543759 4.012276 5.286373 16 H 3.685541 4.322189 4.018848 3.901593 4.826437 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134153 3.097504 1.081255 0.000000 10 H 2.127299 2.479547 1.080038 1.804393 0.000000 11 C 3.869157 4.617878 3.829517 3.519000 4.538908 12 H 4.687865 5.536423 4.543707 4.011813 5.286434 13 H 3.685878 4.322870 4.018973 3.901283 4.826753 14 C 3.608426 4.263582 3.266282 3.068798 3.706712 15 H 4.274262 4.966826 3.612023 3.233547 3.860054 16 H 3.144934 3.566989 2.928736 3.098215 3.208154 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082276 1.804953 0.000000 14 C 1.327460 2.125760 2.123930 0.000000 15 H 2.125760 2.523844 3.099611 1.080997 0.000000 16 H 2.123930 3.099612 2.515899 1.082277 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405266 2.1670685 1.6078169 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374873129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718451697858E-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 0.000290474 0.000000447 0.000056844 2 1 0.000039951 0.000000009 0.000016076 3 6 0.000091589 -0.000000199 -0.000086761 4 1 -0.000007804 0.000000068 -0.000018552 5 1 0.000008713 0.000000018 -0.000006417 6 6 0.000291052 0.000000106 0.000057317 7 1 0.000040145 0.000000067 0.000016233 8 6 0.000091197 0.000000393 -0.000087038 9 1 -0.000007986 -0.000000080 -0.000018696 10 1 0.000008753 0.000000000 -0.000006380 11 6 -0.000361905 0.000000162 0.000033326 12 1 -0.000098784 -0.000000590 -0.000063307 13 1 0.000037675 -0.000000896 0.000068700 14 6 -0.000361944 -0.000000870 0.000033277 15 1 -0.000098792 0.000000411 -0.000063315 16 1 0.000037666 0.000000956 0.000068692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361944 RMS 0.000103703 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 = 0.0007206823 Magnitude of analytic gradient = 0.0007184743 Magnitude of difference = 0.0000063851 Angle between gradients (degrees)= 0.4770 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765664642 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40484 # 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 1.458377 0.735490 -0.234131 2 1 0 2.049210 1.186781 -1.037299 3 6 0 0.813265 1.506028 0.645427 4 1 0 0.212098 1.117387 1.455884 5 1 0 0.838826 2.585329 0.614271 6 6 0 1.459913 -0.732763 -0.234031 7 1 0 2.052016 -1.182925 -1.036898 8 6 0 0.816039 -1.504529 0.645357 9 1 0 0.213711 -1.117035 1.455503 10 1 0 0.843860 -2.583778 0.614351 11 6 0 -2.171226 0.661705 -0.426416 12 1 0 -2.816038 1.259217 0.204221 13 1 0 -1.520453 1.256516 -1.055831 14 6 0 -2.169900 -0.665739 -0.426599 15 1 0 -2.813518 -1.264711 0.203872 16 1 0 -1.517941 -1.259075 -1.056179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094452 0.000000 3 C 1.335485 2.112119 0.000000 4 H 2.134293 3.097701 1.081334 0.000000 5 H 2.127330 2.479647 1.080053 1.804426 0.000000 6 C 1.468254 2.162674 2.490740 2.799269 3.480675 7 H 2.162674 2.369708 3.405171 3.858846 4.289281 8 C 2.490740 3.405171 3.010558 2.810007 4.090039 9 H 2.799269 3.858845 2.810008 2.234422 3.847848 10 H 3.480675 4.289281 4.090038 3.847846 5.169109 11 C 3.635442 4.296622 3.281603 3.070982 3.720722 12 H 4.328634 5.021679 3.664345 3.279693 3.909571 13 H 3.133702 3.570393 2.898755 3.054473 3.181381 14 C 3.894212 4.648190 3.842537 3.520965 4.550306 15 H 4.737271 5.585377 4.585360 4.049232 5.322673 16 H 3.675938 4.325174 3.996971 3.866660 4.808762 6 7 8 9 10 6 C 0.000000 7 H 1.094453 0.000000 8 C 1.335485 2.112120 0.000000 9 H 2.134294 3.097704 1.081336 0.000000 10 H 2.127330 2.479648 1.080053 1.804428 0.000000 11 C 3.894448 4.648777 3.842528 3.520435 4.550506 12 H 4.737490 5.585910 4.585289 4.048661 5.322750 13 H 3.676298 4.325941 3.997075 3.866247 4.809090 14 C 3.635536 4.297037 3.281538 3.070436 3.720914 15 H 4.328619 5.021914 3.664165 3.279101 3.909584 16 H 3.133775 3.570821 2.898781 3.054069 3.181763 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126236 2.124330 0.000000 15 H 2.126237 2.523929 3.100880 1.081899 0.000000 16 H 2.124330 3.100879 2.515592 1.083268 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525916 2.1421273 1.5921834 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9970293139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717729503110E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258604 0.000025488 0.000076474 2 1 0.000024120 -0.000004840 0.000034615 3 6 0.000098920 -0.000029121 -0.000109496 4 1 0.000007050 0.000004061 -0.000036749 5 1 0.000007787 -0.000001853 -0.000006458 6 6 0.000259198 -0.000025419 0.000077305 7 1 0.000024057 0.000005047 0.000035195 8 6 0.000098527 0.000029682 -0.000110009 9 1 0.000007146 -0.000004174 -0.000037323 10 1 0.000007806 0.000001907 -0.000006375 11 6 -0.000339718 0.000302867 0.000040400 12 1 0.000226851 -0.000206478 -0.000379819 13 1 -0.000283611 -0.000202469 0.000380890 14 6 -0.000339212 -0.000303530 0.000040281 15 1 0.000226463 0.000207091 -0.000379811 16 1 -0.000283988 0.000201741 0.000380880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380890 RMS 0.000184081 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 = 0.511672585 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457877 0.735491 -0.234317 2 1 0 2.048274 1.186782 -1.037751 3 6 0 0.813224 1.506026 0.645526 4 1 0 0.212524 1.117386 1.456278 5 1 0 0.838752 2.585328 0.614352 6 6 0 1.459411 -0.732764 -0.234218 7 1 0 2.051075 -1.182929 -1.037353 8 6 0 0.815998 -1.504527 0.645456 9 1 0 0.214142 -1.117033 1.455900 10 1 0 0.843785 -2.583778 0.614431 11 6 0 -2.170719 0.661707 -0.426340 12 1 0 -2.816452 1.259204 0.201824 13 1 0 -1.519039 1.256494 -1.053317 14 6 0 -2.169393 -0.665739 -0.426523 15 1 0 -2.813932 -1.264698 0.201475 16 1 0 -1.516527 -1.259051 -1.053665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.335449 2.112034 0.000000 4 H 2.134211 3.097575 1.081295 0.000000 5 H 2.127311 2.479580 1.080054 1.804399 0.000000 6 C 1.468256 2.162657 2.490720 2.799207 3.480664 7 H 2.162657 2.369713 3.405118 3.858744 4.289244 8 C 2.490721 3.405119 3.010554 2.809989 4.090036 9 H 2.799206 3.858744 2.809990 2.234420 3.847833 10 H 3.480664 4.289245 4.090036 3.847832 5.169108 11 C 3.634422 4.295279 3.281110 3.071114 3.720252 12 H 4.328324 5.020692 3.665016 3.281534 3.910154 13 H 3.131172 3.568028 2.896168 3.052168 3.179009 14 C 3.893260 4.646950 3.842116 3.521080 4.549922 15 H 4.736985 5.584486 4.585886 4.050715 5.323089 16 H 3.673773 4.323212 3.995077 3.864827 4.807169 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097576 1.081296 0.000000 10 H 2.127310 2.479579 1.080054 1.804400 0.000000 11 C 3.893495 4.647532 3.842108 3.520554 4.550121 12 H 4.737202 5.585015 4.585816 4.050149 5.323165 13 H 3.674132 4.323974 3.995181 3.864418 4.807495 14 C 3.634514 4.295689 3.281046 3.070573 3.720443 15 H 4.328308 5.020923 3.664837 3.280948 3.910166 16 H 3.131243 3.568451 2.896195 3.051770 3.179390 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.125773 2.523903 3.099623 1.081002 0.000000 16 H 2.123867 3.099624 2.515547 1.082386 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527455 2.1430881 1.5926932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105893378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717709940170E-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 0.000275694 0.000000475 0.000054540 2 1 0.000037822 0.000000001 0.000015480 3 6 0.000086627 -0.000000007 -0.000084877 4 1 -0.000007227 0.000000119 -0.000017901 5 1 0.000008153 0.000000035 -0.000006388 6 6 0.000276410 0.000000048 0.000055135 7 1 0.000038060 0.000000071 0.000015677 8 6 0.000086162 0.000000194 -0.000085211 9 1 -0.000007447 -0.000000130 -0.000018079 10 1 0.000008204 -0.000000018 -0.000006341 11 6 -0.000343175 0.000000413 0.000033737 12 1 -0.000092357 -0.000000761 -0.000065760 13 1 0.000034349 -0.000001051 0.000071066 14 6 -0.000343241 -0.000001085 0.000033648 15 1 -0.000092369 0.000000595 -0.000065775 16 1 0.000034335 0.000001104 0.000071051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343241 RMS 0.000098761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871340 Magnitude of analytic gradient = 0.0006842366 Magnitude of difference = 0.0000079442 Angle between gradients (degrees)= 0.6181 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822046089 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66605 # 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 1.469946 0.735506 -0.231835 2 1 0 2.068053 1.186794 -1.029620 3 6 0 0.816971 1.506034 0.641894 4 1 0 0.208621 1.117440 1.447045 5 1 0 0.842954 2.585352 0.611086 6 6 0 1.471517 -0.732757 -0.231706 7 1 0 2.070996 -1.182903 -1.029107 8 6 0 0.819722 -1.504527 0.641808 9 1 0 0.210106 -1.117093 1.446564 10 1 0 0.848017 -2.583793 0.611193 11 6 0 -2.185694 0.661684 -0.425035 12 1 0 -2.861181 1.259205 0.172643 13 1 0 -1.504428 1.256354 -1.021662 14 6 0 -2.184372 -0.665746 -0.425224 15 1 0 -2.858667 -1.264782 0.172285 16 1 0 -1.501924 -1.258889 -1.022020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094465 0.000000 3 C 1.335474 2.112127 0.000000 4 H 2.134350 3.097768 1.081371 0.000000 5 H 2.127337 2.479667 1.080070 1.804431 0.000000 6 C 1.468264 2.162683 2.490741 2.799346 3.480695 7 H 2.162684 2.369699 3.405174 3.858931 4.289297 8 C 2.490742 3.405174 3.010563 2.810082 4.090061 9 H 2.799346 3.858931 2.810084 2.234533 3.847937 10 H 3.480695 4.289298 4.090060 3.847934 5.169147 11 C 3.661486 4.328466 3.296553 3.073295 3.734535 12 H 4.381384 5.074251 3.716170 3.326842 3.958725 13 H 3.121219 3.573166 2.866818 3.008047 3.153141 14 C 3.918539 4.677640 3.855311 3.523004 4.561609 15 H 4.785536 5.632705 4.626907 4.087573 5.358925 16 H 3.665244 4.327372 3.973749 3.830037 4.789955 6 7 8 9 10 6 C 0.000000 7 H 1.094466 0.000000 8 C 1.335475 2.112129 0.000000 9 H 2.134352 3.097771 1.081373 0.000000 10 H 2.127337 2.479668 1.080070 1.804434 0.000000 11 C 3.918805 4.678335 3.855275 3.522327 4.561830 12 H 4.785779 5.633336 4.626810 4.086866 5.359021 13 H 3.665629 4.328243 3.973823 3.829493 4.790297 14 C 3.661620 4.329005 3.296466 3.072593 3.734762 15 H 4.381410 5.074606 3.715976 3.326105 3.958780 16 H 3.121339 3.573735 2.866827 3.007500 3.153566 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.126254 2.523988 3.100903 1.081912 0.000000 16 H 2.124272 3.100903 2.515244 1.083383 1.807526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650183 2.1184533 1.5771906 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8719109916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717019530721E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243789 0.000024492 0.000073098 2 1 0.000022053 -0.000004565 0.000032639 3 6 0.000099289 -0.000027851 -0.000102530 4 1 0.000007824 0.000003753 -0.000034040 5 1 0.000007712 -0.000001734 -0.000006133 6 6 0.000244504 -0.000024560 0.000074141 7 1 0.000021969 0.000004810 0.000033364 8 6 0.000098849 0.000028505 -0.000103154 9 1 0.000007952 -0.000003895 -0.000034751 10 1 0.000007736 0.000001797 -0.000006027 11 6 -0.000326748 0.000305317 0.000037281 12 1 0.000253039 -0.000208549 -0.000366472 13 1 -0.000306988 -0.000203651 0.000366004 14 6 -0.000326316 -0.000305954 0.000037129 15 1 0.000252673 0.000209253 -0.000366498 16 1 -0.000307337 0.000202832 0.000365949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366498 RMS 0.000182879 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 = 0.553008248 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469409 0.735506 -0.232042 2 1 0 2.067047 1.186796 -1.030127 3 6 0 0.816927 1.506033 0.642005 4 1 0 0.209080 1.117440 1.447487 5 1 0 0.842876 2.585352 0.611174 6 6 0 1.470977 -0.732758 -0.231914 7 1 0 2.069984 -1.182907 -1.029618 8 6 0 0.819679 -1.504526 0.641919 9 1 0 0.210572 -1.117093 1.447010 10 1 0 0.847938 -2.583793 0.611280 11 6 0 -2.185149 0.661685 -0.424950 12 1 0 -2.861542 1.259192 0.170075 13 1 0 -1.502999 1.256335 -1.018970 14 6 0 -2.183827 -0.665746 -0.425139 15 1 0 -2.859028 -1.264768 0.169717 16 1 0 -1.500495 -1.258868 -1.019328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.335440 2.112045 0.000000 4 H 2.134273 3.097648 1.081335 0.000000 5 H 2.127319 2.479601 1.080071 1.804406 0.000000 6 C 1.468265 2.162667 2.490723 2.799287 3.480684 7 H 2.162667 2.369704 3.405124 3.858835 4.289262 8 C 2.490723 3.405125 3.010560 2.810068 4.090060 9 H 2.799287 3.858835 2.810069 2.234534 3.847925 10 H 3.480685 4.289263 4.090059 3.847923 5.169147 11 C 3.660390 4.327026 3.296025 3.073446 3.734030 12 H 4.380990 5.073136 3.716824 3.328752 3.959290 13 H 3.118610 3.570741 2.864131 3.005648 3.150680 14 C 3.917515 4.676307 3.854860 3.523136 4.561196 15 H 4.785172 5.631696 4.627422 4.089120 5.359328 16 H 3.663015 4.325361 3.971795 3.828142 4.788314 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097649 1.081336 0.000000 10 H 2.127319 2.479601 1.080071 1.804408 0.000000 11 C 3.917780 4.676997 3.854825 3.522466 4.561416 12 H 4.785413 5.632322 4.627327 4.088419 5.359424 13 H 3.663398 4.326225 3.971869 3.827603 4.788654 14 C 3.660522 4.327558 3.295939 3.072752 3.734256 15 H 4.381015 5.073486 3.716631 3.328022 3.959344 16 H 3.118728 3.571302 2.864141 3.005108 3.151103 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805401 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.125785 2.523961 3.099637 1.081007 0.000000 16 H 2.123808 3.099638 2.515205 1.082496 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651489 2.1194618 1.5777319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8859426758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716999805396E-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 0.000260636 0.000000488 0.000052031 2 1 0.000035191 -0.000000004 0.000014469 3 6 0.000087728 0.000000135 -0.000078085 4 1 -0.000005676 0.000000159 -0.000016449 5 1 0.000008080 0.000000047 -0.000005971 6 6 0.000261522 0.000000003 0.000052779 7 1 0.000035483 0.000000070 0.000014714 8 6 0.000087176 0.000000060 -0.000078482 9 1 -0.000005943 -0.000000166 -0.000016668 10 1 0.000008145 -0.000000030 -0.000005911 11 6 -0.000330230 0.000000674 0.000029447 12 1 -0.000084095 -0.000000940 -0.000065647 13 1 0.000028228 -0.000001180 0.000070091 14 6 -0.000330338 -0.000001325 0.000029290 15 1 -0.000084114 0.000000790 -0.000065672 16 1 0.000028206 0.000001219 0.000070064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330338 RMS 0.000094340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569363 Magnitude of analytic gradient = 0.0006536072 Magnitude of difference = 0.0000090748 Angle between gradients (degrees)= 0.7382 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856009854 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92720 # 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 1.481489 0.735523 -0.229535 2 1 0 2.086437 1.186808 -1.022163 3 6 0 0.821060 1.506046 0.638559 4 1 0 0.206008 1.117511 1.438674 5 1 0 0.847397 2.585382 0.608034 6 6 0 1.483105 -0.732751 -0.229368 7 1 0 2.089561 -1.182884 -1.021502 8 6 0 0.823783 -1.504530 0.638453 9 1 0 0.207329 -1.117167 1.438061 10 1 0 0.852501 -2.583812 0.608179 11 6 0 -2.200519 0.661662 -0.423851 12 1 0 -2.904495 1.259190 0.139938 13 1 0 -1.490969 1.256205 -0.986820 14 6 0 -2.199203 -0.665754 -0.424049 15 1 0 -2.901994 -1.264844 0.139561 16 1 0 -1.488479 -1.258720 -0.987198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.335463 2.112130 0.000000 4 H 2.134406 3.097827 1.081403 0.000000 5 H 2.127340 2.479671 1.080088 1.804435 0.000000 6 C 1.468275 2.162693 2.490746 2.799431 3.480715 7 H 2.162694 2.369694 3.405179 3.859022 4.289310 8 C 2.490746 3.405179 3.010578 2.810178 4.090093 9 H 2.799432 3.859022 2.810181 2.234679 3.848051 10 H 3.480714 4.289311 4.090092 3.848048 5.169196 11 C 3.687871 4.360246 3.312346 3.077040 3.749037 12 H 4.432560 5.124951 3.766871 3.373725 4.006818 13 H 3.111285 3.578254 2.837209 2.963443 3.127016 14 C 3.943210 4.707063 3.868829 3.526303 4.573494 15 H 4.832455 5.678437 4.667757 4.125893 5.394594 16 H 3.656742 4.331496 3.952339 3.795078 4.772651 6 7 8 9 10 6 C 0.000000 7 H 1.094479 0.000000 8 C 1.335463 2.112132 0.000000 9 H 2.134408 3.097832 1.081405 0.000000 10 H 2.127339 2.479672 1.080088 1.804439 0.000000 11 C 3.943514 4.707900 3.868757 3.525434 4.573743 12 H 4.832727 5.679195 4.667625 4.125003 5.394714 13 H 3.657157 4.332499 3.952372 3.794359 4.773008 14 C 3.688060 4.360948 3.312235 3.076138 3.749312 15 H 4.432643 5.125466 3.766663 3.372803 4.006933 16 H 3.111473 3.579008 2.837202 2.962716 3.127504 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807664 0.000000 14 C 1.327417 2.126247 2.124201 0.000000 15 H 2.126248 2.524036 3.100873 1.081887 0.000000 16 H 2.124201 3.100872 2.514926 1.083455 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772394 2.0944954 1.5620676 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433667254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716349205763E-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=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228620 0.000022193 0.000068067 2 1 0.000020194 -0.000004051 0.000029349 3 6 0.000102796 -0.000025172 -0.000090285 4 1 0.000008580 0.000003255 -0.000029824 5 1 0.000007960 -0.000001546 -0.000005480 6 6 0.000229487 -0.000022418 0.000069370 7 1 0.000020084 0.000004341 0.000030247 8 6 0.000102297 0.000025947 -0.000091039 9 1 0.000008742 -0.000003428 -0.000030694 10 1 0.000007993 0.000001617 -0.000005346 11 6 -0.000316727 0.000294629 0.000030059 12 1 0.000264543 -0.000201553 -0.000337368 13 1 -0.000316041 -0.000196034 0.000335330 14 6 -0.000316443 -0.000295249 0.000029856 15 1 0.000264238 0.000202345 -0.000337451 16 1 -0.000316322 0.000195126 0.000335209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337451 RMS 0.000175921 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 = 0.580021978 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480948 0.735523 -0.229752 2 1 0 2.085433 1.186809 -1.022687 3 6 0 0.821009 1.506046 0.638667 4 1 0 0.206457 1.117514 1.439125 5 1 0 0.847312 2.585383 0.608115 6 6 0 1.482562 -0.732752 -0.229586 7 1 0 2.088547 -1.182887 -1.022031 8 6 0 0.823733 -1.504530 0.638562 9 1 0 0.207787 -1.117169 1.438517 10 1 0 0.852413 -2.583813 0.608259 11 6 0 -2.199963 0.661663 -0.423754 12 1 0 -2.904815 1.259176 0.137273 13 1 0 -1.489564 1.256190 -0.984017 14 6 0 -2.198648 -0.665754 -0.423952 15 1 0 -2.902314 -1.264830 0.136896 16 1 0 -1.487074 -1.258704 -0.984394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.335432 2.112056 0.000000 4 H 2.134337 3.097720 1.081371 0.000000 5 H 2.127322 2.479611 1.080090 1.804414 0.000000 6 C 1.468276 2.162679 2.490730 2.799380 3.480705 7 H 2.162678 2.369698 3.405133 3.858937 4.289277 8 C 2.490730 3.405135 3.010577 2.810168 4.090094 9 H 2.799380 3.858937 2.810170 2.234683 3.848045 10 H 3.480705 4.289279 4.090093 3.848041 5.169199 11 C 3.686760 4.358798 3.311796 3.077171 3.748511 12 H 4.432137 5.123799 3.767506 3.375634 4.007364 13 H 3.108690 3.575879 2.834480 2.960969 3.124520 14 C 3.942171 4.705722 3.868359 3.526419 4.573065 15 H 4.832062 5.677392 4.668260 4.127447 5.394986 16 H 3.654529 4.329527 3.950369 3.793140 4.771001 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097721 1.081372 0.000000 10 H 2.127322 2.479610 1.080090 1.804416 0.000000 11 C 3.942473 4.706551 3.868288 3.525559 4.573311 12 H 4.832333 5.678144 4.668130 4.126566 5.395106 13 H 3.654941 4.330522 3.950403 3.792427 4.771355 14 C 3.686946 4.359491 3.311687 3.076280 3.748785 15 H 4.432217 5.124306 3.767300 3.374722 4.007477 16 H 3.108874 3.576623 2.834475 2.960252 3.125006 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.125794 2.524008 3.099652 1.081013 0.000000 16 H 2.123756 3.099653 2.514895 1.082600 1.805611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773597 2.0955042 1.5626119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572912896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716330993537E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244274 0.000000475 0.000048935 2 1 0.000032065 -0.000000003 0.000013048 3 6 0.000092787 0.000000216 -0.000067214 4 1 -0.000003435 0.000000179 -0.000014315 5 1 0.000008331 0.000000052 -0.000005221 6 6 0.000245368 -0.000000018 0.000049874 7 1 0.000032423 0.000000062 0.000013354 8 6 0.000092131 -0.000000002 -0.000067681 9 1 -0.000003762 -0.000000181 -0.000014585 10 1 0.000008413 -0.000000034 -0.000005142 11 6 -0.000320027 0.000000858 0.000021601 12 1 -0.000074645 -0.000001059 -0.000062770 13 1 0.000020494 -0.000001227 0.000065817 14 6 -0.000320202 -0.000001497 0.000021338 15 1 -0.000074675 0.000000927 -0.000062812 16 1 0.000020460 0.000001250 0.000065771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320202 RMS 0.000089957 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 = 0.0006265104 Magnitude of analytic gradient = 0.0006232385 Magnitude of difference = 0.0000093257 Angle between gradients (degrees)= 0.8007 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 = 0.872965781 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18827 # 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 1.493062 0.735539 -0.227237 2 1 0 2.104258 1.186824 -1.015073 3 6 0 0.825765 1.506061 0.635572 4 1 0 0.204648 1.117595 1.431056 5 1 0 0.852381 2.585414 0.605257 6 6 0 1.494740 -0.732746 -0.227017 7 1 0 2.107621 -1.182868 -1.014212 8 6 0 0.828452 -1.504534 0.635441 9 1 0 0.205752 -1.117250 1.430267 10 1 0 0.857540 -2.583832 0.605455 11 6 0 -2.215987 0.661640 -0.423008 12 1 0 -2.945757 1.259169 0.106850 13 1 0 -1.480859 1.256075 -0.952320 14 6 0 -2.214682 -0.665763 -0.423222 15 1 0 -2.943277 -1.264896 0.106442 16 1 0 -1.478391 -1.258580 -0.952731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094488 0.000000 3 C 1.335450 2.112128 0.000000 4 H 2.134458 3.097880 1.081428 0.000000 5 H 2.127335 2.479661 1.080107 1.804437 0.000000 6 C 1.468287 2.162706 2.490752 2.799519 3.480732 7 H 2.162706 2.369695 3.405184 3.859116 4.289319 8 C 2.490752 3.405185 3.010595 2.810284 4.090129 9 H 2.799521 3.859116 2.810287 2.234845 3.848180 10 H 3.480732 4.289320 4.090127 3.848175 5.169249 11 C 3.714947 4.392138 3.329548 3.083005 3.764720 12 H 4.482066 5.173644 3.816396 3.420324 4.053787 13 H 3.104981 3.586334 2.811478 2.922429 3.104383 14 C 3.968555 4.736624 3.883579 3.531554 4.586371 15 H 4.877928 5.722441 4.707851 4.164168 5.429616 16 H 3.651354 4.338117 3.933838 3.763146 4.757743 6 7 8 9 10 6 C 0.000000 7 H 1.094490 0.000000 8 C 1.335451 2.112131 0.000000 9 H 2.134462 3.097885 1.081431 0.000000 10 H 2.127335 2.479662 1.080107 1.804442 0.000000 11 C 3.968907 4.737649 3.883456 3.530424 4.586654 12 H 4.878238 5.723369 4.707665 4.163028 5.429763 13 H 3.651802 4.339292 3.933810 3.762186 4.758115 14 C 3.715211 4.393060 3.329410 3.081844 3.765065 15 H 4.482228 5.174375 3.816176 3.419165 4.053987 16 H 3.105265 3.587338 2.811460 2.921471 3.104966 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807700 0.000000 14 C 1.327404 2.126219 2.124124 0.000000 15 H 2.126220 2.524066 3.100797 1.081829 0.000000 16 H 2.124123 3.100795 2.514656 1.083484 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888914 2.0697775 1.5465978 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6064608323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715727011463E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212275 0.000018937 0.000061429 2 1 0.000018461 -0.000003376 0.000025114 3 6 0.000106994 -0.000021495 -0.000074605 4 1 0.000009123 0.000002643 -0.000024704 5 1 0.000008315 -0.000001318 -0.000004606 6 6 0.000213343 -0.000019345 0.000063064 7 1 0.000018330 0.000003720 0.000026224 8 6 0.000106412 0.000022418 -0.000075514 9 1 0.000009318 -0.000002855 -0.000025769 10 1 0.000008359 0.000001400 -0.000004436 11 6 -0.000306225 0.000272678 0.000020383 12 1 0.000260637 -0.000186652 -0.000297181 13 1 -0.000309718 -0.000181034 0.000294033 14 6 -0.000306179 -0.000273287 0.000020100 15 1 0.000260439 0.000187539 -0.000297348 16 1 -0.000309884 0.000180025 0.000293816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309884 RMS 0.000163779 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 = 0.587913242 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492548 0.735539 -0.227451 2 1 0 2.103316 1.186825 -1.015581 3 6 0 0.825704 1.506062 0.635666 4 1 0 0.205052 1.117600 1.431479 5 1 0 0.852287 2.585416 0.605322 6 6 0 1.494223 -0.732747 -0.227233 7 1 0 2.106666 -1.182870 -1.014727 8 6 0 0.828393 -1.504535 0.635536 9 1 0 0.206167 -1.117254 1.430698 10 1 0 0.857443 -2.583835 0.605518 11 6 0 -2.215447 0.661641 -0.422899 12 1 0 -2.946055 1.259156 0.104160 13 1 0 -1.479507 1.256064 -0.949471 14 6 0 -2.214142 -0.665763 -0.423113 15 1 0 -2.943574 -1.264882 0.103752 16 1 0 -1.477040 -1.258569 -0.949882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094460 0.000000 3 C 1.335424 2.112065 0.000000 4 H 2.134401 3.097789 1.081402 0.000000 5 H 2.127320 2.479608 1.080108 1.804420 0.000000 6 C 1.468288 2.162693 2.490738 2.799478 3.480724 7 H 2.162693 2.369698 3.405146 3.859045 4.289290 8 C 2.490739 3.405148 3.010597 2.810279 4.090132 9 H 2.799478 3.859045 2.810282 2.234854 3.848179 10 H 3.480724 4.289293 4.090131 3.848174 5.169254 11 C 3.713878 4.390763 3.328994 3.083088 3.764192 12 H 4.481667 5.172542 3.817018 3.422176 4.054323 13 H 3.102479 3.584101 2.808764 2.919903 3.101906 14 C 3.967554 4.735350 3.883104 3.531628 4.585938 15 H 4.877557 5.721440 4.708346 4.165685 5.430003 16 H 3.649223 4.336267 3.931892 3.761182 4.756116 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097790 1.081404 0.000000 10 H 2.127320 2.479608 1.080108 1.804423 0.000000 11 C 3.967903 4.736364 3.882983 3.530510 4.586219 12 H 4.877865 5.722359 4.708163 4.164556 5.430150 13 H 3.649667 4.337430 3.931864 3.760231 4.756485 14 C 3.714139 4.391673 3.328858 3.081940 3.764534 15 H 4.481826 5.173263 3.816800 3.421031 4.054520 16 H 3.102759 3.585092 2.808749 2.918958 3.102484 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.125800 2.524039 3.099668 1.081019 0.000000 16 H 2.123714 3.099669 2.514634 1.082693 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890141 2.0707416 1.5471182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6197454204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715711499830E-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 0.000225980 0.000000434 0.000045002 2 1 0.000028557 0.000000003 0.000011314 3 6 0.000099090 0.000000226 -0.000053912 4 1 -0.000000905 0.000000179 -0.000011762 5 1 0.000008691 0.000000050 -0.000004259 6 6 0.000227344 -0.000000016 0.000046188 7 1 0.000029002 0.000000049 0.000011697 8 6 0.000098292 0.000000018 -0.000054464 9 1 -0.000001309 -0.000000174 -0.000012096 10 1 0.000008794 -0.000000029 -0.000004157 11 6 -0.000309282 0.000000947 0.000012056 12 1 -0.000064909 -0.000001101 -0.000057736 13 1 0.000012607 -0.000001197 0.000059184 14 6 -0.000309553 -0.000001580 0.000011638 15 1 -0.000064955 0.000000989 -0.000057803 16 1 0.000012557 0.000001202 0.000059112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309553 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 = 0.0005934239 Magnitude of analytic gradient = 0.0005906341 Magnitude of difference = 0.0000087798 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869039936 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44927 # 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 1.504649 0.735556 -0.224968 2 1 0 2.121364 1.186842 -1.008505 3 6 0 0.831219 1.506074 0.633044 4 1 0 0.204794 1.117685 1.424418 5 1 0 0.858031 2.585445 0.602864 6 6 0 1.506411 -0.732742 -0.224676 7 1 0 2.125054 -1.182858 -1.007368 8 6 0 0.833857 -1.504533 0.632880 9 1 0 0.205601 -1.117332 1.423390 10 1 0 0.863265 -2.583849 0.603137 11 6 0 -2.232215 0.661617 -0.422594 12 1 0 -2.984932 1.259140 0.073971 13 1 0 -1.474341 1.255968 -0.918893 14 6 0 -2.230928 -0.665774 -0.422836 15 1 0 -2.982487 -1.264937 0.073510 16 1 0 -1.471911 -1.258472 -0.919361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094498 0.000000 3 C 1.335437 2.112124 0.000000 4 H 2.134507 3.097924 1.081446 0.000000 5 H 2.127325 2.479639 1.080126 1.804436 0.000000 6 C 1.468299 2.162720 2.490756 2.799606 3.480745 7 H 2.162721 2.369703 3.405190 3.859207 4.289324 8 C 2.490756 3.405191 3.010608 2.810388 4.090160 9 H 2.799608 3.859207 2.810392 2.235017 3.848309 10 H 3.480744 4.289326 4.090158 3.848303 5.169297 11 C 3.742816 4.424115 3.348448 3.091676 3.781838 12 H 4.529884 5.220272 3.864783 3.466709 4.099656 13 H 3.102699 3.597485 2.790461 2.886126 3.085971 14 C 3.994673 4.766302 3.899814 3.539182 4.600451 15 H 4.921936 5.764657 4.747203 4.202451 5.463995 16 H 3.649416 4.347313 3.918811 3.735071 4.745682 6 7 8 9 10 6 C 0.000000 7 H 1.094500 0.000000 8 C 1.335438 2.112127 0.000000 9 H 2.134511 3.097931 1.081451 0.000000 10 H 2.127324 2.479640 1.080126 1.804441 0.000000 11 C 3.995088 4.767582 3.899619 3.537691 4.600779 12 H 4.922291 5.765814 4.746938 4.200959 5.464175 13 H 3.649902 4.348717 3.918692 3.733771 4.746069 14 C 3.743188 4.425340 3.348277 3.090167 3.782283 15 H 4.530160 5.221303 3.864554 3.465237 4.099980 16 H 3.103124 3.598836 2.790441 2.884865 3.086692 11 12 13 14 15 11 C 0.000000 12 H 1.081755 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126178 2.124050 0.000000 15 H 2.126180 2.524079 3.100698 1.081756 0.000000 16 H 2.124048 3.100696 2.514441 1.083483 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996890 2.0441406 1.5307218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586942587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000270 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715157976481E-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=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-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 0.000194472 0.000015113 0.000053461 2 1 0.000016835 -0.000002619 0.000020379 3 6 0.000109579 -0.000017232 -0.000057737 4 1 0.000009276 0.000001996 -0.000019294 5 1 0.000008573 -0.000001069 -0.000003654 6 6 0.000195823 -0.000015737 0.000055535 7 1 0.000016690 0.000003028 0.000021757 8 6 0.000108866 0.000018341 -0.000058850 9 1 0.000009495 -0.000002252 -0.000020604 10 1 0.000008634 0.000001163 -0.000003437 11 6 -0.000292479 0.000245365 0.000010362 12 1 0.000246487 -0.000167852 -0.000253951 13 1 -0.000292968 -0.000162704 0.000250322 14 6 -0.000292762 -0.000245971 0.000009965 15 1 0.000246447 0.000168867 -0.000254234 16 1 -0.000292968 0.000161563 0.000249981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292968 RMS 0.000148980 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 = 0.573574855 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504186 0.735556 -0.225168 2 1 0 2.120526 1.186843 -1.008970 3 6 0 0.831150 1.506076 0.633119 4 1 0 0.205135 1.117691 1.424791 5 1 0 0.857932 2.585449 0.602909 6 6 0 1.505944 -0.732742 -0.224878 7 1 0 2.124201 -1.182859 -1.007842 8 6 0 0.833790 -1.504536 0.632956 9 1 0 0.205957 -1.117338 1.423772 10 1 0 0.863163 -2.583852 0.603180 11 6 0 -2.231713 0.661618 -0.422478 12 1 0 -2.985208 1.259129 0.071329 13 1 0 -1.473088 1.255961 -0.916077 14 6 0 -2.230427 -0.665773 -0.422720 15 1 0 -2.982762 -1.264924 0.070869 16 1 0 -1.470657 -1.258466 -0.916544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.335416 2.112073 0.000000 4 H 2.134461 3.097853 1.081426 0.000000 5 H 2.127312 2.479595 1.080127 1.804424 0.000000 6 C 1.468300 2.162711 2.490746 2.799574 3.480739 7 H 2.162710 2.369705 3.405159 3.859151 4.289300 8 C 2.490746 3.405161 3.010613 2.810389 4.090166 9 H 2.799575 3.859152 2.810391 2.235030 3.848313 10 H 3.480739 4.289304 4.090163 3.848308 5.169304 11 C 3.741836 4.422874 3.347913 3.091704 3.781329 12 H 4.529536 5.219271 3.865382 3.468451 4.100174 13 H 3.100377 3.595479 2.787845 2.883611 3.083588 14 C 3.993755 4.765150 3.899356 3.539209 4.600035 15 H 4.921611 5.763745 4.747683 4.203885 5.464373 16 H 3.647440 4.345650 3.916946 3.733129 4.744127 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335415 2.112073 0.000000 9 H 2.134462 3.097854 1.081428 0.000000 10 H 2.127312 2.479595 1.080127 1.804427 0.000000 11 C 3.994166 4.766417 3.899163 3.537733 4.600359 12 H 4.921965 5.764892 4.747422 4.202407 5.464552 13 H 3.647921 4.347039 3.916827 3.731840 4.744510 14 C 3.742204 4.424085 3.347745 3.090211 3.781771 15 H 4.529808 5.220289 3.865156 3.466995 4.100496 16 H 3.100797 3.596812 2.787827 2.882366 3.084304 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.125801 2.524055 3.099684 1.081027 0.000000 16 H 2.123683 3.099684 2.514428 1.082772 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998192 2.0450205 1.5311956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4709161246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715145415614E-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 0.000205700 0.000000379 0.000040204 2 1 0.000024857 0.000000010 0.000009419 3 6 0.000104024 0.000000186 -0.000040182 4 1 0.000001504 0.000000163 -0.000009114 5 1 0.000008952 0.000000044 -0.000003242 6 6 0.000207430 -0.000000001 0.000041726 7 1 0.000025422 0.000000033 0.000009907 8 6 0.000103023 0.000000097 -0.000040851 9 1 0.000000992 -0.000000148 -0.000009536 10 1 0.000009084 -0.000000019 -0.000003107 11 6 -0.000295337 0.000000920 0.000002830 12 1 -0.000055748 -0.000001053 -0.000051634 13 1 0.000005863 -0.000001097 0.000051612 14 6 -0.000295742 -0.000001555 0.000002198 15 1 -0.000055814 0.000000960 -0.000051735 16 1 0.000005791 0.000001083 0.000051505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295742 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 = 0.0000000212 Magnitude of corrector gradient = 0.0005560677 Magnitude of analytic gradient = 0.0005539707 Magnitude of difference = 0.0000076862 Angle between gradients (degrees)= 0.7634 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 = 0.854666740 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71027 # 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 1.516181 0.735573 -0.222770 2 1 0 2.137599 1.186863 -1.002593 3 6 0 0.837443 1.506085 0.631035 4 1 0 0.206543 1.117774 1.418899 5 1 0 0.864364 2.585473 0.600911 6 6 0 1.518062 -0.732737 -0.222373 7 1 0 2.141754 -1.182853 -1.001062 8 6 0 0.840012 -1.504526 0.630826 9 1 0 0.206929 -1.117406 1.417532 10 1 0 0.869705 -2.583858 0.601295 11 6 0 -2.249159 0.661593 -0.422630 12 1 0 -3.022141 1.259108 0.041607 13 1 0 -1.471191 1.255879 -0.886853 14 6 0 -2.247903 -0.665787 -0.422918 15 1 0 -3.019752 -1.264969 0.041060 16 1 0 -1.468820 -1.258396 -0.887411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094508 0.000000 3 C 1.335423 2.112119 0.000000 4 H 2.134550 3.097963 1.081457 0.000000 5 H 2.127310 2.479609 1.080144 1.804431 0.000000 6 C 1.468311 2.162738 2.490757 2.799687 3.480752 7 H 2.162739 2.369720 3.405195 3.859293 4.289327 8 C 2.490758 3.405197 3.010612 2.810480 4.090181 9 H 2.799689 3.859293 2.810486 2.235180 3.848429 10 H 3.480752 4.289329 4.090178 3.848421 5.169334 11 C 3.771366 4.455998 3.369049 3.103193 3.800392 12 H 4.576063 5.264836 3.912137 3.513020 4.144513 13 H 3.104209 3.611305 2.774235 2.854883 3.071820 14 C 4.021466 4.795932 3.917551 3.549322 4.615748 15 H 4.964520 5.805080 4.785892 4.240859 5.497790 16 H 3.650738 4.358763 3.907286 3.711077 4.736474 6 7 8 9 10 6 C 0.000000 7 H 1.094510 0.000000 8 C 1.335424 2.112123 0.000000 9 H 2.134555 3.097972 1.081463 0.000000 10 H 2.127309 2.479611 1.080144 1.804438 0.000000 11 C 4.021966 4.797571 3.917246 3.547310 4.616134 12 H 4.964934 5.806561 4.785507 4.238854 5.498009 13 H 3.651268 4.360485 3.907025 3.709280 4.736873 14 C 3.771894 4.457656 3.368838 3.101196 3.800985 15 H 4.576507 5.266299 3.911903 3.511114 4.145022 16 H 3.104844 3.613152 2.774225 2.853205 3.072750 11 12 13 14 15 11 C 0.000000 12 H 1.081684 0.000000 13 H 1.083473 1.807621 0.000000 14 C 1.327381 2.126135 2.123987 0.000000 15 H 2.126138 2.524077 3.100603 1.081686 0.000000 16 H 2.123985 3.100598 2.514277 1.083471 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094729 2.0177041 1.5145127 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3000635663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000000 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) = 0.714643340180E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-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=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175288 0.000011240 0.000044763 2 1 0.000015229 -0.000001876 0.000015664 3 6 0.000109218 -0.000012930 -0.000041781 4 1 0.000009053 0.000001391 -0.000014170 5 1 0.000008599 -0.000000820 -0.000002757 6 6 0.000177057 -0.000012132 0.000047450 7 1 0.000015087 0.000002369 0.000017401 8 6 0.000108288 0.000014280 -0.000043184 9 1 0.000009285 -0.000001703 -0.000015807 10 1 0.000008684 0.000000930 -0.000002476 11 6 -0.000274169 0.000218695 0.000001799 12 1 0.000229043 -0.000149325 -0.000214353 13 1 -0.000272602 -0.000145062 0.000210757 14 6 -0.000274904 -0.000219308 0.000001229 15 1 0.000229220 0.000150539 -0.000214789 16 1 -0.000272375 0.000143712 0.000210253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274904 RMS 0.000134131 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 = 0.543061516 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515773 0.735573 -0.222952 2 1 0 2.136873 1.186863 -1.003006 3 6 0 0.837370 1.506088 0.631091 4 1 0 0.206821 1.117783 1.419219 5 1 0 0.864265 2.585477 0.600939 6 6 0 1.517649 -0.732738 -0.222558 7 1 0 2.141009 -1.182854 -1.001487 8 6 0 0.839942 -1.504529 0.630884 9 1 0 0.207226 -1.117414 1.417864 10 1 0 0.869602 -2.583862 0.601319 11 6 0 -2.248706 0.661594 -0.422513 12 1 0 -3.022384 1.259099 0.039060 13 1 0 -1.470066 1.255875 -0.884125 14 6 0 -2.247449 -0.665787 -0.422801 15 1 0 -3.019994 -1.264956 0.038513 16 1 0 -1.467694 -1.258394 -0.884683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.335407 2.112081 0.000000 4 H 2.134517 3.097910 1.081443 0.000000 5 H 2.127300 2.479575 1.080145 1.804423 0.000000 6 C 1.468312 2.162731 2.490750 2.799666 3.480748 7 H 2.162730 2.369721 3.405172 3.859253 4.289308 8 C 2.490751 3.405175 3.010618 2.810487 4.090189 9 H 2.799666 3.859254 2.810490 2.235197 3.848437 10 H 3.480748 4.289313 4.090186 3.848430 5.169342 11 C 3.770491 4.454906 3.368549 3.103176 3.799918 12 H 4.575762 5.263939 3.912698 3.514623 4.145001 13 H 3.102112 3.609557 2.771777 2.852440 3.069586 14 C 4.020646 4.794917 3.917122 3.549310 4.615358 15 H 4.964238 5.804262 4.786345 4.242185 5.498148 16 H 3.648954 4.357314 3.905541 3.709202 4.735024 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134518 3.097912 1.081446 0.000000 10 H 2.127299 2.479574 1.080145 1.804428 0.000000 11 C 4.021141 4.796540 3.916821 3.547317 4.615741 12 H 4.964651 5.805730 4.785965 4.240199 5.498367 13 H 3.649478 4.359017 3.905281 3.707419 4.735417 14 C 3.771014 4.456546 3.368342 3.101200 3.800506 15 H 4.576201 5.265386 3.912468 3.512738 4.145506 16 H 3.102740 3.611382 2.771770 2.850781 3.070509 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082837 1.806093 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.125800 2.524056 3.099698 1.081036 0.000000 16 H 2.123660 3.099699 2.514270 1.082838 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096066 2.0184859 1.5149326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3110778946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714633280870E-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 0.000183891 0.000000324 0.000034729 2 1 0.000021154 0.000000014 0.000007516 3 6 0.000105941 0.000000137 -0.000027639 4 1 0.000003514 0.000000142 -0.000006634 5 1 0.000008974 0.000000035 -0.000002307 6 6 0.000186145 0.000000014 0.000036728 7 1 0.000021890 0.000000018 0.000008154 8 6 0.000104629 0.000000197 -0.000028484 9 1 0.000002846 -0.000000115 -0.000007181 10 1 0.000009145 -0.000000007 -0.000002128 11 6 -0.000276959 0.000000819 -0.000004610 12 1 -0.000047602 -0.000000955 -0.000045553 13 1 0.000000892 -0.000000971 0.000044403 14 6 -0.000277553 -0.000001468 -0.000005536 15 1 -0.000047699 0.000000880 -0.000045703 16 1 0.000000790 0.000000936 0.000044246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277553 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 = 0.0005138563 Magnitude of analytic gradient = 0.0005123893 Magnitude of difference = 0.0000065049 Angle between gradients (degrees)= 0.7076 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847945614 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97130 # 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 1.527556 0.735590 -0.220692 2 1 0 2.152813 1.186885 -0.997450 3 6 0 0.844383 1.506093 0.629555 4 1 0 0.209882 1.117863 1.414569 5 1 0 0.871317 2.585498 0.599403 6 6 0 1.529613 -0.732732 -0.220139 7 1 0 2.157655 -1.182855 -0.995334 8 6 0 0.846849 -1.504510 0.629281 9 1 0 0.209645 -1.117468 1.412701 10 1 0 0.876815 -2.583858 0.599953 11 6 0 -2.266675 0.661567 -0.423083 12 1 0 -3.057614 1.259074 0.009727 13 1 0 -1.470871 1.255802 -0.856071 14 6 0 -2.265466 -0.665805 -0.423445 15 1 0 -3.055316 -1.264992 0.009039 16 1 0 -1.468595 -1.258351 -0.856777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094517 0.000000 3 C 1.335410 2.112115 0.000000 4 H 2.134591 3.097997 1.081463 0.000000 5 H 2.127291 2.479575 1.080162 1.804423 0.000000 6 C 1.468323 2.162758 2.490755 2.799762 3.480755 7 H 2.162759 2.369746 3.405201 3.859373 4.289329 8 C 2.490756 3.405203 3.010605 2.810560 4.090191 9 H 2.799765 3.859375 2.810566 2.235332 3.848535 10 H 3.480754 4.289332 4.090187 3.848524 5.169359 11 C 3.800346 4.487509 3.391159 3.117452 3.820207 12 H 4.620705 5.307369 3.958635 3.559501 4.188510 13 H 3.108841 3.627096 2.762270 2.828385 3.061428 14 C 4.048708 4.825260 3.936638 3.561898 4.632127 15 H 5.005778 5.843742 4.824065 4.279606 5.531116 16 H 3.654767 4.371906 3.898872 3.690893 4.729780 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335412 2.112120 0.000000 9 H 2.134597 3.098008 1.081470 0.000000 10 H 2.127290 2.479576 1.080161 1.804432 0.000000 11 C 4.049328 4.827428 3.936165 3.559105 4.632593 12 H 5.006274 5.845699 4.823492 4.276828 5.531385 13 H 3.655350 4.374088 3.898387 3.688342 4.730182 14 C 3.801110 4.489811 3.390895 3.114740 3.821021 15 H 4.621406 5.309480 3.958403 3.556964 4.189301 16 H 3.109796 3.629681 2.762289 2.826104 3.062675 11 12 13 14 15 11 C 0.000000 12 H 1.081630 0.000000 13 H 1.083465 1.807586 0.000000 14 C 1.327372 2.126098 2.123939 0.000000 15 H 2.126102 2.524067 3.100529 1.081633 0.000000 16 H 2.123936 3.100522 2.514154 1.083462 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182028 1.9907534 1.4981188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323487718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000001 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) = 0.714182077021E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-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=2.86D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-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 0.000155097 0.000007691 0.000035895 2 1 0.000013574 -0.000001210 0.000011309 3 6 0.000105723 -0.000008970 -0.000027930 4 1 0.000008566 0.000000871 -0.000009638 5 1 0.000008354 -0.000000589 -0.000001997 6 6 0.000157511 -0.000008924 0.000039479 7 1 0.000013468 0.000001812 0.000013545 8 6 0.000104437 0.000010648 -0.000029770 9 1 0.000008778 -0.000001252 -0.000011729 10 1 0.000008475 0.000000718 -0.000001625 11 6 -0.000251538 0.000197256 -0.000004420 12 1 0.000214753 -0.000134284 -0.000182169 13 1 -0.000255040 -0.000131118 0.000178924 14 6 -0.000252923 -0.000197897 -0.000005241 15 1 0.000215248 0.000135840 -0.000182821 16 1 -0.000254482 0.000129409 0.000178189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255040 RMS 0.000121229 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 = 0.579980576 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527194 0.735589 -0.220858 2 1 0 2.152179 1.186884 -0.997821 3 6 0 0.844309 1.506097 0.629599 4 1 0 0.210110 1.117873 1.414847 5 1 0 0.871221 2.585503 0.599419 6 6 0 1.529245 -0.732733 -0.220310 7 1 0 2.156995 -1.182856 -0.995722 8 6 0 0.846779 -1.504515 0.629327 9 1 0 0.209897 -1.117477 1.412995 10 1 0 0.876713 -2.583863 0.599965 11 6 0 -2.266263 0.661567 -0.422969 12 1 0 -3.057810 1.259067 0.007272 13 1 0 -1.469870 1.255798 -0.853434 14 6 0 -2.265054 -0.665805 -0.423331 15 1 0 -3.055512 -1.264980 0.006583 16 1 0 -1.467593 -1.258351 -0.854141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335399 2.112088 0.000000 4 H 2.134569 3.097961 1.081453 0.000000 5 H 2.127284 2.479549 1.080163 1.804419 0.000000 6 C 1.468324 2.162753 2.490751 2.799749 3.480752 7 H 2.162752 2.369746 3.405184 3.859347 4.289314 8 C 2.490752 3.405189 3.010613 2.810571 4.090200 9 H 2.799750 3.859348 2.810575 2.235351 3.848547 10 H 3.480752 4.289320 4.090196 3.848538 5.169369 11 C 3.799559 4.486540 3.390691 3.117403 3.819766 12 H 4.620427 5.306545 3.959148 3.560970 4.188957 13 H 3.106955 3.625581 2.759975 2.826032 3.059347 14 C 4.047968 4.824359 3.936236 3.561859 4.631764 15 H 5.005517 5.842988 4.824481 4.280827 5.531447 16 H 3.653163 4.370649 3.897249 3.689097 4.728436 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134570 3.097964 1.081457 0.000000 10 H 2.127282 2.479548 1.080162 1.804425 0.000000 11 C 4.048582 4.826505 3.935767 3.559091 4.632225 12 H 5.006010 5.844927 4.823915 4.278076 5.531715 13 H 3.653737 4.372806 3.896764 3.686564 4.728829 14 C 3.800315 4.488818 3.390431 3.114720 3.820573 15 H 4.621121 5.308633 3.958921 3.558461 4.189743 16 H 3.107902 3.628138 2.759999 2.823778 3.060585 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806206 0.000000 14 C 1.327373 2.125797 2.123644 0.000000 15 H 2.125797 2.524049 3.099712 1.081046 0.000000 16 H 2.123645 3.099713 2.514151 1.082891 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183323 1.9914518 1.4984940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1423217612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714173776609E-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 0.000161239 0.000000273 0.000028831 2 1 0.000017569 0.000000016 0.000005694 3 6 0.000104503 0.000000117 -0.000017036 4 1 0.000005047 0.000000126 -0.000004441 5 1 0.000008722 0.000000030 -0.000001530 6 6 0.000164276 0.000000027 0.000031545 7 1 0.000018564 0.000000006 0.000006557 8 6 0.000102708 0.000000290 -0.000018159 9 1 0.000004141 -0.000000085 -0.000005180 10 1 0.000008950 0.000000005 -0.000001285 11 6 -0.000254442 0.000000712 -0.000009725 12 1 -0.000040483 -0.000000860 -0.000040133 13 1 -0.000002355 -0.000000872 0.000038255 14 6 -0.000255310 -0.000001398 -0.000011070 15 1 -0.000040624 0.000000806 -0.000040350 16 1 -0.000002503 0.000000810 0.000038028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255310 RMS 0.000067311 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 = 0.0004673755 Magnitude of analytic gradient = 0.0004663420 Magnitude of difference = 0.0000055995 Angle between gradients (degrees)= 0.6754 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 = 0.860287162 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23240 # 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 1.538662 0.735606 -0.218793 2 1 0 2.166834 1.186905 -0.993207 3 6 0 0.851967 1.506103 0.628599 4 1 0 0.214793 1.117957 1.411487 5 1 0 0.878793 2.585523 0.598309 6 6 0 1.540992 -0.732727 -0.217998 7 1 0 2.172744 -1.182864 -0.990178 8 6 0 0.854269 -1.504486 0.628224 9 1 0 0.213582 -1.117516 1.408837 10 1 0 0.884532 -2.583848 0.599119 11 6 0 -2.284582 0.661536 -0.423892 12 1 0 -3.091593 1.259043 -0.021936 13 1 0 -1.472764 1.255723 -0.826135 14 6 0 -2.283453 -0.665828 -0.424376 15 1 0 -3.089447 -1.265007 -0.022856 16 1 0 -1.470645 -1.258336 -0.827083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094526 0.000000 3 C 1.335399 2.112112 0.000000 4 H 2.134627 3.098027 1.081462 0.000000 5 H 2.127270 2.479537 1.080178 1.804412 0.000000 6 C 1.468335 2.162780 2.490751 2.799831 3.480754 7 H 2.162781 2.369779 3.405207 3.859449 4.289329 8 C 2.490752 3.405210 3.010590 2.810630 4.090192 9 H 2.799835 3.859451 2.810637 2.235475 3.848631 10 H 3.480753 4.289333 4.090186 3.848617 5.169374 11 C 3.829458 4.518322 3.414523 3.134296 3.841036 12 H 4.663905 5.347862 4.004485 3.606494 4.231810 13 H 3.115779 3.644081 2.753782 2.806026 3.054051 14 C 4.076131 4.853993 3.956880 3.576803 4.649405 15 H 5.045814 5.880642 4.861912 4.319012 5.564113 16 H 3.660840 4.386121 3.893027 3.674053 4.725130 6 7 8 9 10 6 C 0.000000 7 H 1.094530 0.000000 8 C 1.335400 2.112119 0.000000 9 H 2.134636 3.098041 1.081471 0.000000 10 H 2.127268 2.479539 1.080178 1.804424 0.000000 11 C 4.076933 4.856980 3.956132 3.572778 4.649984 12 H 5.046428 5.883337 4.861032 4.315012 5.564449 13 H 3.661488 4.389004 3.892171 3.670303 4.725516 14 C 3.830594 4.521632 3.414178 3.130475 3.842196 15 H 4.665015 5.350992 4.004266 3.602985 4.233049 16 H 3.117244 3.647819 2.753858 2.802818 3.055797 11 12 13 14 15 11 C 0.000000 12 H 1.081596 0.000000 13 H 1.083469 1.807582 0.000000 14 C 1.327365 2.126071 2.123908 0.000000 15 H 2.126078 2.524052 3.100484 1.081600 0.000000 16 H 2.123903 3.100473 2.514060 1.083464 1.807580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258996 1.9636072 1.4817006 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9579905218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 0.000001 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) = 0.713772286352E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134355 0.000004602 0.000027159 2 1 0.000011830 -0.000000643 0.000007414 3 6 0.000099675 -0.000005492 -0.000016427 4 1 0.000007947 0.000000444 -0.000005749 5 1 0.000007864 -0.000000389 -0.000001400 6 6 0.000137819 -0.000006280 0.000032119 7 1 0.000011836 0.000001391 0.000010376 8 6 0.000097790 0.000007633 -0.000018943 9 1 0.000008068 -0.000000914 -0.000008491 10 1 0.000008049 0.000000542 -0.000000893 11 6 -0.000225662 0.000182755 -0.000008275 12 1 0.000206882 -0.000123905 -0.000157741 13 1 -0.000243679 -0.000121998 0.000155068 14 6 -0.000228070 -0.000183463 -0.000009479 15 1 0.000207883 0.000126065 -0.000158720 16 1 -0.000242587 0.000119651 0.000153982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243679 RMS 0.000111109 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 = 0.575296281 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538328 0.735606 -0.218950 2 1 0 2.166259 1.186904 -0.993551 3 6 0 0.851889 1.506107 0.628635 4 1 0 0.214983 1.117969 1.411737 5 1 0 0.878697 2.585528 0.598320 6 6 0 1.540647 -0.732727 -0.218161 7 1 0 2.172129 -1.182864 -0.990549 8 6 0 0.854197 -1.504491 0.628264 9 1 0 0.213810 -1.117527 1.409113 10 1 0 0.884428 -2.583854 0.599124 11 6 0 -2.284191 0.661537 -0.423778 12 1 0 -3.091739 1.259040 -0.024353 13 1 0 -1.471855 1.255720 -0.823535 14 6 0 -2.283061 -0.665828 -0.424262 15 1 0 -3.089591 -1.264995 -0.025273 16 1 0 -1.469735 -1.258339 -0.824484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.335392 2.112096 0.000000 4 H 2.134615 3.098006 1.081457 0.000000 5 H 2.127265 2.479520 1.080179 1.804410 0.000000 6 C 1.468335 2.162777 2.490750 2.799827 3.480753 7 H 2.162775 2.369777 3.405196 3.859434 4.289318 8 C 2.490751 3.405202 3.010600 2.810644 4.090203 9 H 2.799827 3.859436 2.810649 2.235497 3.848646 10 H 3.480753 4.289326 4.090197 3.848634 5.169385 11 C 3.828719 4.517428 3.414069 3.134217 3.840611 12 H 4.663621 5.347063 4.004951 3.607862 4.232216 13 H 3.114040 3.642735 2.751596 2.803720 3.052075 14 C 4.075436 4.853159 3.956489 3.576738 4.649055 15 H 5.045547 5.879909 4.862290 4.320154 5.564415 16 H 3.659362 4.385003 3.891485 3.672302 4.723857 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112095 0.000000 9 H 2.134617 3.098009 1.081462 0.000000 10 H 2.127263 2.479517 1.080179 1.804418 0.000000 11 C 4.076228 4.856113 3.955749 3.572753 4.649627 12 H 5.046157 5.882579 4.861421 4.316195 5.564751 13 H 3.659996 4.387848 3.890630 3.668580 4.724230 14 C 3.829844 4.520700 3.413731 3.130441 3.841761 15 H 4.664721 5.350159 4.004739 3.604395 4.233448 16 H 3.115493 3.646430 2.751678 2.800555 3.053806 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806302 0.000000 14 C 1.327366 2.125795 2.123633 0.000000 15 H 2.125794 2.524036 3.099725 1.081057 0.000000 16 H 2.123635 3.099726 2.514060 1.082934 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260201 1.9642561 1.4820508 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9672983615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713765042110E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138334 0.000000233 0.000022694 2 1 0.000014137 0.000000012 0.000003967 3 6 0.000100310 0.000000149 -0.000008362 4 1 0.000006174 0.000000120 -0.000002527 5 1 0.000008229 0.000000029 -0.000000925 6 6 0.000142614 0.000000036 0.000026532 7 1 0.000015539 -0.000000003 0.000005184 8 6 0.000097734 0.000000371 -0.000009943 9 1 0.000004895 -0.000000058 -0.000003567 10 1 0.000008546 0.000000015 -0.000000577 11 6 -0.000228930 0.000000644 -0.000012677 12 1 -0.000034173 -0.000000811 -0.000035512 13 1 -0.000004290 -0.000000839 0.000033270 14 6 -0.000230227 -0.000001415 -0.000014659 15 1 -0.000034384 0.000000782 -0.000035832 16 1 -0.000004507 0.000000737 0.000032936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230227 RMS 0.000060226 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 = 0.0004180499 Magnitude of analytic gradient = 0.0004172574 Magnitude of difference = 0.0000051498 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 = 0.867669730 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49355 # 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 -11.49355 2 -0.04144 -11.23240 3 -0.04140 -10.97130 4 -0.04135 -10.71027 5 -0.04129 -10.44927 6 -0.04123 -10.18827 7 -0.04116 -9.92720 8 -0.04109 -9.66605 9 -0.04101 -9.40484 10 -0.04094 -9.14361 11 -0.04086 -8.88241 12 -0.04078 -8.62125 13 -0.04069 -8.36014 14 -0.04060 -8.09904 15 -0.04049 -7.83792 16 -0.04037 -7.57676 17 -0.04024 -7.31556 18 -0.04008 -7.05432 19 -0.03989 -6.79307 20 -0.03967 -6.53180 21 -0.03941 -6.27051 22 -0.03910 -6.00922 23 -0.03874 -5.74793 24 -0.03832 -5.48664 25 -0.03782 -5.22534 26 -0.03724 -4.96405 27 -0.03657 -4.70276 28 -0.03578 -4.44147 29 -0.03487 -4.18018 30 -0.03382 -3.91888 31 -0.03261 -3.65758 32 -0.03122 -3.39627 33 -0.02965 -3.13497 34 -0.02788 -2.87366 35 -0.02589 -2.61235 36 -0.02368 -2.35104 37 -0.02125 -2.08974 38 -0.01858 -1.82845 39 -0.01570 -1.56717 40 -0.01264 -1.30591 41 -0.00946 -1.04468 42 -0.00628 -0.78348 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52255 48 -0.01249 0.78382 49 -0.02126 1.04508 50 -0.03114 1.30634 51 -0.04158 1.56760 52 -0.05222 1.82887 53 -0.06274 2.09014 54 -0.07290 2.35143 55 -0.08243 2.61271 56 -0.09109 2.87400 57 -0.09858 3.13527 58 -0.10460 3.39649 59 -0.10886 3.65743 60 -0.11120 3.91534 61 -0.11226 4.16570 62 -0.11300 4.42632 63 -0.11358 4.68759 64 -0.11401 4.94891 65 -0.11432 5.21023 66 -0.11452 5.47156 67 -0.11462 5.73291 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538328 0.735606 -0.218950 2 1 0 2.166259 1.186904 -0.993551 3 6 0 0.851889 1.506107 0.628635 4 1 0 0.214983 1.117969 1.411737 5 1 0 0.878697 2.585528 0.598320 6 6 0 1.540647 -0.732727 -0.218161 7 1 0 2.172129 -1.182864 -0.990549 8 6 0 0.854197 -1.504491 0.628264 9 1 0 0.213810 -1.117527 1.409113 10 1 0 0.884428 -2.583854 0.599124 11 6 0 -2.284191 0.661537 -0.423778 12 1 0 -3.091739 1.259040 -0.024353 13 1 0 -1.471855 1.255720 -0.823535 14 6 0 -2.283061 -0.665828 -0.424262 15 1 0 -3.089591 -1.264995 -0.025273 16 1 0 -1.469735 -1.258339 -0.824484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.335392 2.112096 0.000000 4 H 2.134615 3.098006 1.081457 0.000000 5 H 2.127265 2.479520 1.080179 1.804410 0.000000 6 C 1.468335 2.162777 2.490750 2.799827 3.480753 7 H 2.162775 2.369777 3.405196 3.859434 4.289318 8 C 2.490751 3.405202 3.010600 2.810644 4.090203 9 H 2.799827 3.859436 2.810649 2.235497 3.848646 10 H 3.480753 4.289326 4.090197 3.848634 5.169385 11 C 3.828719 4.517428 3.414069 3.134217 3.840611 12 H 4.663621 5.347063 4.004951 3.607862 4.232216 13 H 3.114040 3.642735 2.751596 2.803720 3.052075 14 C 4.075436 4.853159 3.956489 3.576738 4.649055 15 H 5.045547 5.879909 4.862290 4.320154 5.564415 16 H 3.659362 4.385003 3.891485 3.672302 4.723857 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112095 0.000000 9 H 2.134617 3.098009 1.081462 0.000000 10 H 2.127263 2.479517 1.080179 1.804418 0.000000 11 C 4.076228 4.856113 3.955749 3.572753 4.649627 12 H 5.046157 5.882579 4.861421 4.316195 5.564751 13 H 3.659996 4.387848 3.890630 3.668580 4.724230 14 C 3.829844 4.520700 3.413731 3.130441 3.841761 15 H 4.664721 5.350159 4.004739 3.604395 4.233448 16 H 3.115493 3.646430 2.751678 2.800555 3.053806 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806302 0.000000 14 C 1.327366 2.125795 2.123633 0.000000 15 H 2.125794 2.524036 3.099725 1.081057 0.000000 16 H 2.123635 3.099726 2.514060 1.082934 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260201 1.9642561 1.4820508 ********************************************************************** 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 4.114547 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324438 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852577 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862932 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852576 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288564 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859954 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851815 0.000000 0.000000 0.000000 14 C 0.000000 4.288596 0.000000 0.000000 15 H 0.000000 0.000000 0.859951 0.000000 16 H 0.000000 0.000000 0.000000 0.851812 Mulliken charges: 1 1 C -0.114547 2 H 0.137067 3 C -0.324438 4 H 0.154838 5 H 0.147423 6 C -0.114547 7 H 0.137068 8 C -0.324452 9 H 0.154856 10 H 0.147424 11 C -0.288564 12 H 0.140046 13 H 0.148185 14 C -0.288596 15 H 0.140049 16 H 0.148188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022520 3 C -0.022177 6 C 0.022521 8 C -0.022172 11 C -0.000333 14 C -0.000359 APT charges: 1 1 C -0.114547 2 H 0.137067 3 C -0.324438 4 H 0.154838 5 H 0.147423 6 C -0.114547 7 H 0.137068 8 C -0.324452 9 H 0.154856 10 H 0.147424 11 C -0.288564 12 H 0.140046 13 H 0.148185 14 C -0.288596 15 H 0.140049 16 H 0.148188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022520 3 C -0.022177 6 C 0.022521 8 C -0.022172 11 C -0.000333 14 C -0.000359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329672983615D+02 E-N=-2.239826881862D+02 KE=-2.079569751291D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 -0.024 52.733 -15.583 -0.006 24.008 This type of calculation cannot be archived. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 6 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:22:39 2017.