Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1 _cyclohexene_frozen_TS_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; ---------------------------------------- WLT_exercise 1_cyclohexene_frozen_TS_IRC ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.22917 2.17262 0. C 1.39309 1.45341 -0.76375 C 1.39291 0.07165 -0.76371 C 3.22895 -0.6479 0.00001 C 4.10955 0.05675 -0.79483 C 4.10972 1.46784 -0.79477 H 0.86552 -0.48436 0.00123 H 0.86559 2.00957 0.00102 H 1.55677 2.00563 -1.68129 H 3.11566 3.24306 -0.1088 H 2.91353 1.80266 0.97054 H 2.91354 -0.27794 0.97062 H 3.11514 -1.71829 -0.1089 H 4.6956 -0.46058 -1.55397 H 4.69599 1.9851 -1.55379 H 1.55635 -0.48067 -1.68123 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 3.229167 2.172619 0.000000 2 6 0 1.393095 1.453410 -0.763751 3 6 0 1.392914 0.071653 -0.763711 4 6 0 3.228955 -0.647901 0.000008 5 6 0 4.109553 0.056751 -0.794828 6 6 0 4.109725 1.467838 -0.794765 7 1 0 0.865516 -0.484357 0.001234 8 1 0 0.865586 2.009573 0.001019 9 1 0 1.556769 2.005626 -1.681289 10 1 0 3.115664 3.243059 -0.108799 11 1 0 2.913529 1.802661 0.970542 12 1 0 2.913544 -0.277940 0.970619 13 1 0 3.115139 -1.718295 -0.108902 14 1 0 4.695605 -0.460585 -1.553966 15 1 0 4.695994 1.985099 -1.553786 16 1 0 1.556352 -0.480671 -1.681225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114648 0.000000 3 C 2.892946 1.381757 0.000000 4 C 2.820520 2.892960 2.114727 0.000000 5 C 2.425640 3.054630 2.716858 1.379765 0.000000 6 C 1.379764 2.716845 3.054727 2.425649 1.411087 7 H 3.556173 2.149066 1.082791 2.369091 3.383828 8 H 2.369198 1.082800 2.149051 3.556358 3.869135 9 H 2.377296 1.083332 2.146870 3.558675 3.331761 10 H 1.081925 2.568862 3.668050 3.894129 3.407493 11 H 1.085563 2.332695 2.883798 2.654559 2.755940 12 H 2.654611 2.883986 2.332902 1.085560 2.158532 13 H 3.894108 3.667966 2.568803 1.081924 2.147124 14 H 3.391020 3.897998 3.437375 2.144991 1.089672 15 H 2.144993 3.437439 3.898183 3.391042 2.153708 16 H 3.558760 2.146877 1.083331 2.377417 2.755605 6 7 8 9 10 6 C 0.000000 7 H 3.869053 0.000000 8 H 3.383960 2.493930 0.000000 9 H 2.755490 3.083623 1.818766 0.000000 10 H 2.147118 4.355330 2.568346 2.536556 0.000000 11 H 2.158541 3.219374 2.275271 2.985666 1.811238 12 H 2.755934 2.275244 3.219778 3.753416 3.688283 13 H 3.407500 2.568178 4.355407 4.332263 4.961354 14 H 2.153708 4.133859 4.815465 3.993833 4.278049 15 H 1.089671 4.815481 4.134011 3.141880 2.483524 16 H 3.331998 1.818773 3.083572 2.486297 4.332452 11 12 13 14 15 11 H 0.000000 12 H 2.080601 0.000000 13 H 3.688221 1.811251 0.000000 14 H 3.830303 3.095582 2.483529 0.000000 15 H 3.095593 3.830286 4.278074 2.445684 0.000000 16 H 3.753319 2.985858 2.536480 3.141896 3.994198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991357 3.8663345 2.4557127 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0475720034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860184292 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-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=5.04D-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 -- -1.05767 -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 -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153914 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.862551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850794 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.862497 0.000000 0.000000 15 H 0.000000 0.000000 0.862497 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268431 2 C -0.280325 3 C -0.280330 4 C -0.268439 5 C -0.153901 6 C -0.153914 7 H 0.137449 8 H 0.137449 9 H 0.143856 10 H 0.134657 11 H 0.149206 12 H 0.149202 13 H 0.134659 14 H 0.137503 15 H 0.137503 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015432 2 C 0.000980 3 C 0.000975 4 C 0.015422 5 C -0.016398 6 C -0.016411 APT charges: 1 1 C -0.268431 2 C -0.280325 3 C -0.280330 4 C -0.268439 5 C -0.153901 6 C -0.153914 7 H 0.137449 8 H 0.137449 9 H 0.143856 10 H 0.134657 11 H 0.149206 12 H 0.149202 13 H 0.134659 14 H 0.137503 15 H 0.137503 16 H 0.143855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015432 2 C 0.000980 3 C 0.000975 4 C 0.015422 5 C -0.016398 6 C -0.016411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5519 N-N= 1.440475720034D+02 E-N=-2.461450786004D+02 KE=-2.102709733566D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 0.002 60.150 -7.641 0.000 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 -0.000014345 0.000002585 0.000009278 2 6 -0.000001571 0.000016120 0.000000084 3 6 0.000015489 -0.000013648 0.000009321 4 6 -0.000014798 -0.000002411 -0.000004079 5 6 0.000009402 -0.000006178 -0.000002646 6 6 0.000007006 0.000002363 -0.000009459 7 1 -0.000012273 0.000000615 -0.000002659 8 1 0.000000943 0.000000361 0.000000563 9 1 -0.000001970 -0.000000166 -0.000001394 10 1 -0.000002305 -0.000001002 -0.000001512 11 1 0.000006040 0.000000310 0.000000470 12 1 0.000000981 0.000000614 -0.000002441 13 1 0.000001822 -0.000000022 0.000001625 14 1 0.000001643 -0.000000285 0.000000665 15 1 0.000000376 0.000000636 0.000000022 16 1 0.000003562 0.000000108 0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016120 RMS 0.000006188 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 0.335860 1.405361 0.509443 2 6 0 -1.466754 0.698314 -0.243288 3 6 0 -1.466938 -0.698048 -0.243248 4 6 0 0.335650 -1.405436 0.509451 5 6 0 1.235163 -0.699803 -0.283107 6 6 0 1.235333 0.699596 -0.283044 7 1 0 -2.020757 -1.244082 0.510850 8 1 0 -2.020688 1.244504 0.510627 9 1 0 -1.329284 1.240567 -1.171570 10 1 0 0.234443 2.477474 0.401720 11 1 0 0.050829 1.044160 1.493509 12 1 0 0.050838 -1.044237 1.493577 13 1 0 0.233924 -2.477507 0.401619 14 1 0 1.824827 -1.225635 -1.033311 15 1 0 1.825208 1.225352 -1.033134 16 1 0 -1.329705 -1.240405 -1.171503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.077484 0.000000 3 C 2.870706 1.396362 0.000000 4 C 2.810797 2.870722 2.077566 0.000000 5 C 2.422518 3.042479 2.702396 1.391111 0.000000 6 C 1.391111 2.702380 3.042575 2.422527 1.399399 7 H 3.545870 2.156048 1.083297 2.361926 3.395235 8 H 2.362033 1.083307 2.156032 3.546056 3.874392 9 H 2.371848 1.083809 2.153824 3.549531 3.336284 10 H 1.082273 2.544705 3.659867 3.885723 3.400811 11 H 1.086322 2.332195 2.890542 2.655186 2.756885 12 H 2.655238 2.890722 2.332392 1.086319 2.162838 13 H 3.885702 3.659788 2.544653 1.082272 2.152106 14 H 3.394002 3.893613 3.426115 2.151764 1.089499 15 H 2.151768 3.426171 3.893792 3.394024 2.148701 16 H 3.549614 2.153833 1.083808 2.371971 2.767679 6 7 8 9 10 6 C 0.000000 7 H 3.874309 0.000000 8 H 3.395366 2.488586 0.000000 9 H 2.767560 3.079310 1.818747 0.000000 10 H 2.152099 4.352909 2.572488 2.539769 0.000000 11 H 2.162848 3.239312 2.301604 3.007646 1.811106 12 H 2.756876 2.301564 3.239714 3.772012 3.691654 13 H 3.400819 2.572325 4.352990 4.329274 4.954981 14 H 2.148701 4.144066 4.824243 4.006205 4.278043 15 H 1.089499 4.824255 4.144211 3.157565 2.481361 16 H 3.336522 1.818757 3.079252 2.480972 4.329459 11 12 13 14 15 11 H 0.000000 12 H 2.088397 0.000000 13 H 3.691596 1.811120 0.000000 14 H 3.831951 3.092750 2.481367 0.000000 15 H 3.092762 3.831931 4.278068 2.450987 0.000000 16 H 3.771922 3.007828 2.539699 3.157592 4.006567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149363 3.9047897 2.4737276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1650006178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= -5.435296 -1.440723 0.970916 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) = 0.111548367281 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015832009 -0.003666592 -0.003207611 2 6 0.014002070 0.008175320 0.005660618 3 6 0.014016627 -0.008174270 0.005669858 4 6 -0.015830828 0.003668764 -0.003220953 5 6 0.002147132 0.005689266 -0.002613290 6 6 0.002142752 -0.005693487 -0.002620366 7 1 -0.000811293 0.000324457 -0.000485373 8 1 -0.000798126 -0.000323410 -0.000482719 9 1 -0.000859644 -0.000320979 -0.000224339 10 1 -0.000259325 -0.000205435 -0.000175006 11 1 0.001155750 0.000423973 0.000478823 12 1 0.001150147 -0.000423254 0.000475424 13 1 -0.000254831 0.000204295 -0.000171760 14 1 0.000443874 -0.000181692 0.000569070 15 1 0.000442123 0.000181907 0.000568173 16 1 -0.000854421 0.000321136 -0.000220549 ------------------------------------------------------------------- Cartesian Forces: Max 0.015832009 RMS 0.005073390 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 = 0.000020155 at pt 45 Maximum DWI gradient std dev = 0.028234540 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318578 1.401350 0.505655 2 6 0 -1.451340 0.706987 -0.237024 3 6 0 -1.451511 -0.706721 -0.236973 4 6 0 0.318364 -1.401424 0.505651 5 6 0 1.237453 -0.693641 -0.285908 6 6 0 1.237615 0.693431 -0.285852 7 1 0 -2.032747 -1.240736 0.505402 8 1 0 -2.032566 1.241182 0.505228 9 1 0 -1.340699 1.237252 -1.176027 10 1 0 0.231518 2.475223 0.399553 11 1 0 0.065658 1.049222 1.502116 12 1 0 0.065599 -1.049289 1.502145 13 1 0 0.231049 -2.475268 0.399486 14 1 0 1.831240 -1.228425 -1.025961 15 1 0 1.831592 1.228141 -1.025804 16 1 0 -1.341058 -1.237094 -1.175933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.041156 0.000000 3 C 2.851083 1.413707 0.000000 4 C 2.802774 2.851107 2.041216 0.000000 5 C 2.420721 3.032121 2.689442 1.404367 0.000000 6 C 1.404372 2.689432 3.032196 2.420726 1.387072 7 H 3.536855 2.163990 1.083571 2.356595 3.408767 8 H 2.356592 1.083571 2.163981 3.536982 3.881039 9 H 2.368160 1.084043 2.161743 3.541630 3.341785 10 H 1.082608 2.522677 3.655477 3.879070 3.394622 11 H 1.086692 2.333027 2.899925 2.657530 2.758207 12 H 2.657559 2.900055 2.333133 1.086688 2.167224 13 H 3.879059 3.655451 2.522667 1.082606 2.157965 14 H 3.398486 3.891474 3.416305 2.159759 1.089154 15 H 2.159764 3.416346 3.891621 3.398503 2.143290 16 H 3.541682 2.161749 1.084039 2.368208 2.781403 6 7 8 9 10 6 C 0.000000 7 H 3.881024 0.000000 8 H 3.408800 2.481918 0.000000 9 H 2.781340 3.073525 1.818052 0.000000 10 H 2.157960 4.352751 2.580716 2.546938 0.000000 11 H 2.167233 3.262000 2.330917 3.030783 1.810148 12 H 2.758193 2.330924 3.262269 3.791906 3.696677 13 H 3.394631 2.580709 4.352831 4.328445 4.950491 14 H 2.143288 4.156395 4.834511 4.020358 4.278809 15 H 1.089152 4.834569 4.156434 3.175859 2.479333 16 H 3.341963 1.818057 3.073489 2.474345 4.328561 11 12 13 14 15 11 H 0.000000 12 H 2.098510 0.000000 13 H 3.696644 1.810152 0.000000 14 H 3.833553 3.088834 2.479341 0.000000 15 H 3.088838 3.833529 4.278835 2.456566 0.000000 16 H 3.791837 3.030851 2.546869 3.175853 4.020650 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259079 3.9384965 2.4887446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2409711303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= -0.000204 0.000000 0.000165 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) = 0.107289343201 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032921541 -0.007857752 -0.007427030 2 6 0.029497681 0.016270891 0.012088263 3 6 0.029499302 -0.016274463 0.012094190 4 6 -0.032923200 0.007861592 -0.007432930 5 6 0.004043987 0.010452081 -0.005168560 6 6 0.004036030 -0.010453823 -0.005172632 7 1 -0.001763924 0.000647533 -0.000963107 8 1 -0.001761531 -0.000645818 -0.000960843 9 1 -0.001761091 -0.000637235 -0.000542075 10 1 -0.000492555 -0.000407310 -0.000360650 11 1 0.002356089 0.000870681 0.001119127 12 1 0.002352751 -0.000870249 0.001117917 13 1 -0.000490275 0.000406957 -0.000359351 14 1 0.001044648 -0.000453304 0.001255396 15 1 0.001042584 0.000452989 0.001253943 16 1 -0.001758953 0.000637231 -0.000541656 ------------------------------------------------------------------- Cartesian Forces: Max 0.032923200 RMS 0.010514964 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 = 0.000013484 at pt 17 Maximum DWI gradient std dev = 0.010495051 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 = 0.52254 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301202 1.397256 0.501627 2 6 0 -1.435741 0.715507 -0.230593 3 6 0 -1.435912 -0.715243 -0.230540 4 6 0 0.300987 -1.397327 0.501621 5 6 0 1.239558 -0.688286 -0.288635 6 6 0 1.239715 0.688076 -0.288580 7 1 0 -2.044161 -1.236854 0.499739 8 1 0 -2.043967 1.237307 0.499572 9 1 0 -1.351572 1.233402 -1.179831 10 1 0 0.228478 2.472878 0.397318 11 1 0 0.080165 1.054538 1.509650 12 1 0 0.080091 -1.054605 1.509670 13 1 0 0.228020 -2.472926 0.397258 14 1 0 1.838186 -1.231491 -1.017930 15 1 0 1.838527 1.231205 -1.017780 16 1 0 -1.351921 -1.233242 -1.179733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.004469 0.000000 3 C 2.831304 1.430751 0.000000 4 C 2.794583 2.831331 2.004524 0.000000 5 C 2.419609 3.021792 2.676236 1.417095 0.000000 6 C 1.417100 2.676225 3.021863 2.419614 1.376362 7 H 3.526934 2.171468 1.084136 2.350632 3.421296 8 H 2.350618 1.084138 2.171462 3.527054 3.887250 9 H 2.363432 1.084598 2.169213 3.532558 3.346800 10 H 1.083112 2.500450 3.650824 3.872290 3.389066 11 H 1.087393 2.332671 2.908414 2.660175 2.759611 12 H 2.660199 2.908532 2.332758 1.087390 2.170818 13 H 3.872280 3.650809 2.500450 1.083110 2.163006 14 H 3.403187 3.889640 3.406789 2.167837 1.088714 15 H 2.167842 3.406822 3.889776 3.403203 2.138893 16 H 3.532606 2.169221 1.084595 2.363468 2.794064 6 7 8 9 10 6 C 0.000000 7 H 3.887241 0.000000 8 H 3.421317 2.474160 0.000000 9 H 2.794008 3.066398 1.816541 0.000000 10 H 2.163002 4.351722 2.588648 2.553480 0.000000 11 H 2.170826 3.283771 2.359152 3.052076 1.808581 12 H 2.759596 2.359156 3.284018 3.810256 3.701686 13 H 3.389075 2.588664 4.351807 4.326568 4.945804 14 H 2.138891 4.168448 4.844470 4.034411 4.279770 15 H 1.088714 4.844527 4.168472 3.194213 2.477198 16 H 3.346968 1.816545 3.066367 2.466644 4.326670 11 12 13 14 15 11 H 0.000000 12 H 2.109143 0.000000 13 H 3.701659 1.808585 0.000000 14 H 3.834740 3.083983 2.477206 0.000000 15 H 3.083983 3.834713 4.279795 2.462696 0.000000 16 H 3.810195 3.052124 2.553415 3.194208 4.034685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371531 3.9733357 2.5036339 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3273506307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100366665615 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046282186 -0.011423098 -0.011350601 2 6 0.041964102 0.021944357 0.017454839 3 6 0.041964075 -0.021950045 0.017458026 4 6 -0.046283585 0.011429921 -0.011354483 5 6 0.004984888 0.012408893 -0.006883183 6 6 0.004976628 -0.012410513 -0.006887132 7 1 -0.002373962 0.000978702 -0.001339267 8 1 -0.002372328 -0.000977834 -0.001338411 9 1 -0.002316486 -0.000964481 -0.000665283 10 1 -0.000733990 -0.000572916 -0.000532863 11 1 0.003174018 0.001234744 0.001420339 12 1 0.003171203 -0.001234734 0.001418739 13 1 -0.000732093 0.000572541 -0.000531834 14 1 0.001588498 -0.000715480 0.001898703 15 1 0.001586355 0.000714941 0.001897251 16 1 -0.002315137 0.000965002 -0.000664839 ------------------------------------------------------------------- Cartesian Forces: Max 0.046283585 RMS 0.014736097 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 = 0.006498420 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283732 1.392884 0.497146 2 6 0 -1.419788 0.723576 -0.223911 3 6 0 -1.419959 -0.723314 -0.223857 4 6 0 0.283517 -1.392953 0.497139 5 6 0 1.241305 -0.683939 -0.291159 6 6 0 1.241460 0.683728 -0.291107 7 1 0 -2.054609 -1.232437 0.494005 8 1 0 -2.054410 1.232893 0.493841 9 1 0 -1.361488 1.229028 -1.182778 10 1 0 0.224954 2.470313 0.394813 11 1 0 0.093928 1.059958 1.515919 12 1 0 0.093843 -1.060024 1.515933 13 1 0 0.224503 -2.470363 0.394756 14 1 0 1.845580 -1.234890 -1.009144 15 1 0 1.845913 1.234602 -1.009000 16 1 0 -1.361833 -1.228866 -1.182679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.967200 0.000000 3 C 2.810819 1.446891 0.000000 4 C 2.785838 2.810846 1.967252 0.000000 5 C 2.419001 3.011152 2.662406 1.428801 0.000000 6 C 1.428806 2.662394 3.011219 2.419006 1.367667 7 H 3.515702 2.178162 1.085041 2.343632 3.432256 8 H 2.343612 1.085043 2.178157 3.515819 3.892584 9 H 2.357063 1.085498 2.175911 3.521782 3.350964 10 H 1.083873 2.477717 3.645236 3.865065 3.384204 11 H 1.088468 2.330557 2.915259 2.662823 2.761011 12 H 2.662845 2.915367 2.330631 1.088466 2.173405 13 H 3.865058 3.645228 2.477724 1.083871 2.166951 14 H 3.407856 3.887777 3.397371 2.175756 1.088208 15 H 2.175761 3.397397 3.887904 3.407870 2.135801 16 H 3.521828 2.175919 1.085495 2.357093 2.805009 6 7 8 9 10 6 C 0.000000 7 H 3.892578 0.000000 8 H 3.432271 2.465330 0.000000 9 H 2.804955 3.057913 1.814169 0.000000 10 H 2.166946 4.349323 2.595480 2.558590 0.000000 11 H 2.173412 3.303876 2.385353 3.070796 1.806419 12 H 2.760994 2.385353 3.304109 3.826329 3.706398 13 H 3.384213 2.595508 4.349410 4.323133 4.940676 14 H 2.135799 4.179825 4.853746 4.048004 4.280895 15 H 1.088207 4.853800 4.179839 3.212110 2.474910 16 H 3.351126 1.814172 3.057882 2.457894 4.323228 11 12 13 14 15 11 H 0.000000 12 H 2.119982 0.000000 13 H 3.706375 1.806423 0.000000 14 H 3.835434 3.078177 2.474918 0.000000 15 H 3.078175 3.835406 4.280918 2.469492 0.000000 16 H 3.826275 3.070831 2.558530 3.212110 4.048267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498258 4.0106018 2.5189903 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4349958390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.915908773472E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-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=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.07D-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 -0.054814740 -0.014241241 -0.014768518 2 6 0.050513307 0.024470020 0.021340931 3 6 0.050512608 -0.024477630 0.021342961 4 6 -0.054816047 0.014250019 -0.014771580 5 6 0.004809401 0.011841936 -0.007527022 6 6 0.004801399 -0.011843415 -0.007530860 7 1 -0.002530505 0.001271266 -0.001561679 8 1 -0.002529521 -0.001270632 -0.001561179 9 1 -0.002450217 -0.001252683 -0.000576899 10 1 -0.001005061 -0.000721135 -0.000701807 11 1 0.003504920 0.001457114 0.001368907 12 1 0.003502399 -0.001457222 0.001367473 13 1 -0.001003412 0.000720886 -0.000700946 14 1 0.001978424 -0.000927704 0.002429132 15 1 0.001976342 0.000927042 0.002427726 16 1 -0.002449295 0.001253380 -0.000576640 ------------------------------------------------------------------- Cartesian Forces: Max 0.054816047 RMS 0.017439381 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 = 0.000018819 at pt 45 Maximum DWI gradient std dev = 0.004528732 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 = 1.04506 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266221 1.388228 0.492191 2 6 0 -1.403501 0.731118 -0.216982 3 6 0 -1.403673 -0.730858 -0.216928 4 6 0 0.266005 -1.388294 0.492183 5 6 0 1.242665 -0.680520 -0.293462 6 6 0 1.242817 0.680309 -0.293410 7 1 0 -2.063782 -1.227536 0.488346 8 1 0 -2.063581 1.227994 0.488183 9 1 0 -1.370173 1.224178 -1.184775 10 1 0 0.220797 2.467510 0.391970 11 1 0 0.106646 1.065364 1.520806 12 1 0 0.106553 -1.065432 1.520815 13 1 0 0.220352 -2.467560 0.391917 14 1 0 1.853293 -1.238589 -0.999613 15 1 0 1.853618 1.238298 -0.999474 16 1 0 -1.370514 -1.224013 -1.184676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.929428 0.000000 3 C 2.789610 1.461976 0.000000 4 C 2.776523 2.789637 1.929478 0.000000 5 C 2.418763 3.000127 2.647922 1.439460 0.000000 6 C 1.439465 2.647909 3.000192 2.418768 1.360829 7 H 3.503021 2.183983 1.086206 2.335331 3.441372 8 H 2.335308 1.086209 2.183979 3.503135 3.896749 9 H 2.348811 1.086666 2.181747 3.509171 3.353988 10 H 1.084876 2.454430 3.638573 3.857371 3.379959 11 H 1.089841 2.326408 2.920137 2.665315 2.762285 12 H 2.665335 2.920238 2.326471 1.089839 2.174972 13 H 3.857365 3.638570 2.454440 1.084874 2.169880 14 H 3.412396 3.885739 3.387951 2.183426 1.087639 15 H 2.183432 3.387971 3.885858 3.412410 2.133912 16 H 3.509215 2.181755 1.086663 2.348838 2.813956 6 7 8 9 10 6 C 0.000000 7 H 3.896744 0.000000 8 H 3.441382 2.455531 0.000000 9 H 2.813901 3.048169 1.810972 0.000000 10 H 2.169875 4.345337 2.600776 2.561871 0.000000 11 H 2.174978 3.321766 2.408868 3.086484 1.803694 12 H 2.762267 2.408864 3.321989 3.839694 3.710662 13 H 3.379968 2.600812 4.345427 4.317946 4.935069 14 H 2.133910 4.190182 4.862044 4.060817 4.282139 15 H 1.087638 4.862095 4.190188 3.229142 2.472485 16 H 3.354146 1.810976 3.048137 2.448192 4.318035 11 12 13 14 15 11 H 0.000000 12 H 2.130796 0.000000 13 H 3.710643 1.803697 0.000000 14 H 3.835556 3.071423 2.472493 0.000000 15 H 3.071421 3.835526 4.282161 2.476887 0.000000 16 H 3.839646 3.086511 2.561817 3.229147 4.061071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642879 4.0506010 2.5349698 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5676087602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.817128192664E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059522693 -0.016333411 -0.017610182 2 6 0.055839304 0.024716822 0.023962851 3 6 0.055838736 -0.024725917 0.023964078 4 6 -0.059524194 0.016343548 -0.017612787 5 6 0.003921977 0.010025204 -0.007430729 6 6 0.003914485 -0.010026472 -0.007434445 7 1 -0.002359272 0.001498786 -0.001640442 8 1 -0.002358719 -0.001498350 -0.001640108 9 1 -0.002276065 -0.001477742 -0.000365199 10 1 -0.001285257 -0.000845389 -0.000863906 11 1 0.003465309 0.001556010 0.001104912 12 1 0.003463059 -0.001556150 0.001103682 13 1 -0.001283839 0.000845281 -0.000863183 14 1 0.002222272 -0.001085618 0.002845945 15 1 0.002220307 0.001084886 0.002844603 16 1 -0.002275410 0.001478510 -0.000365091 ------------------------------------------------------------------- Cartesian Forces: Max 0.059524194 RMS 0.018979826 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 = 0.000013998 at pt 45 Maximum DWI gradient std dev = 0.003302914 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30631 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248722 1.383316 0.486770 2 6 0 -1.386931 0.738101 -0.209821 3 6 0 -1.387103 -0.737845 -0.209767 4 6 0 0.248506 -1.383379 0.486762 5 6 0 1.243634 -0.677892 -0.295541 6 6 0 1.243784 0.677680 -0.295491 7 1 0 -2.071485 -1.222224 0.482905 8 1 0 -2.071282 1.222683 0.482744 9 1 0 -1.377437 1.218917 -1.185808 10 1 0 0.215925 2.464474 0.388744 11 1 0 0.118105 1.070669 1.524287 12 1 0 0.118004 -1.070737 1.524292 13 1 0 0.215484 -2.464524 0.388692 14 1 0 1.861218 -1.242545 -0.989340 15 1 0 1.861536 1.242252 -0.989206 16 1 0 -1.377777 -1.218749 -1.185708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.891270 0.000000 3 C 2.767744 1.475946 0.000000 4 C 2.766695 2.767772 1.891318 0.000000 5 C 2.418768 2.988688 2.632817 1.449134 0.000000 6 C 1.449139 2.632803 2.988750 2.418772 1.355572 7 H 3.488870 2.188917 1.087564 2.325585 3.448520 8 H 2.325562 1.087567 2.188913 3.488981 3.899561 9 H 2.338576 1.088037 2.186702 3.494728 3.355662 10 H 1.086088 2.430595 3.630806 3.849239 3.376224 11 H 1.091444 2.320101 2.922895 2.667548 2.763341 12 H 2.667567 2.922991 2.320156 1.091442 2.175583 13 H 3.849233 3.630807 2.430609 1.086086 2.171940 14 H 3.416752 3.883437 3.378468 2.190788 1.087015 15 H 2.190793 3.378483 3.883550 3.416765 2.133055 16 H 3.494771 2.186710 1.088034 2.338601 2.820765 6 7 8 9 10 6 C 0.000000 7 H 3.899557 0.000000 8 H 3.448527 2.444907 0.000000 9 H 2.820710 3.037346 1.807069 0.000000 10 H 2.171935 4.339683 2.604265 2.563090 0.000000 11 H 2.175589 3.337085 2.429267 3.098909 1.800477 12 H 2.763322 2.429259 3.337300 3.850130 3.714401 13 H 3.376233 2.604307 4.339774 4.310938 4.928998 14 H 2.133054 4.199294 4.869183 4.072626 4.283468 15 H 1.087014 4.869231 4.199295 3.245019 2.469941 16 H 3.355817 1.807073 3.037313 2.437666 4.311022 11 12 13 14 15 11 H 0.000000 12 H 2.141406 0.000000 13 H 3.714384 1.800481 0.000000 14 H 3.835066 3.063766 2.469948 0.000000 15 H 3.063763 3.835035 4.283489 2.484797 0.000000 16 H 3.850087 3.098930 2.563040 3.245029 4.072872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807196 4.0934305 2.5516384 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7269105160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.712684144079E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061473477 -0.017713492 -0.019822612 2 6 0.058686715 0.023608155 0.025574465 3 6 0.058686738 -0.023618340 0.025575114 4 6 -0.061475394 0.017724555 -0.019825000 5 6 0.002717081 0.007924701 -0.006935190 6 6 0.002710194 -0.007925731 -0.006938813 7 1 -0.001996749 0.001655750 -0.001605886 8 1 -0.001996495 -0.001655508 -0.001605640 9 1 -0.001919233 -0.001636357 -0.000107927 10 1 -0.001548883 -0.000937145 -0.001012807 11 1 0.003189651 0.001566224 0.000747124 12 1 0.003187662 -0.001566355 0.000746085 13 1 -0.001547687 0.000937186 -0.001012202 14 1 0.002350225 -0.001192884 0.003166248 15 1 0.002348394 0.001192113 0.003164976 16 1 -0.001918741 0.001637125 -0.000107933 ------------------------------------------------------------------- Cartesian Forces: Max 0.061475394 RMS 0.019695871 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 = 0.000010185 at pt 45 Maximum DWI gradient std dev = 0.002475152 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 = 1.56756 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231284 1.378194 0.480910 2 6 0 -1.370136 0.744528 -0.202452 3 6 0 -1.370307 -0.744274 -0.202397 4 6 0 0.231067 -1.378253 0.480901 5 6 0 1.244226 -0.675897 -0.297411 6 6 0 1.244374 0.675686 -0.297361 7 1 0 -2.077635 -1.216577 0.477808 8 1 0 -2.077432 1.217037 0.477647 9 1 0 -1.383198 1.213306 -1.185925 10 1 0 0.210309 2.461236 0.385100 11 1 0 0.128187 1.075820 1.526419 12 1 0 0.128080 -1.075888 1.526421 13 1 0 0.209873 -2.461286 0.385051 14 1 0 1.869281 -1.246720 -0.978312 15 1 0 1.869593 1.246423 -0.978182 16 1 0 -1.383536 -1.213135 -1.185825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.852852 0.000000 3 C 2.745336 1.488802 0.000000 4 C 2.756447 2.745364 1.852897 0.000000 5 C 2.418910 2.976830 2.617153 1.457931 0.000000 6 C 1.457936 2.617138 2.976889 2.418915 1.351583 7 H 3.473320 2.192998 1.089065 2.314359 3.453703 8 H 2.314336 1.089067 2.192995 3.473429 3.900939 9 H 2.326387 1.089561 2.190802 3.478554 3.355875 10 H 1.087475 2.406266 3.621989 3.840741 3.372894 11 H 1.093228 2.311649 2.923531 2.669488 2.764130 12 H 2.669505 2.923622 2.311697 1.093226 2.175347 13 H 3.840736 3.621993 2.406282 1.087473 2.173305 14 H 3.420897 3.880831 3.368891 2.197806 1.086351 15 H 2.197811 3.368902 3.880938 3.420909 2.133038 16 H 3.478597 2.190810 1.089558 2.326410 2.825427 6 7 8 9 10 6 C 0.000000 7 H 3.900935 0.000000 8 H 3.453708 2.433614 0.000000 9 H 2.825370 3.025654 1.802623 0.000000 10 H 2.173301 4.332389 2.605832 2.562171 0.000000 11 H 2.175352 3.349675 2.446348 3.108054 1.796867 12 H 2.764110 2.446337 3.349883 3.857614 3.717610 13 H 3.372903 2.605878 4.332482 4.302146 4.922523 14 H 2.133036 4.207059 4.875085 4.083313 4.284859 15 H 1.086350 4.875130 4.207055 3.259586 2.467293 16 H 3.356028 1.802627 3.025619 2.426441 4.302227 11 12 13 14 15 11 H 0.000000 12 H 2.151708 0.000000 13 H 3.717595 1.796870 0.000000 14 H 3.833964 3.055266 2.467300 0.000000 15 H 3.055262 3.833931 4.284879 2.493143 0.000000 16 H 3.857576 3.108070 2.562125 3.259602 4.083551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991583 4.1390460 2.5689956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9130689755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.606371503862E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061357966 -0.018398225 -0.021373523 2 6 0.059546675 0.021737337 0.026341009 3 6 0.059547546 -0.021748297 0.026341273 4 6 -0.061360467 0.018409896 -0.021375859 5 6 0.001440409 0.006011006 -0.006253211 6 6 0.001434108 -0.006011808 -0.006256751 7 1 -0.001544254 0.001745501 -0.001488138 8 1 -0.001544218 -0.001745437 -0.001487930 9 1 -0.001475398 -0.001733676 0.000144297 10 1 -0.001774948 -0.000991269 -0.001143943 11 1 0.002780913 0.001518786 0.000372044 12 1 0.002779167 -0.001518881 0.000371179 13 1 -0.001773975 0.000991444 -0.001143451 14 1 0.002389550 -0.001254795 0.003405001 15 1 0.002387867 0.001254013 0.003403789 16 1 -0.001475008 0.001734405 0.000144215 ------------------------------------------------------------------- Cartesian Forces: Max 0.061360467 RMS 0.019788111 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= -0.0038841243 Current lowest Hessian eigenvalue = 0.0003149185 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007933 at pt 45 Maximum DWI gradient std dev = 0.001966828 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82883 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213947 1.372918 0.474644 2 6 0 -1.353172 0.750417 -0.194897 3 6 0 -1.353343 -0.750167 -0.194842 4 6 0 0.213730 -1.372974 0.474634 5 6 0 1.244463 -0.674391 -0.299090 6 6 0 1.244610 0.674179 -0.299042 7 1 0 -2.082239 -1.210662 0.473150 8 1 0 -2.082036 1.211121 0.472990 9 1 0 -1.387452 1.207390 -1.185215 10 1 0 0.203954 2.457844 0.381008 11 1 0 0.136861 1.080807 1.527303 12 1 0 0.136749 -1.080875 1.527302 13 1 0 0.203520 -2.457893 0.380960 14 1 0 1.877444 -1.251081 -0.966488 15 1 0 1.877751 1.250782 -0.966362 16 1 0 -1.387789 -1.207218 -1.185116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.814292 0.000000 3 C 2.722517 1.500584 0.000000 4 C 2.745892 2.722544 1.814333 0.000000 5 C 2.419111 2.964565 2.601001 1.465974 0.000000 6 C 1.465978 2.600987 2.964621 2.419116 1.348569 7 H 3.456495 2.196282 1.090669 2.301700 3.457006 8 H 2.301677 1.090671 2.196280 3.456601 3.900879 9 H 2.312360 1.091205 2.194090 3.460803 3.354593 10 H 1.089005 2.381515 3.612217 3.831974 3.369879 11 H 1.095154 2.301159 2.922150 2.671154 2.764636 12 H 2.671170 2.922237 2.301200 1.095152 2.174389 13 H 3.831970 3.612223 2.381533 1.089003 2.174146 14 H 3.424829 3.877915 3.359217 2.204458 1.085659 15 H 2.204463 3.359224 3.878016 3.424840 2.133681 16 H 3.460846 2.194098 1.091202 2.312381 2.828020 6 7 8 9 10 6 C 0.000000 7 H 3.900875 0.000000 8 H 3.457009 2.421783 0.000000 9 H 2.827962 3.013284 1.797805 0.000000 10 H 2.174142 4.323552 2.605480 2.559153 0.000000 11 H 2.174394 3.359535 2.460094 3.114050 1.792965 12 H 2.764616 2.460079 3.359736 3.862265 3.720355 13 H 3.369887 2.605529 4.323644 4.291666 4.915737 14 H 2.133679 4.213464 4.879756 4.092855 4.286308 15 H 1.085659 4.879797 4.213456 3.272816 2.464548 16 H 3.354743 1.797809 3.013247 2.414608 4.291744 11 12 13 14 15 11 H 0.000000 12 H 2.161682 0.000000 13 H 3.720342 1.792968 0.000000 14 H 3.832274 3.045977 2.464555 0.000000 15 H 3.045973 3.832241 4.286326 2.501863 0.000000 16 H 3.862231 3.114062 2.559110 3.272837 4.093087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195408 4.1873252 2.5869957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1252633776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.501140516981E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059549470 -0.018399745 -0.022236457 2 6 0.058686203 0.019427112 0.026346427 3 6 0.058688037 -0.019438531 0.026346464 4 6 -0.059552660 0.018411734 -0.022238866 5 6 0.000226811 0.004440054 -0.005497112 6 6 0.000221072 -0.004440646 -0.005500595 7 1 -0.001071027 0.001774284 -0.001312667 8 1 -0.001071153 -0.001774386 -0.001312475 9 1 -0.001012284 -0.001777175 0.000361495 10 1 -0.001947925 -0.001004633 -0.001254326 11 1 0.002311494 0.001437919 0.000025349 12 1 0.002309970 -0.001437969 0.000024629 13 1 -0.001947170 0.001004928 -0.001253939 14 1 0.002360792 -0.001276351 0.003570930 15 1 0.002359260 0.001275574 0.003569775 16 1 -0.001011949 0.001777832 0.000361366 ------------------------------------------------------------------- Cartesian Forces: Max 0.059552660 RMS 0.019353755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660378 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09009 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196749 1.367550 0.468001 2 6 0 -1.336091 0.755791 -0.187177 3 6 0 -1.336261 -0.755545 -0.187122 4 6 0 0.196531 -1.367603 0.467990 5 6 0 1.244367 -0.673248 -0.300600 6 6 0 1.244512 0.673036 -0.300553 7 1 0 -2.085357 -1.204521 0.469002 8 1 0 -2.085154 1.204981 0.468843 9 1 0 -1.390259 1.201186 -1.183781 10 1 0 0.196872 2.454351 0.376419 11 1 0 0.144161 1.085663 1.527060 12 1 0 0.144044 -1.085731 1.527057 13 1 0 0.196441 -2.454399 0.376372 14 1 0 1.885706 -1.255615 -0.953783 15 1 0 1.886008 1.255313 -0.953661 16 1 0 -1.390594 -1.201011 -1.183682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.775699 0.000000 3 C 2.699415 1.511336 0.000000 4 C 2.735154 2.699440 1.775736 0.000000 5 C 2.419320 2.951911 2.584432 1.473370 0.000000 6 C 1.473374 2.584417 2.951965 2.419324 1.346283 7 H 3.438541 2.198817 1.092348 2.287709 3.458555 8 H 2.287688 1.092350 2.198816 3.438645 3.899423 9 H 2.296662 1.092946 2.196597 3.441646 3.351829 10 H 1.090652 2.356421 3.601598 3.823051 3.367116 11 H 1.097193 2.288792 2.918924 2.672618 2.764880 12 H 2.672633 2.919007 2.288828 1.097191 2.172829 13 H 3.823047 3.601605 2.356439 1.090650 2.174613 14 H 3.428563 3.874715 3.349465 2.210723 1.084950 15 H 2.210727 3.349469 3.874810 3.428573 2.134839 16 H 3.441689 2.196604 1.092943 2.296681 2.828672 6 7 8 9 10 6 C 0.000000 7 H 3.899418 0.000000 8 H 3.458556 2.409502 0.000000 9 H 2.828613 3.000380 1.792780 0.000000 10 H 2.174609 4.313292 2.603289 2.554140 0.000000 11 H 2.172833 3.366776 2.470609 3.117122 1.788871 12 H 2.764860 2.470591 3.366972 3.864287 3.722760 13 H 3.367124 2.603339 4.313384 4.279602 4.908749 14 H 2.134838 4.218563 4.883250 4.101307 4.287825 15 H 1.084949 4.883288 4.218552 3.284784 2.461704 16 H 3.351977 1.792784 3.000342 2.402197 4.279677 11 12 13 14 15 11 H 0.000000 12 H 2.171394 0.000000 13 H 3.722748 1.788874 0.000000 14 H 3.830032 3.035921 2.461710 0.000000 15 H 3.035916 3.829998 4.287842 2.510928 0.000000 16 H 3.864257 3.117132 2.554101 3.284811 4.101531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417497 4.2381208 2.6055669 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3621965840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.399577960795E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056210228 -0.017715082 -0.022377312 2 6 0.056210735 0.016832632 0.025615643 3 6 0.056213536 -0.016844181 0.025615580 4 6 -0.056214149 0.017727094 -0.022379879 5 6 -0.000849369 0.003216895 -0.004720072 6 6 -0.000854564 -0.003217302 -0.004723502 7 1 -0.000623594 0.001748374 -0.001099882 8 1 -0.000623843 -0.001748623 -0.001099696 9 1 -0.000577072 -0.001773535 0.000526835 10 1 -0.002056241 -0.000974977 -0.001341863 11 1 0.001831575 0.001341901 -0.000266412 12 1 0.001830250 -0.001341905 -0.000267015 13 1 -0.002055696 0.000975371 -0.001341576 14 1 0.002278401 -0.001260931 0.003666788 15 1 0.002277021 0.001260170 0.003665683 16 1 -0.000576761 0.001774101 0.000526679 ------------------------------------------------------------------- Cartesian Forces: Max 0.056214149 RMS 0.018425920 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 = 0.001488790 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 = 2.35137 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179726 1.362160 0.461003 2 6 0 -1.318938 0.760661 -0.179304 3 6 0 -1.319107 -0.760418 -0.179249 4 6 0 0.179506 -1.362209 0.460992 5 6 0 1.243950 -0.672372 -0.301961 6 6 0 1.244094 0.672159 -0.301915 7 1 0 -2.087082 -1.198171 0.465421 8 1 0 -2.086881 1.198629 0.465262 9 1 0 -1.391714 1.194671 -1.181729 10 1 0 0.189063 2.450821 0.371251 11 1 0 0.150167 1.090471 1.525813 12 1 0 0.150045 -1.090539 1.525807 13 1 0 0.188633 -2.450867 0.371205 14 1 0 1.894118 -1.260324 -0.940041 15 1 0 1.894415 1.260019 -0.939923 16 1 0 -1.392048 -1.194494 -1.181631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.737178 0.000000 3 C 2.676147 1.521078 0.000000 4 C 2.724370 2.676171 1.737211 0.000000 5 C 2.419506 2.938881 2.567504 1.480208 0.000000 6 C 1.480211 2.567489 2.938932 2.419510 1.344531 7 H 3.419610 2.200622 1.094081 2.272521 3.458485 8 H 2.272502 1.094083 2.200621 3.419711 3.896628 9 H 2.279484 1.094768 2.198320 3.421243 3.347621 10 H 1.092394 2.331055 3.590220 3.814098 3.364571 11 H 1.099322 2.274745 2.914068 2.674013 2.764911 12 H 2.674028 2.914147 2.274776 1.099320 2.170767 13 H 3.814095 3.590229 2.331073 1.092392 2.174832 14 H 3.432126 3.871283 3.339690 2.216567 1.084229 15 H 2.216570 3.339691 3.871371 3.432136 2.136407 16 H 3.421287 2.198326 1.094766 2.279500 2.827529 6 7 8 9 10 6 C 0.000000 7 H 3.896623 0.000000 8 H 3.458486 2.396799 0.000000 9 H 2.827468 2.987027 1.787695 0.000000 10 H 2.174829 4.301726 2.599374 2.547256 0.000000 11 H 2.170772 3.371587 2.478073 3.117537 1.784679 12 H 2.764890 2.478052 3.371777 3.863930 3.725018 13 H 3.364578 2.599424 4.301817 4.266034 4.901689 14 H 2.136406 4.222457 4.885660 4.108784 4.289440 15 H 1.084228 4.885694 4.222443 3.295661 2.458742 16 H 3.347767 1.787698 2.986986 2.389165 4.266108 11 12 13 14 15 11 H 0.000000 12 H 2.181010 0.000000 13 H 3.725007 1.784681 0.000000 14 H 3.827276 3.025067 2.458748 0.000000 15 H 3.025062 3.827241 4.289455 2.520343 0.000000 16 H 3.863903 3.117544 2.547219 3.295693 4.109002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656423 4.2912925 2.6246212 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6224170809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.304202610538E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=7.83D-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 -0.051367201 -0.016321273 -0.021748101 2 6 0.052110892 0.014013819 0.024131706 3 6 0.052114554 -0.014025125 0.024131628 4 6 -0.051371805 0.016332970 -0.021750867 5 6 -0.001741139 0.002288862 -0.003942175 6 6 -0.001745791 -0.002289112 -0.003945548 7 1 -0.000233764 0.001672211 -0.000865562 8 1 -0.000234104 -0.001672585 -0.000865380 9 1 -0.000202881 -0.001726877 0.000631179 10 1 -0.002090369 -0.000900082 -0.001404793 11 1 0.001376300 0.001244489 -0.000488027 12 1 0.001375151 -0.001244453 -0.000488536 13 1 -0.002090022 0.000900552 -0.001404599 14 1 0.002151992 -0.001209543 0.003689560 15 1 0.002150764 0.001208808 0.003688501 16 1 -0.000202577 0.001727339 0.000631014 ------------------------------------------------------------------- Cartesian Forces: Max 0.052114554 RMS 0.016998098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431125 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61265 # 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 0.162921 1.356834 0.453654 2 6 0 -1.301758 0.765012 -0.171282 3 6 0 -1.301926 -0.764772 -0.171228 4 6 0 0.162699 -1.356879 0.453642 5 6 0 1.243218 -0.671689 -0.303188 6 6 0 1.243360 0.671477 -0.303142 7 1 0 -2.087518 -1.191588 0.462460 8 1 0 -2.087318 1.192044 0.462302 9 1 0 -1.391934 1.187773 -1.179159 10 1 0 0.180490 2.447335 0.365352 11 1 0 0.154993 1.095384 1.523666 12 1 0 0.154866 -1.095453 1.523659 13 1 0 0.180061 -2.447379 0.365306 14 1 0 1.902796 -1.265233 -0.924992 15 1 0 1.903088 1.264926 -0.924877 16 1 0 -1.392268 -1.187595 -1.179062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.698848 0.000000 3 C 2.652822 1.529784 0.000000 4 C 2.713713 2.652845 1.698876 0.000000 5 C 2.419661 2.925477 2.550262 1.486538 0.000000 6 C 1.486541 2.550248 2.925525 2.419665 1.343166 7 H 3.399853 2.201665 1.095849 2.256297 3.456922 8 H 2.256281 1.095851 2.201665 3.399950 3.892550 9 H 2.261025 1.096665 2.199196 3.399732 3.341998 10 H 1.094211 2.305482 3.578143 3.805279 3.362238 11 H 1.101519 2.259230 2.907828 2.675557 2.764811 12 H 2.675571 2.907904 2.259255 1.101518 2.168283 13 H 3.805277 3.578152 2.305498 1.094210 2.174916 14 H 3.435560 3.867705 3.329995 2.221929 1.083503 15 H 2.221932 3.329994 3.867787 3.435568 2.138318 16 H 3.399778 2.199201 1.096663 2.261040 2.824730 6 7 8 9 10 6 C 0.000000 7 H 3.892545 0.000000 8 H 3.456922 2.383632 0.000000 9 H 2.824667 2.973232 1.782687 0.000000 10 H 2.174913 4.288945 2.593859 2.538607 0.000000 11 H 2.168288 3.374204 2.482699 3.115571 1.780481 12 H 2.764789 2.482674 3.374390 3.861468 3.727422 13 H 3.362245 2.593909 4.289034 4.250985 4.894713 14 H 2.138317 4.225287 4.887106 4.115470 4.291210 15 H 1.083502 4.887136 4.225271 3.305720 2.455632 16 H 3.342142 1.782690 2.973188 2.375368 4.251058 11 12 13 14 15 11 H 0.000000 12 H 2.190837 0.000000 13 H 3.727412 1.780483 0.000000 14 H 3.824037 3.013299 2.455637 0.000000 15 H 3.013295 3.824002 4.291224 2.530159 0.000000 16 H 3.861444 3.115576 2.538572 3.305757 4.115682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910643 4.3467271 2.6440517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9044770080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.217643248489E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=9.46D-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=2.29D-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 -0.044963173 -0.014175679 -0.020286522 2 6 0.046295273 0.010983175 0.021848064 3 6 0.046299552 -0.010993788 0.021848002 4 6 -0.044968284 0.014186648 -0.020289463 5 6 -0.002407520 0.001589491 -0.003163834 6 6 -0.002411615 -0.001589613 -0.003167131 7 1 0.000075698 0.001547037 -0.000621766 8 1 0.000075298 -0.001547508 -0.000621588 9 1 0.000085994 -0.001637224 0.000669770 10 1 -0.002040656 -0.000777409 -0.001441123 11 1 0.000970944 0.001156294 -0.000630344 12 1 0.000969949 -0.001156225 -0.000630776 13 1 -0.002040490 0.000777922 -0.001441015 14 1 0.001986904 -0.001119754 0.003629567 15 1 0.001985829 0.001119055 0.003628551 16 1 0.000086297 0.001637578 0.000669608 ------------------------------------------------------------------- Cartesian Forces: Max 0.046299552 RMS 0.015039289 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 = 0.001509221 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 = 2.87393 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146402 1.351700 0.445929 2 6 0 -1.284611 0.768784 -0.163102 3 6 0 -1.284777 -0.768549 -0.163047 4 6 0 0.146179 -1.351741 0.445915 5 6 0 1.242155 -0.671147 -0.304287 6 6 0 1.242296 0.670935 -0.304243 7 1 0 -2.086760 -1.184705 0.460204 8 1 0 -2.086562 1.185159 0.460047 9 1 0 -1.391050 1.180348 -1.176158 10 1 0 0.171052 2.444007 0.358431 11 1 0 0.158787 1.100682 1.520698 12 1 0 0.158656 -1.100750 1.520688 13 1 0 0.170624 -2.444048 0.358386 14 1 0 1.911974 -1.270393 -0.908156 15 1 0 1.912261 1.270082 -0.908046 16 1 0 -1.391382 -1.180168 -1.176061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.660875 0.000000 3 C 2.629559 1.537333 0.000000 4 C 2.703441 2.629579 1.660898 0.000000 5 C 2.419795 2.911680 2.532750 1.492372 0.000000 6 C 1.492374 2.532736 2.911725 2.419798 1.342082 7 H 3.379433 2.201834 1.097636 2.239224 3.453964 8 H 2.239211 1.097638 2.201835 3.379525 3.887215 9 H 2.241492 1.098634 2.199065 3.377228 3.334961 10 H 1.096083 2.279763 3.565374 3.796837 3.360155 11 H 1.103763 2.242484 2.900500 2.677629 2.764713 12 H 2.677643 2.900574 2.242503 1.103762 2.165425 13 H 3.796835 3.565382 2.279777 1.096082 2.174970 14 H 3.438919 3.864130 3.320580 2.226692 1.082779 15 H 2.226694 3.320577 3.864206 3.438926 2.140546 16 H 3.377275 2.199069 1.098632 2.241503 2.820392 6 7 8 9 10 6 C 0.000000 7 H 3.887209 0.000000 8 H 3.453963 2.369863 0.000000 9 H 2.820328 2.958913 1.777900 0.000000 10 H 2.174968 4.274999 2.586860 2.528233 0.000000 11 H 2.165429 3.374926 2.484695 3.111491 1.776382 12 H 2.764691 2.484667 3.375107 3.857198 3.730455 13 H 3.360160 2.586908 4.275087 4.234371 4.888055 14 H 2.140545 4.227248 4.887740 4.121641 4.293229 15 H 1.082779 4.887767 4.227231 3.315389 2.452320 16 H 3.335102 1.777902 2.958868 2.360516 4.234443 11 12 13 14 15 11 H 0.000000 12 H 2.201433 0.000000 13 H 3.730446 1.776384 0.000000 14 H 3.820340 3.000364 2.452325 0.000000 15 H 3.000361 3.820305 4.293241 2.540476 0.000000 16 H 3.857177 3.111493 2.528198 3.315430 4.121846 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178365 4.4043423 2.6637082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2068476679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.142737375579E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.59D-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=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036902733 -0.011223019 -0.017921231 2 6 0.038621651 0.007746746 0.018700912 3 6 0.038626123 -0.007756112 0.018700825 4 6 -0.036907997 0.011232734 -0.017924237 5 6 -0.002796160 0.001055916 -0.002370496 6 6 -0.002799673 -0.001055943 -0.002373685 7 1 0.000286937 0.001369263 -0.000378057 8 1 0.000286511 -0.001369796 -0.000377888 9 1 0.000269552 -0.001498521 0.000640626 10 1 -0.001894594 -0.000604266 -0.001447860 11 1 0.000634671 0.001086014 -0.000687432 12 1 0.000633813 -0.001085926 -0.000687795 13 1 -0.001894584 0.000604787 -0.001447828 14 1 0.001783774 -0.000983910 0.003467322 15 1 0.001782858 0.000983260 0.003466350 16 1 0.000269850 0.001498772 0.000640474 ------------------------------------------------------------------- Cartesian Forces: Max 0.038626123 RMS 0.012507630 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 = 0.001814148 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 = 3.13520 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130307 1.347001 0.437737 2 6 0 -1.267607 0.771826 -0.154726 3 6 0 -1.267771 -0.771595 -0.154671 4 6 0 0.130081 -1.347037 0.437722 5 6 0 1.240722 -0.670707 -0.305242 6 6 0 1.240861 0.670494 -0.305199 7 1 0 -2.084889 -1.177390 0.458825 8 1 0 -2.084693 1.177841 0.458669 9 1 0 -1.389224 1.172129 -1.172795 10 1 0 0.160522 2.441046 0.349880 11 1 0 0.161752 1.106935 1.516933 12 1 0 0.161616 -1.107002 1.516922 13 1 0 0.160093 -2.441085 0.349834 14 1 0 1.922127 -1.275879 -0.888632 15 1 0 1.922409 1.275564 -0.888528 16 1 0 -1.389554 -1.171948 -1.172699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.623577 0.000000 3 C 2.606533 1.543420 0.000000 4 C 2.694038 2.606550 1.623593 0.000000 5 C 2.419955 2.897459 2.515032 1.497645 0.000000 6 C 1.497647 2.515019 2.897501 2.419958 1.341201 7 H 3.358584 2.200872 1.099422 2.221557 3.449668 8 H 2.221549 1.099423 2.200874 3.358671 3.880602 9 H 2.221118 1.100681 2.197587 3.353841 3.326455 10 H 1.097983 2.253991 3.551852 3.789224 3.358425 11 H 1.106022 2.224816 2.892519 2.680984 2.764870 12 H 2.680998 2.892590 2.224830 1.106021 2.162198 13 H 3.789222 3.551859 2.254001 1.097982 2.175114 14 H 3.442291 3.860844 3.311865 2.230629 1.082077 15 H 2.230630 3.311860 3.860913 3.442298 2.143103 16 H 3.353891 2.197589 1.100679 2.221126 2.814618 6 7 8 9 10 6 C 0.000000 7 H 3.880595 0.000000 8 H 3.449667 2.355231 0.000000 9 H 2.814552 2.943870 1.773523 0.000000 10 H 2.175112 4.259908 2.578471 2.516028 0.000000 11 H 2.162203 3.374185 2.484244 3.105545 1.772532 12 H 2.764848 2.484212 3.374361 3.851508 3.735054 13 H 3.358430 2.578517 4.259992 4.215933 4.882130 14 H 2.143102 4.228654 4.887797 4.127776 4.295659 15 H 1.082076 4.887819 4.228635 3.325420 2.448723 16 H 3.326594 1.773525 2.943822 2.344077 4.216006 11 12 13 14 15 11 H 0.000000 12 H 2.213937 0.000000 13 H 3.735045 1.772532 0.000000 14 H 3.816210 2.985733 2.448727 0.000000 15 H 2.985731 3.816176 4.295669 2.551443 0.000000 16 H 3.851490 3.105544 2.515993 3.325466 4.127973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456677 4.4640460 2.6833015 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5271687572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.825260864917E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027128679 -0.007419850 -0.014591381 2 6 0.028953440 0.004365994 0.014632781 3 6 0.028957459 -0.004373427 0.014632541 4 6 -0.027133523 0.007427651 -0.014594216 5 6 -0.002819292 0.000633308 -0.001529766 6 6 -0.002822193 -0.000633282 -0.001532788 7 1 0.000384118 0.001127917 -0.000143485 8 1 0.000383713 -0.001128463 -0.000143329 9 1 0.000327272 -0.001294899 0.000544995 10 1 -0.001632600 -0.000379425 -0.001419456 11 1 0.000383122 0.001041476 -0.000655716 12 1 0.000382393 -0.001041387 -0.000656009 13 1 -0.001632711 0.000379905 -0.001419488 14 1 0.001535343 -0.000785162 0.003165689 15 1 0.001534593 0.000784585 0.003164773 16 1 0.000327545 0.001295060 0.000544856 ------------------------------------------------------------------- Cartesian Forces: Max 0.028957459 RMS 0.009375248 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 = 0.002627345 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 = 3.39641 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114991 1.343340 0.428826 2 6 0 -1.251083 0.773772 -0.146065 3 6 0 -1.251244 -0.773545 -0.146011 4 6 0 0.114762 -1.343372 0.428809 5 6 0 1.238842 -0.670347 -0.305945 6 6 0 1.238979 0.670134 -0.305905 7 1 0 -2.081955 -1.169433 0.458779 8 1 0 -2.081763 1.169879 0.458623 9 1 0 -1.386796 1.162617 -1.169094 10 1 0 0.148438 2.438956 0.338159 11 1 0 0.164242 1.115584 1.512281 12 1 0 0.164101 -1.115650 1.512267 13 1 0 0.148008 -2.438991 0.338113 14 1 0 1.934363 -1.281738 -0.864513 15 1 0 1.934640 1.281419 -0.864416 16 1 0 -1.387124 -1.162435 -1.169000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587786 0.000000 3 C 2.584229 1.547317 0.000000 4 C 2.686712 2.584242 1.587795 0.000000 5 C 2.420303 2.882840 2.497350 1.502126 0.000000 6 C 1.502127 2.497338 2.882879 2.420305 1.340481 7 H 3.337888 2.198233 1.101171 2.203796 3.444065 8 H 2.203793 1.101171 2.198236 3.337969 3.872649 9 H 2.200312 1.102817 2.194037 3.329857 3.316438 10 H 1.099869 2.228445 3.537470 3.783563 3.357322 11 H 1.108230 2.206829 2.884847 2.687531 2.765910 12 H 2.687544 2.884914 2.206836 1.108230 2.158532 13 H 3.783562 3.537475 2.228450 1.099869 2.175507 14 H 3.445849 3.858543 3.304936 2.233255 1.081456 15 H 2.233256 3.304930 3.858606 3.445854 2.146022 16 H 3.329911 2.194037 1.102817 2.200316 2.807617 6 7 8 9 10 6 C 0.000000 7 H 3.872642 0.000000 8 H 3.444064 2.339312 0.000000 9 H 2.807549 2.927742 1.769886 0.000000 10 H 2.175506 4.243780 2.568825 2.501559 0.000000 11 H 2.158538 3.372917 2.481467 3.098016 1.769216 12 H 2.765888 2.481431 3.373087 3.845190 3.743528 13 H 3.357325 2.568866 4.243859 4.195101 4.877946 14 H 2.146022 4.230192 4.887779 4.134942 4.298780 15 H 1.081456 4.887796 4.230173 3.337496 2.444707 16 H 3.316574 1.769887 2.927690 2.325052 4.195175 11 12 13 14 15 11 H 0.000000 12 H 2.231234 0.000000 13 H 3.743519 1.769216 0.000000 14 H 3.811775 2.968248 2.444710 0.000000 15 H 2.968248 3.811741 4.298787 2.563157 0.000000 16 H 3.845175 3.098012 2.501522 3.337548 4.135131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737042 4.5254034 2.7019829 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8581635879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.399850642961E-02 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=5.93D-06 Max=5.66D-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 -0.015855108 -0.002832472 -0.010323949 2 6 0.017353284 0.001119588 0.009673642 3 6 0.017355999 -0.001124303 0.009673059 4 6 -0.015858743 0.002837576 -0.010326225 5 6 -0.002301664 0.000274471 -0.000577593 6 6 -0.002303924 -0.000274461 -0.000580346 7 1 0.000352543 0.000800633 0.000069414 8 1 0.000352225 -0.000801112 0.000069549 9 1 0.000231815 -0.000992677 0.000392742 10 1 -0.001220904 -0.000110866 -0.001343523 11 1 0.000228316 0.001029166 -0.000537896 12 1 0.000227717 -0.001029103 -0.000538105 13 1 -0.001221081 0.000111241 -0.001343603 14 1 0.001214038 -0.000488116 0.002650529 15 1 0.001213465 0.000487660 0.002649691 16 1 0.000232024 0.000992777 0.000392614 ------------------------------------------------------------------- Cartesian Forces: Max 0.017355999 RMS 0.005712645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005019662 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65734 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101920 1.342914 0.418404 2 6 0 -1.236726 0.773754 -0.137010 3 6 0 -1.236885 -0.773532 -0.136957 4 6 0 0.101687 -1.342941 0.418385 5 6 0 1.236603 -0.670075 -0.305761 6 6 0 1.236737 0.669863 -0.305723 7 1 0 -2.078087 -1.160865 0.461707 8 1 0 -2.077898 1.161305 0.461554 9 1 0 -1.385428 1.151139 -1.164866 10 1 0 0.134268 2.439500 0.318172 11 1 0 0.167202 1.131698 1.506309 12 1 0 0.167052 -1.131764 1.506292 13 1 0 0.133835 -2.439530 0.318125 14 1 0 1.951738 -1.287329 -0.831600 15 1 0 1.952007 1.287003 -0.831514 16 1 0 -1.385754 -1.150956 -1.164774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557048 0.000000 3 C 2.565183 1.547286 0.000000 4 C 2.685855 2.565192 1.557050 0.000000 5 C 2.421579 2.868881 2.481399 1.505048 0.000000 6 C 1.505048 2.481387 2.868916 2.421580 1.339938 7 H 3.320122 2.192966 1.102744 2.187794 3.437593 8 H 2.187796 1.102744 2.192969 3.320196 3.863760 9 H 2.180762 1.104998 2.187012 3.307360 3.306044 10 H 1.101632 2.204886 3.522893 3.783908 3.357662 11 H 1.110140 2.190806 2.881264 2.704017 2.770126 12 H 2.704029 2.881326 2.190808 1.110140 2.154212 13 H 3.783908 3.522894 2.204886 1.101632 2.176305 14 H 3.450002 3.859641 3.303610 2.233438 1.081170 15 H 2.233438 3.303601 3.859695 3.450005 2.149040 16 H 3.307418 2.187011 1.104997 2.180763 2.801054 6 7 8 9 10 6 C 0.000000 7 H 3.863751 0.000000 8 H 3.437592 2.322170 0.000000 9 H 2.800982 2.910478 1.767727 0.000000 10 H 2.176304 4.228208 2.558909 2.483697 0.000000 11 H 2.154219 3.374664 2.476462 3.089694 1.767229 12 H 2.770106 2.476420 3.374826 3.841475 3.763859 13 H 3.357664 2.558945 4.228280 4.171370 4.879030 14 H 2.149040 4.234162 4.889379 4.146550 4.302840 15 H 1.081170 4.889390 4.234142 3.356792 2.440124 16 H 3.306177 1.767728 2.910422 2.302096 4.171447 11 12 13 14 15 11 H 0.000000 12 H 2.263463 0.000000 13 H 3.763850 1.767228 0.000000 14 H 3.808160 2.945343 2.440125 0.000000 15 H 2.945346 3.808128 4.302844 2.574332 0.000000 16 H 3.841466 3.089687 2.483659 3.356852 4.146728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972703 4.5842841 2.7156134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1566101832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= 0.000474 0.000000 0.000620 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) = 0.165372559903E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=9.83D-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 -0.004763892 0.001786182 -0.005691600 2 6 0.005248515 -0.000926086 0.004419496 3 6 0.005249291 0.000924579 0.004418512 4 6 -0.004765677 -0.001784320 -0.005692836 5 6 -0.000897823 -0.000046386 0.000587567 6 6 -0.000899429 0.000046243 0.000585300 7 1 0.000193821 0.000367749 0.000235170 8 1 0.000193674 -0.000368039 0.000235286 9 1 -0.000045823 -0.000539961 0.000228509 10 1 -0.000622912 0.000132290 -0.001187031 11 1 0.000158536 0.001035979 -0.000374710 12 1 0.000158084 -0.001035980 -0.000374810 13 1 -0.000623064 -0.000132094 -0.001187129 14 1 0.000731390 -0.000037376 0.001785291 15 1 0.000731029 0.000037156 0.001784583 16 1 -0.000045720 0.000540064 0.000228401 ------------------------------------------------------------------- Cartesian Forces: Max 0.005692836 RMS 0.002186414 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 = 0.000006302 at pt 33 Maximum DWI gradient std dev = 0.014499319 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 3.91524 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096403 1.350996 0.406037 2 6 0 -1.231969 0.772010 -0.129046 3 6 0 -1.232127 -0.771788 -0.128995 4 6 0 0.096167 -1.351021 0.406015 5 6 0 1.236370 -0.669947 -0.301997 6 6 0 1.236500 0.669734 -0.301966 7 1 0 -2.074646 -1.155283 0.471741 8 1 0 -2.074460 1.155718 0.471592 9 1 0 -1.392927 1.141628 -1.159362 10 1 0 0.123207 2.446508 0.281370 11 1 0 0.171375 1.165392 1.498697 12 1 0 0.171213 -1.165460 1.498679 13 1 0 0.122770 -2.446535 0.281320 14 1 0 1.974546 -1.287611 -0.795027 15 1 0 1.974803 1.287278 -0.794957 16 1 0 -1.393251 -1.141440 -1.159273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544704 0.000000 3 C 2.560755 1.543798 0.000000 4 C 2.702018 2.560760 1.544704 0.000000 5 C 2.425912 2.863886 2.476646 1.505060 0.000000 6 C 1.505061 2.476631 2.863918 2.425913 1.339681 7 H 3.316505 2.187580 1.103535 2.180610 3.434683 8 H 2.180614 1.103535 2.187581 3.316574 3.859156 9 H 2.170809 1.106380 2.179145 3.298652 3.306067 10 H 1.102908 2.192917 3.516072 3.799670 3.360318 11 H 1.110845 2.184873 2.893418 2.744439 2.783017 12 H 2.744452 2.893475 2.184872 1.110846 2.150006 13 H 3.799670 3.516069 2.192915 1.102908 2.176379 14 H 3.454305 3.868760 3.315482 2.230433 1.081431 15 H 2.230433 3.315467 3.868806 3.454306 2.149191 16 H 3.298712 2.179144 1.106380 2.170810 2.805732 6 7 8 9 10 6 C 0.000000 7 H 3.859145 0.000000 8 H 3.434680 2.311001 0.000000 9 H 2.805655 2.898454 1.767681 0.000000 10 H 2.176380 4.223706 2.555789 2.465174 0.000000 11 H 2.150013 3.388920 2.469578 3.084297 1.767898 12 H 2.783001 2.469532 3.389074 3.851541 3.811883 13 H 3.360320 2.555822 4.223771 4.153049 4.893042 14 H 2.149191 4.244781 4.895777 4.168192 4.304618 15 H 1.081430 4.895780 4.244759 3.390518 2.435304 16 H 3.306194 1.767681 2.898396 2.283068 4.153128 11 12 13 14 15 11 H 0.000000 12 H 2.330852 0.000000 13 H 3.811874 1.767898 0.000000 14 H 3.811800 2.920277 2.435303 0.000000 15 H 2.920284 3.811774 4.304620 2.574889 0.000000 16 H 3.851537 3.084288 2.465137 3.390590 4.168355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962766 4.6135404 2.7083608 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164880922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.587041337099E-03 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=2.84D-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=9.37D-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 -0.000438384 0.003135643 -0.003416268 2 6 -0.000131811 -0.000305913 0.001844240 3 6 -0.000131683 0.000305967 0.001843437 4 6 -0.000439242 -0.003135450 -0.003416624 5 6 0.000623508 -0.000147039 0.001532493 6 6 0.000622531 0.000146693 0.001530976 7 1 0.000075946 0.000070174 0.000304492 8 1 0.000075917 -0.000070266 0.000304611 9 1 -0.000302281 -0.000149445 0.000178133 10 1 -0.000154676 0.000054915 -0.000940064 11 1 0.000068797 0.000932279 -0.000337065 12 1 0.000068485 -0.000932339 -0.000337099 13 1 -0.000154726 -0.000054839 -0.000940140 14 1 0.000259984 0.000239891 0.000835648 15 1 0.000259851 -0.000239861 0.000835164 16 1 -0.000302215 0.000149590 0.000178066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416624 RMS 0.001135288 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 = 0.000000302 at pt 82 Maximum DWI gradient std dev = 0.029668214 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 = 4.16560 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095184 1.361792 0.393594 2 6 0 -1.233783 0.771508 -0.122906 3 6 0 -1.233940 -0.771286 -0.122858 4 6 0 0.094945 -1.361817 0.393572 5 6 0 1.239187 -0.669831 -0.295387 6 6 0 1.239315 0.669617 -0.295361 7 1 0 -2.071625 -1.153134 0.486330 8 1 0 -2.071441 1.153566 0.486186 9 1 0 -1.408702 1.137695 -1.152620 10 1 0 0.118835 2.454477 0.240697 11 1 0 0.173528 1.203757 1.490330 12 1 0 0.173354 -1.203828 1.490311 13 1 0 0.118395 -2.454502 0.240644 14 1 0 1.992117 -1.283670 -0.770923 15 1 0 1.992365 1.283332 -0.770867 16 1 0 -1.409022 -1.137501 -1.152534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543166 0.000000 3 C 2.565798 1.542795 0.000000 4 C 2.723609 2.565803 1.543166 0.000000 5 C 2.431240 2.867540 2.481213 1.504261 0.000000 6 C 1.504261 2.481197 2.867569 2.431242 1.339448 7 H 3.320921 2.185726 1.103918 2.178573 3.436007 8 H 2.178576 1.103917 2.185727 3.320987 3.859519 9 H 2.168564 1.106797 2.176043 3.301397 3.318632 10 H 1.103584 2.189558 3.516777 3.819429 3.362123 11 H 1.110830 2.184009 2.912755 2.791276 2.799062 12 H 2.791291 2.912809 2.184007 1.110831 2.147061 13 H 3.819428 3.516773 2.189556 1.103584 2.174524 14 H 3.457300 3.879447 3.330160 2.227424 1.081590 15 H 2.227424 3.330142 3.879486 3.457301 2.146672 16 H 3.301457 2.176042 1.106796 2.168566 2.822487 6 7 8 9 10 6 C 0.000000 7 H 3.859506 0.000000 8 H 3.436005 2.306700 0.000000 9 H 2.822408 2.893704 1.767812 0.000000 10 H 2.174525 4.227684 2.559285 2.451248 0.000000 11 H 2.147068 3.406415 2.459819 3.081072 1.768863 12 H 2.799052 2.459773 3.406564 3.869201 3.866226 13 H 3.362125 2.559318 4.227745 4.144525 4.908979 14 H 2.146672 4.255787 4.902341 4.192168 4.301895 15 H 1.081589 4.902339 4.255765 3.425522 2.430012 16 H 3.318752 1.767812 2.893646 2.275196 4.144604 11 12 13 14 15 11 H 0.000000 12 H 2.407585 0.000000 13 H 3.866214 1.768863 0.000000 14 H 3.822018 2.903008 2.430010 0.000000 15 H 2.903018 3.822001 4.301897 2.567002 0.000000 16 H 3.869197 3.081062 2.451212 3.425601 4.192318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809280 4.6165073 2.6886977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093823901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138652609309E-03 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=9.40D-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 -0.000192238 0.002406543 -0.002749828 2 6 -0.000516508 0.000002127 0.001322327 3 6 -0.000516260 -0.000001903 0.001321796 4 6 -0.000192798 -0.002406536 -0.002749873 5 6 0.000772042 -0.000063626 0.001578185 6 6 0.000771518 0.000063327 0.001577198 7 1 0.000087297 0.000042570 0.000275689 8 1 0.000087282 -0.000042634 0.000275801 9 1 -0.000315718 -0.000064681 0.000180745 10 1 -0.000065640 -0.000061827 -0.000736584 11 1 0.000013846 0.000741415 -0.000326721 12 1 0.000013625 -0.000741475 -0.000326760 13 1 -0.000065650 0.000061897 -0.000736631 14 1 0.000217453 0.000129406 0.000457115 15 1 0.000217374 -0.000129414 0.000456857 16 1 -0.000315627 0.000064811 0.000180683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749873 RMS 0.000917326 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 = 0.025172550 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 = 4.42622 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094199 1.372057 0.380549 2 6 0 -1.236539 0.771314 -0.116874 3 6 0 -1.236695 -0.771091 -0.116828 4 6 0 0.093957 -1.372081 0.380527 5 6 0 1.243011 -0.669679 -0.287940 6 6 0 1.243137 0.669465 -0.287918 7 1 0 -2.067935 -1.151092 0.502943 8 1 0 -2.067751 1.151521 0.502806 9 1 0 -1.427356 1.135126 -1.144843 10 1 0 0.115574 2.460981 0.199103 11 1 0 0.174565 1.242286 1.480867 12 1 0 0.174381 -1.242360 1.480847 13 1 0 0.115131 -2.461004 0.199047 14 1 0 2.008358 -1.279785 -0.749382 15 1 0 2.008600 1.279442 -0.749336 16 1 0 -1.427671 -1.134924 -1.144760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542461 0.000000 3 C 2.571332 1.542404 0.000000 4 C 2.744138 2.571337 1.542462 0.000000 5 C 2.436254 2.872959 2.487671 1.503510 0.000000 6 C 1.503510 2.487654 2.872984 2.436256 1.339144 7 H 3.325069 2.184270 1.104299 2.176602 3.437966 8 H 2.176606 1.104298 2.184271 3.325133 3.860466 9 H 2.167508 1.107019 2.174127 3.305637 3.335036 10 H 1.104144 2.187013 3.517773 3.837414 3.362939 11 H 1.110854 2.183073 2.932230 2.837633 2.815292 12 H 2.837651 2.932284 2.183071 1.110855 2.144421 13 H 3.837413 3.517768 2.187011 1.104145 2.172122 14 H 3.460204 3.890556 3.345035 2.224892 1.082087 15 H 2.224893 3.345015 3.890590 3.460206 2.144315 16 H 3.305694 2.174126 1.107018 2.167510 2.843085 6 7 8 9 10 6 C 0.000000 7 H 3.860451 0.000000 8 H 3.437965 2.302613 0.000000 9 H 2.843008 2.890040 1.767802 0.000000 10 H 2.172123 4.231678 2.563948 2.438179 0.000000 11 H 2.144427 3.422484 2.448025 3.077660 1.769637 12 H 2.815288 2.447980 3.422629 3.887448 3.919319 13 H 3.362940 2.563981 4.231735 4.137325 4.921984 14 H 2.144315 4.266268 4.908553 4.218093 4.298323 15 H 1.082087 4.908546 4.266247 3.461654 2.424689 16 H 3.335148 1.767801 2.889984 2.270050 4.137403 11 12 13 14 15 11 H 0.000000 12 H 2.484646 0.000000 13 H 3.919305 1.769637 0.000000 14 H 3.833751 2.887697 2.424686 0.000000 15 H 2.887710 3.833740 4.298324 2.559227 0.000000 16 H 3.887442 3.077649 2.438143 3.461734 4.218232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664531 4.6144448 2.6679336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856759050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = -0.715990140890E-03 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=9.46D-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 -0.000135916 0.001725620 -0.002148140 2 6 -0.000455380 0.000027409 0.001008789 3 6 -0.000455125 -0.000027208 0.001008415 4 6 -0.000136273 -0.001725614 -0.002148093 5 6 0.000645328 -0.000060213 0.001280122 6 6 0.000645052 0.000059956 0.001279536 7 1 0.000091117 0.000038139 0.000213735 8 1 0.000091116 -0.000038198 0.000213822 9 1 -0.000255938 -0.000046293 0.000171363 10 1 -0.000045200 -0.000124118 -0.000555187 11 1 -0.000000001 0.000566285 -0.000314891 12 1 -0.000000158 -0.000566319 -0.000314929 13 1 -0.000045190 0.000124178 -0.000555203 14 1 0.000156227 0.000088272 0.000344752 15 1 0.000156190 -0.000088288 0.000344609 16 1 -0.000255851 0.000046392 0.000171302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148140 RMS 0.000705420 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 = 0.033014410 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 = 4.68749 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093217 1.381653 0.367245 2 6 0 -1.239486 0.771116 -0.110814 3 6 0 -1.239641 -0.770892 -0.110770 4 6 0 0.092973 -1.381677 0.367223 5 6 0 1.247082 -0.669518 -0.280312 6 6 0 1.247207 0.669302 -0.280293 7 1 0 -2.063784 -1.149049 0.520162 8 1 0 -2.063603 1.149475 0.520032 9 1 0 -1.446762 1.132898 -1.136492 10 1 0 0.112469 2.466048 0.157471 11 1 0 0.175341 1.280356 1.470488 12 1 0 0.175147 -1.280432 1.470468 13 1 0 0.112024 -2.466069 0.157413 14 1 0 2.024265 -1.276234 -0.727480 15 1 0 2.024502 1.275887 -0.727441 16 1 0 -1.447071 -1.132689 -1.136412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541880 0.000000 3 C 2.576521 1.542009 0.000000 4 C 2.763330 2.576526 1.541881 0.000000 5 C 2.440909 2.878746 2.494556 1.502811 0.000000 6 C 1.502811 2.494540 2.878769 2.440912 1.338821 7 H 3.328737 2.182804 1.104668 2.174652 3.439847 8 H 2.174655 1.104667 2.182804 3.328799 3.861337 9 H 2.166712 1.107188 2.172423 3.309839 3.352394 10 H 1.104667 2.184617 3.518229 3.853487 3.363150 11 H 1.110923 2.182104 2.951299 2.882775 2.831243 12 H 2.882795 2.951354 2.182102 1.110924 2.141843 13 H 3.853485 3.518223 2.184616 1.104667 2.169690 14 H 3.462907 3.901793 3.359878 2.222472 1.082624 15 H 2.222473 3.359858 3.901822 3.462909 2.142174 16 H 3.309892 2.172422 1.107187 2.166714 2.864593 6 7 8 9 10 6 C 0.000000 7 H 3.861320 0.000000 8 H 3.439847 2.298524 0.000000 9 H 2.864518 2.886607 1.767722 0.000000 10 H 2.169691 4.235156 2.569067 2.425454 0.000000 11 H 2.141848 3.437849 2.435850 3.073972 1.770263 12 H 2.831243 2.435807 3.437990 3.905252 3.970390 13 H 3.363150 2.569099 4.235210 4.129960 4.932117 14 H 2.142173 4.276088 4.914367 4.244907 4.294505 15 H 1.082624 4.914358 4.276070 3.498206 2.419798 16 H 3.352498 1.767722 2.886553 2.265587 4.130037 11 12 13 14 15 11 H 0.000000 12 H 2.560787 0.000000 13 H 3.970374 1.770263 0.000000 14 H 3.845221 2.872321 2.419795 0.000000 15 H 2.872334 3.845215 4.294505 2.552121 0.000000 16 H 3.905244 3.073961 2.425420 3.498285 4.245034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537033 4.6108822 2.6477631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651026959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115147347805E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 -0.000091253 0.001208714 -0.001582062 2 6 -0.000330575 0.000039063 0.000743984 3 6 -0.000330385 -0.000038927 0.000743723 4 6 -0.000091483 -0.001208690 -0.001582003 5 6 0.000468532 -0.000068301 0.000958620 6 6 0.000468398 0.000068103 0.000958302 7 1 0.000084726 0.000031074 0.000149542 8 1 0.000084736 -0.000031125 0.000149599 9 1 -0.000185246 -0.000036354 0.000150476 10 1 -0.000031453 -0.000160723 -0.000394929 11 1 -0.000005388 0.000417949 -0.000293835 12 1 -0.000005500 -0.000417958 -0.000293862 13 1 -0.000031430 0.000160764 -0.000394925 14 1 0.000090758 0.000069879 0.000268517 15 1 0.000090743 -0.000069887 0.000268436 16 1 -0.000185180 0.000036419 0.000150417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582062 RMS 0.000516268 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 = 0.045034607 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94879 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092241 1.390826 0.353799 2 6 0 -1.242391 0.770919 -0.104714 3 6 0 -1.242544 -0.770694 -0.104672 4 6 0 0.091995 -1.390850 0.353778 5 6 0 1.251118 -0.669354 -0.272592 6 6 0 1.251241 0.669137 -0.272575 7 1 0 -2.059246 -1.147057 0.537521 8 1 0 -2.059066 1.147479 0.537398 9 1 0 -1.466251 1.130791 -1.127745 10 1 0 0.109463 2.469917 0.115734 11 1 0 0.176021 1.318392 1.459288 12 1 0 0.175818 -1.318469 1.459268 13 1 0 0.109016 -2.469937 0.115677 14 1 0 2.039718 -1.272897 -0.705095 15 1 0 2.039952 1.272546 -0.705061 16 1 0 -1.466554 -1.130575 -1.127667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541351 0.000000 3 C 2.581476 1.541612 0.000000 4 C 2.781676 2.581481 1.541352 0.000000 5 C 2.445343 2.884468 2.501362 1.502152 0.000000 6 C 1.502152 2.501347 2.884487 2.445346 1.338491 7 H 3.332192 2.181364 1.105018 2.172795 3.441365 8 H 2.172798 1.105018 2.181364 3.332251 3.861902 9 H 2.165985 1.107346 2.170799 3.313868 3.369853 10 H 1.105174 2.182362 3.518247 3.868138 3.362915 11 H 1.111023 2.181221 2.970283 2.927321 2.847170 12 H 2.927342 2.970336 2.181219 1.111023 2.139383 13 H 3.868136 3.518241 2.182360 1.105174 2.167313 14 H 3.465450 3.912784 3.374308 2.220078 1.083150 15 H 2.220080 3.374289 3.912809 3.465452 2.140156 16 H 3.313918 2.170797 1.107346 2.165987 2.886108 6 7 8 9 10 6 C 0.000000 7 H 3.861883 0.000000 8 H 3.441366 2.294536 0.000000 9 H 2.886037 2.883288 1.767600 0.000000 10 H 2.167314 4.238361 2.574716 2.412960 0.000000 11 H 2.139387 3.453189 2.423780 3.070016 1.770756 12 H 2.847173 2.423739 3.453325 3.922742 4.020119 13 H 3.362915 2.574748 4.238411 4.122234 4.939854 14 H 2.140155 4.285025 4.919557 4.271788 4.290490 15 H 1.083149 4.919545 4.285009 3.534434 2.415407 16 H 3.369949 1.767600 2.883235 2.261366 4.122308 11 12 13 14 15 11 H 0.000000 12 H 2.636862 0.000000 13 H 4.020102 1.770756 0.000000 14 H 3.856514 2.856688 2.415404 0.000000 15 H 2.856702 3.856511 4.290490 2.545443 0.000000 16 H 3.922733 3.070004 2.412927 3.534511 4.271906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416747 4.6071106 2.6283840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490129696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = -0.146064828644E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=5.05D-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=9.46D-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 -0.000049779 0.000807873 -0.001061875 2 6 -0.000199837 0.000050517 0.000507422 3 6 -0.000199726 -0.000050438 0.000507258 4 6 -0.000049925 -0.000807847 -0.001061832 5 6 0.000290296 -0.000077389 0.000666080 6 6 0.000290243 0.000077262 0.000665921 7 1 0.000074924 0.000024325 0.000090633 8 1 0.000074941 -0.000024366 0.000090665 9 1 -0.000118009 -0.000028721 0.000126606 10 1 -0.000019785 -0.000186899 -0.000253040 11 1 -0.000009447 0.000290379 -0.000272651 12 1 -0.000009522 -0.000290374 -0.000272664 13 1 -0.000019751 0.000186919 -0.000253030 14 1 0.000031672 0.000056930 0.000196996 15 1 0.000031669 -0.000056929 0.000196954 16 1 -0.000117965 0.000028758 0.000126557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061875 RMS 0.000351345 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 = 0.066036475 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 = 5.21011 # 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 0.091284 1.399752 0.340278 2 6 0 -1.245124 0.770733 -0.098585 3 6 0 -1.245275 -0.770508 -0.098546 4 6 0 0.091036 -1.399775 0.340257 5 6 0 1.254964 -0.669190 -0.264783 6 6 0 1.255087 0.668972 -0.264768 7 1 0 -2.054328 -1.145108 0.554831 8 1 0 -2.054149 1.145528 0.554714 9 1 0 -1.485527 1.128735 -1.118686 10 1 0 0.106568 2.472718 0.073795 11 1 0 0.176623 1.356730 1.447294 12 1 0 0.176410 -1.356807 1.447273 13 1 0 0.106120 -2.472736 0.073738 14 1 0 2.054511 -1.269689 -0.682457 15 1 0 2.054744 1.269334 -0.682427 16 1 0 -1.485825 -1.128513 -1.118611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540860 0.000000 3 C 2.586307 1.541241 0.000000 4 C 2.799527 2.586312 1.540861 0.000000 5 C 2.449647 2.889886 2.507807 1.501518 0.000000 6 C 1.501518 2.507793 2.889904 2.449650 1.338162 7 H 3.335565 2.179957 1.105348 2.171056 3.442336 8 H 2.171058 1.105347 2.179958 3.335622 3.861995 9 H 2.165262 1.107504 2.169224 3.317745 3.387031 10 H 1.105669 2.180261 3.517910 3.881681 3.362297 11 H 1.111134 2.180481 2.989407 2.971729 2.863281 12 H 2.971750 2.989459 2.180479 1.111134 2.137108 13 H 3.881678 3.517904 2.180259 1.105669 2.164998 14 H 3.467876 3.923241 3.388027 2.217680 1.083663 15 H 2.217681 3.388008 3.923264 3.467878 2.138212 16 H 3.317793 2.169222 1.107504 2.165264 2.907219 6 7 8 9 10 6 C 0.000000 7 H 3.861976 0.000000 8 H 3.442339 2.290636 0.000000 9 H 2.907151 2.880028 1.767450 0.000000 10 H 2.164999 4.241407 2.580971 2.400639 0.000000 11 H 2.137113 3.468836 2.411980 3.065776 1.771112 12 H 2.863286 2.411941 3.468967 3.940064 4.068978 13 H 3.362297 2.581004 4.241454 4.114099 4.945454 14 H 2.138212 4.292897 4.923917 4.298210 4.286259 15 H 1.083663 4.923902 4.292883 3.569820 2.411513 16 H 3.387122 1.767450 2.879977 2.257248 4.114172 11 12 13 14 15 11 H 0.000000 12 H 2.713536 0.000000 13 H 4.068959 1.771112 0.000000 14 H 3.867865 2.840881 2.411510 0.000000 15 H 2.840895 3.867865 4.286258 2.539024 0.000000 16 H 3.940054 3.065763 2.400608 3.569894 4.298320 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296509 4.6038753 2.6098548 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375753114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = -0.165864428462E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-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=9.44D-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 -0.000013688 0.000482364 -0.000596989 2 6 -0.000086618 0.000060602 0.000298304 3 6 -0.000086570 -0.000060559 0.000298230 4 6 -0.000013768 -0.000482352 -0.000596972 5 6 0.000134977 -0.000085671 0.000405665 6 6 0.000134965 0.000085608 0.000405598 7 1 0.000063681 0.000018428 0.000039092 8 1 0.000063699 -0.000018457 0.000039102 9 1 -0.000058697 -0.000022286 0.000102840 10 1 -0.000009941 -0.000206404 -0.000126840 11 1 -0.000012938 0.000177164 -0.000252933 12 1 -0.000012981 -0.000177155 -0.000252938 13 1 -0.000009902 0.000206411 -0.000126831 14 1 -0.000016774 0.000045904 0.000130943 15 1 -0.000016772 -0.000045896 0.000130925 16 1 -0.000058674 0.000022300 0.000102804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596989 RMS 0.000211518 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 = 0.109206860 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47143 # 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 0.090350 1.408482 0.326702 2 6 0 -1.247642 0.770566 -0.092433 3 6 0 -1.247793 -0.770340 -0.092394 4 6 0 0.090100 -1.408505 0.326682 5 6 0 1.258574 -0.669029 -0.256886 6 6 0 1.258697 0.668809 -0.256872 7 1 0 -2.049030 -1.143196 0.572040 8 1 0 -2.048852 1.143613 0.571927 9 1 0 -1.504497 1.126712 -1.109345 10 1 0 0.103794 2.474469 0.031645 11 1 0 0.177139 1.395437 1.434477 12 1 0 0.176917 -1.395515 1.434455 13 1 0 0.103346 -2.474485 0.031588 14 1 0 2.068587 -1.266580 -0.659668 15 1 0 2.068818 1.266221 -0.659640 16 1 0 -1.504791 -1.126484 -1.109270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540401 0.000000 3 C 2.591049 1.540906 0.000000 4 C 2.816987 2.591054 1.540402 0.000000 5 C 2.453849 2.894926 2.513801 1.500903 0.000000 6 C 1.500903 2.513788 2.894943 2.453851 1.337838 7 H 3.338892 2.178584 1.105656 2.169439 3.442702 8 H 2.169442 1.105656 2.178585 3.338947 3.861563 9 H 2.164523 1.107666 2.167692 3.321481 3.403811 10 H 1.106150 2.178317 3.517238 3.894191 3.361301 11 H 1.111246 2.179890 3.008713 3.016103 2.879624 12 H 3.016125 3.008765 2.179888 1.111246 2.135041 13 H 3.894187 3.517230 2.178316 1.106151 2.162740 14 H 3.470203 3.933077 3.400946 2.215274 1.084169 15 H 2.215276 3.400928 3.933098 3.470204 2.136328 16 H 3.321527 2.167691 1.107666 2.164525 2.927799 6 7 8 9 10 6 C 0.000000 7 H 3.861543 0.000000 8 H 3.442706 2.286808 0.000000 9 H 2.927733 2.876813 1.767281 0.000000 10 H 2.162741 4.244312 2.587851 2.388495 0.000000 11 H 2.135045 3.484865 2.400509 3.061232 1.771335 12 H 2.879630 2.400472 3.484993 3.957234 4.117038 13 H 3.361301 2.587884 4.244355 4.105545 4.948954 14 H 2.136328 4.299663 4.927389 4.324001 4.281795 15 H 1.084168 4.927373 4.299651 3.604203 2.408123 16 H 3.403898 1.767280 2.876763 2.253196 4.105618 11 12 13 14 15 11 H 0.000000 12 H 2.790952 0.000000 13 H 4.117018 1.771335 0.000000 14 H 3.879350 2.824959 2.408120 0.000000 15 H 2.824973 3.879351 4.281794 2.532801 0.000000 16 H 3.957224 3.061218 2.388465 3.604275 4.324106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174238 4.6014112 2.5921822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308556366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = -0.175966712118E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 0.000016482 0.000211326 -0.000190066 2 6 0.000001506 0.000068615 0.000115704 3 6 0.000001504 -0.000068607 0.000115711 4 6 0.000016456 -0.000211335 -0.000190071 5 6 0.000011141 -0.000093011 0.000175547 6 6 0.000011151 0.000092995 0.000175534 7 1 0.000052030 0.000013408 -0.000005034 8 1 0.000052037 -0.000013421 -0.000005038 9 1 -0.000008346 -0.000016728 0.000080572 10 1 -0.000001819 -0.000219720 -0.000015073 11 1 -0.000015866 0.000075222 -0.000233843 12 1 -0.000015887 -0.000075213 -0.000233853 13 1 -0.000001776 0.000219727 -0.000015067 14 1 -0.000055137 0.000036441 0.000072212 15 1 -0.000055136 -0.000036425 0.000072204 16 1 -0.000008341 0.000016727 0.000080561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233853 RMS 0.000105511 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 = 0.228124030 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 = 5.73278 # 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 0.370393 1.415082 0.518509 2 6 0 -1.499136 0.683711 -0.256262 3 6 0 -1.499315 -0.683441 -0.256222 4 6 0 0.370179 -1.415161 0.518517 5 6 0 1.231862 -0.711490 -0.278597 6 6 0 1.232036 0.711284 -0.278534 7 1 0 -2.000292 -1.249427 0.519570 8 1 0 -2.000220 1.249847 0.519363 9 1 0 -1.309259 1.245890 -1.163056 10 1 0 0.244804 2.483849 0.408633 11 1 0 0.024148 1.036367 1.475527 12 1 0 0.024170 -1.036438 1.475613 13 1 0 0.244274 -2.483878 0.408529 14 1 0 1.814302 -1.220330 -1.046670 15 1 0 1.814699 1.220051 -1.046486 16 1 0 -1.309672 -1.245732 -1.162996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151816 0.000000 3 C 2.915444 1.367152 0.000000 4 C 2.830243 2.915456 2.151892 0.000000 5 C 2.428954 3.066828 2.731412 1.368591 0.000000 6 C 1.368590 2.731403 3.066926 2.428963 1.422775 7 H 3.566477 2.142451 1.083130 2.376258 3.372427 8 H 2.376365 1.083138 2.142438 3.566660 3.863928 9 H 2.382754 1.083686 2.140278 3.567828 3.327296 10 H 1.081715 2.593050 3.676372 3.902572 3.414200 11 H 1.085907 2.333207 2.877087 2.654354 2.755092 12 H 2.654405 2.877284 2.333423 1.085903 2.154383 13 H 3.902549 3.676281 2.592984 1.081714 2.142156 14 H 3.388223 3.902434 3.448639 2.138518 1.089995 15 H 2.138520 3.448713 3.902625 3.388247 2.158750 16 H 3.567914 2.140283 1.083685 2.382874 2.743532 6 7 8 9 10 6 C 0.000000 7 H 3.863846 0.000000 8 H 3.372562 2.499274 0.000000 9 H 2.743422 3.087939 1.818785 0.000000 10 H 2.142151 4.357764 2.564207 2.533350 0.000000 11 H 2.154392 3.199541 2.248975 2.963781 1.811672 12 H 2.755087 2.248961 3.199948 3.734920 3.685043 13 H 3.414205 2.564034 4.357836 4.335264 4.967727 14 H 2.158750 4.123722 4.806747 3.981510 4.278104 15 H 1.089995 4.806767 4.123879 3.126239 2.485785 16 H 3.327532 1.818790 3.087896 2.491622 4.335457 11 12 13 14 15 11 H 0.000000 12 H 2.072805 0.000000 13 H 3.684979 1.811684 0.000000 14 H 3.828683 3.098435 2.485789 0.000000 15 H 3.098445 3.828671 4.278130 2.440381 0.000000 16 H 3.734816 2.963982 2.533267 3.126242 3.981878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833487 3.8276801 2.4374741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9264015837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= -0.000875 0.000000 -0.002918 Rot= 0.999999 0.000000 0.001451 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111880392642 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.66D-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=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010074532 0.003809783 0.003833448 2 6 -0.010451946 -0.002394698 -0.004162862 3 6 -0.010433597 0.002398051 -0.004153611 4 6 0.010072878 -0.003810794 0.003820070 5 6 -0.000138787 -0.002571441 0.000619979 6 6 -0.000139608 0.002567750 0.000613479 7 1 0.000443098 -0.000020415 0.000056037 8 1 0.000456422 0.000021276 0.000059633 9 1 0.000360282 0.000021683 0.000288950 10 1 0.000420186 0.000211326 0.000278872 11 1 -0.000491455 -0.000063484 -0.000620104 12 1 -0.000496215 0.000064603 -0.000622425 13 1 0.000424001 -0.000212277 0.000281886 14 1 -0.000232513 0.000163158 -0.000292630 15 1 -0.000233307 -0.000162728 -0.000293071 16 1 0.000366030 -0.000021794 0.000292350 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451946 RMS 0.003361887 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 = 0.000025007 at pt 18 Maximum DWI gradient std dev = 0.034839473 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 0.387553 1.421159 0.524250 2 6 0 -1.516469 0.678688 -0.263141 3 6 0 -1.516627 -0.678413 -0.263087 4 6 0 0.387330 -1.421243 0.524242 5 6 0 1.231308 -0.716139 -0.277219 6 6 0 1.231475 0.715930 -0.277164 7 1 0 -1.993867 -1.251488 0.522110 8 1 0 -1.993652 1.251934 0.521971 9 1 0 -1.302589 1.247955 -1.159892 10 1 0 0.254164 2.488603 0.414329 11 1 0 0.013997 1.034378 1.467297 12 1 0 0.013943 -1.034431 1.467343 13 1 0 0.253690 -2.488649 0.414264 14 1 0 1.810538 -1.217749 -1.052673 15 1 0 1.810905 1.217472 -1.052512 16 1 0 -1.302916 -1.247807 -1.159798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190102 0.000000 3 C 2.941769 1.357101 0.000000 4 C 2.842402 2.941790 2.190145 0.000000 5 C 2.433581 3.081560 2.748230 1.360812 0.000000 6 C 1.360814 2.748232 3.081632 2.433586 1.432069 7 H 3.579694 2.137781 1.082916 2.387242 3.365603 8 H 2.387212 1.082920 2.137782 3.579798 3.861655 9 H 2.392261 1.083500 2.135642 3.580049 3.325268 10 H 1.081348 2.621050 3.691150 3.913657 3.421026 11 H 1.085578 2.337361 2.875881 2.656841 2.754903 12 H 2.656865 2.876023 2.337473 1.085579 2.150996 13 H 3.913645 3.691119 2.621027 1.081347 2.139084 14 H 3.387537 3.910090 3.461843 2.133915 1.090160 15 H 2.133916 3.461908 3.910248 3.387556 2.162374 16 H 3.580095 2.135645 1.083500 2.392280 2.735673 6 7 8 9 10 6 C 0.000000 7 H 3.861659 0.000000 8 H 3.365614 2.503422 0.000000 9 H 2.735642 3.090989 1.818309 0.000000 10 H 2.139081 4.365037 2.567803 2.537885 0.000000 11 H 2.151001 3.185919 2.229714 2.946376 1.811406 12 H 2.754896 2.229772 3.186162 3.720874 3.684876 13 H 3.421033 2.567823 4.365101 4.343061 4.977252 14 H 2.162370 4.117594 4.801114 3.972751 4.279187 15 H 1.090160 4.801197 4.117625 3.115494 2.488140 16 H 3.325424 1.818308 3.090982 2.495762 4.343171 11 12 13 14 15 11 H 0.000000 12 H 2.068809 0.000000 13 H 3.684841 1.811410 0.000000 14 H 3.827517 3.100297 2.488145 0.000000 15 H 3.100296 3.827507 4.279215 2.435221 0.000000 16 H 3.720787 2.946441 2.537791 3.115441 3.973033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605855 3.7814696 2.4150602 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7317736969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= 0.000351 0.000000 -0.000118 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) = 0.109547672358 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015320906 0.005881678 0.005789338 2 6 -0.016021527 -0.003380885 -0.006362261 3 6 -0.016015330 0.003384602 -0.006360082 4 6 0.015315456 -0.005884253 0.005785152 5 6 -0.000034676 -0.003473969 0.000855622 6 6 -0.000037700 0.003473599 0.000852756 7 1 0.000431540 -0.000088892 0.000079583 8 1 0.000434257 0.000088280 0.000079577 9 1 0.000379063 0.000084711 0.000285330 10 1 0.000832492 0.000402313 0.000505419 11 1 -0.000631712 -0.000051174 -0.000720355 12 1 -0.000633141 0.000051381 -0.000721923 13 1 0.000833409 -0.000402817 0.000506031 14 1 -0.000276304 0.000218693 -0.000429852 15 1 -0.000277461 -0.000218755 -0.000430787 16 1 0.000380728 -0.000084511 0.000286450 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021527 RMS 0.005110539 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 = 0.000017207 at pt 45 Maximum DWI gradient std dev = 0.020846178 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52229 # 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 0.404517 1.427640 0.530486 2 6 0 -1.534193 0.674858 -0.270161 3 6 0 -1.534346 -0.674580 -0.270104 4 6 0 0.404290 -1.427726 0.530473 5 6 0 1.231291 -0.719923 -0.276251 6 6 0 1.231455 0.719714 -0.276198 7 1 0 -1.990054 -1.253296 0.523461 8 1 0 -1.989821 1.253743 0.523327 9 1 0 -1.298577 1.249739 -1.157636 10 1 0 0.266440 2.494226 0.421410 11 1 0 0.006164 1.033736 1.460039 12 1 0 0.006094 -1.033785 1.460077 13 1 0 0.265973 -2.494277 0.421349 14 1 0 1.807528 -1.215177 -1.058265 15 1 0 1.807883 1.214899 -1.058115 16 1 0 -1.298890 -1.249593 -1.157536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.228523 0.000000 3 C 2.969759 1.349438 0.000000 4 C 2.855366 2.969780 2.228556 0.000000 5 C 2.438525 3.097313 2.766016 1.354888 0.000000 6 C 1.354889 2.766018 3.097378 2.438529 1.439637 7 H 3.594641 2.134344 1.082741 2.400700 3.361709 8 H 2.400656 1.082742 2.134343 3.594732 3.861379 9 H 2.404565 1.083335 2.132207 3.594202 3.325152 10 H 1.081004 2.651537 3.709765 3.925890 3.427598 11 H 1.085318 2.344160 2.878352 2.661089 2.755170 12 H 2.661107 2.878484 2.344251 1.085317 2.148128 13 H 3.925880 3.709744 2.651519 1.081004 2.137011 14 H 3.387779 3.919239 3.475855 2.130339 1.090354 15 H 2.130339 3.475915 3.919386 3.387795 2.165018 16 H 3.594243 2.132208 1.083335 2.404564 2.731122 6 7 8 9 10 6 C 0.000000 7 H 3.861392 0.000000 8 H 3.361704 2.507040 0.000000 9 H 2.731103 3.093447 1.817546 0.000000 10 H 2.137009 4.375626 2.576800 2.547825 0.000000 11 H 2.148132 3.176883 2.215804 2.932785 1.810946 12 H 2.755162 2.215862 3.177100 3.710670 3.686933 13 H 3.427603 2.576843 4.375690 4.354155 4.988503 14 H 2.165015 4.113993 4.797589 3.966557 4.280662 15 H 1.090353 4.797676 4.114004 3.108249 2.490326 16 H 3.325292 1.817545 3.093441 2.499332 4.354252 11 12 13 14 15 11 H 0.000000 12 H 2.067521 0.000000 13 H 3.686903 1.810947 0.000000 14 H 3.826797 3.101631 2.490331 0.000000 15 H 3.101631 3.826789 4.280687 2.430075 0.000000 16 H 3.710587 2.932824 2.547727 3.108194 3.966817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352299 3.7318330 2.3908761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4982176881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.106584946417 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 0.017287810 0.006999055 0.006928384 2 6 -0.018583323 -0.002843836 -0.007355234 3 6 -0.018579238 0.002847313 -0.007352967 4 6 0.017283203 -0.007001961 0.006924480 5 6 0.000421798 -0.003233130 0.000646113 6 6 0.000419474 0.003232696 0.000643292 7 1 0.000203507 -0.000099182 -0.000002824 8 1 0.000204683 0.000099237 -0.000002360 9 1 0.000178920 0.000094304 0.000199754 10 1 0.001225689 0.000538633 0.000697619 11 1 -0.000503981 0.000056028 -0.000663643 12 1 -0.000505076 -0.000055739 -0.000664232 13 1 0.001226120 -0.000539003 0.000697831 14 1 -0.000229319 0.000234329 -0.000447777 15 1 -0.000230265 -0.000234401 -0.000448636 16 1 0.000180000 -0.000094344 0.000200200 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583323 RMS 0.005836949 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 = 0.000010759 at pt 45 Maximum DWI gradient std dev = 0.011166946 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78346 # 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 0.421217 1.434379 0.537086 2 6 0 -1.552189 0.672123 -0.277266 3 6 0 -1.552339 -0.671842 -0.277207 4 6 0 0.420986 -1.434469 0.537070 5 6 0 1.231758 -0.722919 -0.275634 6 6 0 1.231921 0.722709 -0.275584 7 1 0 -1.989401 -1.254827 0.523418 8 1 0 -1.989159 1.255275 0.523289 9 1 0 -1.297612 1.251238 -1.156487 10 1 0 0.281937 2.500674 0.429897 11 1 0 0.001035 1.034616 1.454123 12 1 0 0.000955 -1.034662 1.454157 13 1 0 0.281473 -2.500728 0.429837 14 1 0 1.805426 -1.212688 -1.063268 15 1 0 1.805771 1.212409 -1.063127 16 1 0 -1.297915 -1.251092 -1.156383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266834 0.000000 3 C 2.999028 1.343965 0.000000 4 C 2.868848 2.999048 2.266861 0.000000 5 C 2.443650 3.113921 2.784567 1.350608 0.000000 6 C 1.350609 2.784570 3.113981 2.443653 1.445628 7 H 3.611523 2.131991 1.082541 2.417111 3.361143 8 H 2.417061 1.082542 2.131991 3.611607 3.863397 9 H 2.419939 1.083150 2.129848 3.610365 3.327298 10 H 1.080682 2.684715 3.732214 3.939057 3.433873 11 H 1.085044 2.354063 2.884870 2.667157 2.756024 12 H 2.667171 2.884995 2.354141 1.085044 2.145749 13 H 3.939048 3.732197 2.684698 1.080682 2.135729 14 H 3.388824 3.929871 3.490701 2.127661 1.090567 15 H 2.127661 3.490757 3.930010 3.388838 2.166825 16 H 3.610403 2.129849 1.083150 2.419924 2.730189 6 7 8 9 10 6 C 0.000000 7 H 3.863414 0.000000 8 H 3.361127 2.510102 0.000000 9 H 2.730177 3.095322 1.816563 0.000000 10 H 2.135727 4.389933 2.591836 2.563724 0.000000 11 H 2.145752 3.173263 2.208169 2.923815 1.810323 12 H 2.756018 2.208226 3.173465 3.705007 3.691430 13 H 3.433878 2.591891 4.389996 4.368888 5.001402 14 H 2.166822 4.113400 4.796549 3.963391 4.282478 15 H 1.090566 4.796636 4.113399 3.105030 2.492151 16 H 3.327427 1.816563 3.095318 2.502329 4.368977 11 12 13 14 15 11 H 0.000000 12 H 2.069278 0.000000 13 H 3.691405 1.810324 0.000000 14 H 3.826678 3.102457 2.492156 0.000000 15 H 3.102456 3.826671 4.282501 2.425097 0.000000 16 H 3.704926 2.923837 2.563621 3.104975 3.963635 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078846 3.6793230 2.3652214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2279644836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.103402682135 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017520399 0.007284093 0.007298567 2 6 -0.019261637 -0.002087884 -0.007594785 3 6 -0.019258732 0.002091383 -0.007593195 4 6 0.017516378 -0.007287012 0.007295420 5 6 0.000809029 -0.002655667 0.000423926 6 6 0.000807086 0.002655304 0.000421366 7 1 -0.000078551 -0.000093564 -0.000105760 8 1 -0.000077925 0.000093618 -0.000105551 9 1 -0.000077535 0.000087241 0.000088225 10 1 0.001538129 0.000615366 0.000828143 11 1 -0.000293451 0.000180757 -0.000528359 12 1 -0.000294232 -0.000180581 -0.000528742 13 1 0.001538277 -0.000615723 0.000828144 14 1 -0.000154791 0.000227614 -0.000407583 15 1 -0.000155595 -0.000227709 -0.000408340 16 1 -0.000076848 -0.000087235 0.000088526 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261637 RMS 0.005979867 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 = 0.000006171 at pt 34 Maximum DWI gradient std dev = 0.007660458 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 = 1.04466 # 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 0.437642 1.441155 0.543851 2 6 0 -1.570300 0.670177 -0.284385 3 6 0 -1.570448 -0.669893 -0.284325 4 6 0 0.437407 -1.441247 0.543832 5 6 0 1.232576 -0.725280 -0.275236 6 6 0 1.232737 0.725070 -0.275188 7 1 0 -1.991739 -1.256122 0.522092 8 1 0 -1.991491 1.256572 0.521965 9 1 0 -1.299520 1.252487 -1.156398 10 1 0 0.300437 2.507718 0.439542 11 1 0 -0.001581 1.036930 1.449607 12 1 0 -0.001669 -1.036973 1.449638 13 1 0 0.299974 -2.507777 0.439481 14 1 0 1.804150 -1.210296 -1.067642 15 1 0 1.804487 1.210017 -1.067510 16 1 0 -1.299817 -1.252341 -1.156292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304824 0.000000 3 C 3.028997 1.340070 0.000000 4 C 2.882403 3.029017 2.304846 0.000000 5 C 2.448727 3.131054 2.803587 1.347508 0.000000 6 C 1.347508 2.803590 3.131111 2.448729 1.450350 7 H 3.630107 2.130410 1.082340 2.436287 3.363590 8 H 2.436235 1.082341 2.130410 3.630186 3.867542 9 H 2.438068 1.082965 2.128252 3.628209 3.331594 10 H 1.080399 2.720346 3.757846 3.952716 3.439777 11 H 1.084763 2.366879 2.895014 2.674790 2.757465 12 H 2.674802 2.895134 2.366948 1.084762 2.143759 13 H 3.952709 3.757832 2.720329 1.080399 2.134915 14 H 3.390347 3.941648 3.506214 2.125600 1.090801 15 H 2.125600 3.506266 3.941780 3.390359 2.167983 16 H 3.628246 2.128252 1.082965 2.438043 2.732594 6 7 8 9 10 6 C 0.000000 7 H 3.867561 0.000000 8 H 3.363569 2.512694 0.000000 9 H 2.732586 3.096711 1.815419 0.000000 10 H 2.134914 4.407650 2.612488 2.585052 0.000000 11 H 2.143762 3.174760 2.206469 2.919311 1.809604 12 H 2.757459 2.206523 3.174952 3.703710 3.698162 13 H 3.439782 2.612549 4.407713 4.386889 5.015495 14 H 2.167981 4.115597 4.797832 3.963073 4.284436 15 H 1.090800 4.797918 4.115587 3.105571 2.493472 16 H 3.331715 1.815419 3.096708 2.504827 4.386974 11 12 13 14 15 11 H 0.000000 12 H 2.073903 0.000000 13 H 3.698139 1.809604 0.000000 14 H 3.827171 3.102857 2.493476 0.000000 15 H 3.102857 3.827166 4.284457 2.420313 0.000000 16 H 3.703631 2.919322 2.584945 3.105518 3.963306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797390 3.6250278 2.3386914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9310442058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.100222550331 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=2.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.83D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-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 0.016869220 0.007040438 0.007169147 2 6 -0.018872467 -0.001446660 -0.007405245 3 6 -0.018870370 0.001450040 -0.007404058 4 6 0.016865765 -0.007043272 0.007166593 5 6 0.001065076 -0.002058818 0.000277115 6 6 0.001063392 0.002058507 0.000274841 7 1 -0.000331617 -0.000081915 -0.000196955 8 1 -0.000331256 0.000082008 -0.000196858 9 1 -0.000309243 0.000074299 -0.000014457 10 1 0.001750568 0.000638730 0.000895913 11 1 -0.000087595 0.000288878 -0.000377940 12 1 -0.000088193 -0.000288778 -0.000378208 13 1 0.001750568 -0.000639098 0.000895807 14 1 -0.000082193 0.000211409 -0.000345404 15 1 -0.000082879 -0.000211510 -0.000346059 16 1 -0.000308775 -0.000074259 -0.000014233 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872467 RMS 0.005805598 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= -0.0001528030 Current lowest Hessian eigenvalue = 0.0000210429 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003509 at pt 34 Maximum DWI gradient std dev = 0.005493965 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 = 1.30588 # 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 0.453803 1.447815 0.550641 2 6 0 -1.588434 0.668780 -0.291474 3 6 0 -1.588581 -0.668493 -0.291413 4 6 0 0.453565 -1.447910 0.550621 5 6 0 1.233652 -0.727140 -0.274957 6 6 0 1.233811 0.726930 -0.274912 7 1 0 -1.996748 -1.257224 0.519655 8 1 0 -1.996497 1.257674 0.519529 9 1 0 -1.303961 1.253526 -1.157259 10 1 0 0.321576 2.515126 0.450058 11 1 0 -0.002009 1.040509 1.446419 12 1 0 -0.002103 -1.040552 1.446447 13 1 0 0.321113 -2.515189 0.449995 14 1 0 1.803590 -1.207997 -1.071413 15 1 0 1.803920 1.207716 -1.071287 16 1 0 -1.304253 -1.253380 -1.157151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.342389 0.000000 3 C 3.059272 1.337273 0.000000 4 C 2.895725 3.059291 2.342407 0.000000 5 C 2.453611 3.148498 2.822890 1.345222 0.000000 6 C 1.345223 2.822893 3.148551 2.453613 1.454070 7 H 3.650123 2.129353 1.082144 2.457917 3.368662 8 H 2.457863 1.082145 2.129353 3.650199 3.873572 9 H 2.458538 1.082791 2.127171 3.647398 3.337810 10 H 1.080164 2.758080 3.786015 3.966508 3.445260 11 H 1.084473 2.382268 2.908257 2.683697 2.759453 12 H 2.683708 2.908373 2.382330 1.084472 2.142090 13 H 3.966502 3.786002 2.758062 1.080164 2.134339 14 H 3.392097 3.954292 3.522256 2.123939 1.091052 15 H 2.123939 3.522304 3.954418 3.392107 2.168644 16 H 3.647433 2.127170 1.082791 2.458506 2.737911 6 7 8 9 10 6 C 0.000000 7 H 3.873592 0.000000 8 H 3.368637 2.514898 0.000000 9 H 2.737906 3.097719 1.814178 0.000000 10 H 2.134338 4.428329 2.638082 2.611030 0.000000 11 H 2.142093 3.180794 2.210038 2.918835 1.808851 12 H 2.759448 2.210090 3.180979 3.706335 3.706805 13 H 3.445264 2.638145 4.428391 4.407647 5.030316 14 H 2.168641 4.120254 4.801176 3.965267 4.286360 15 H 1.091052 4.801261 4.120238 3.109408 2.494224 16 H 3.337925 1.814178 3.097717 2.506906 4.407729 11 12 13 14 15 11 H 0.000000 12 H 2.081060 0.000000 13 H 3.706785 1.808851 0.000000 14 H 3.828243 3.102932 2.494228 0.000000 15 H 3.102932 3.828239 4.286379 2.415713 0.000000 16 H 3.706257 2.918838 2.610919 3.109357 3.965490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516603 3.5697718 2.3117234 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6160238070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.971621344137E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=6.87D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015792858 0.006503587 0.006752932 2 6 -0.017911951 -0.000984188 -0.006985296 3 6 -0.017910445 0.000987385 -0.006984392 4 6 0.015789931 -0.006506277 0.006750865 5 6 0.001211016 -0.001550986 0.000206269 6 6 0.001209546 0.001550719 0.000204289 7 1 -0.000524838 -0.000069302 -0.000262993 8 1 -0.000524614 0.000069427 -0.000262952 9 1 -0.000484062 0.000060644 -0.000094949 10 1 0.001863792 0.000620833 0.000909727 11 1 0.000077919 0.000366715 -0.000242647 12 1 0.000077439 -0.000366669 -0.000242851 13 1 0.001863718 -0.000621209 0.000909573 14 1 -0.000022999 0.000192091 -0.000281122 15 1 -0.000023584 -0.000192192 -0.000281681 16 1 -0.000483725 -0.000060578 -0.000094771 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911951 RMS 0.005467145 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 = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004119846 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56713 # 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 0.469727 1.454262 0.557375 2 6 0 -1.606549 0.667758 -0.298508 3 6 0 -1.606694 -0.667468 -0.298445 4 6 0 0.469486 -1.454360 0.557352 5 6 0 1.234930 -0.728610 -0.274727 6 6 0 1.235088 0.728399 -0.274683 7 1 0 -2.004052 -1.258166 0.516305 8 1 0 -2.003799 1.258618 0.516179 9 1 0 -1.310529 1.254392 -1.158930 10 1 0 0.344913 2.522681 0.461160 11 1 0 -0.000613 1.045147 1.444416 12 1 0 -0.000712 -1.045189 1.444443 13 1 0 0.344449 -2.522749 0.461096 14 1 0 1.803626 -1.205778 -1.074643 15 1 0 1.803949 1.205496 -1.074524 16 1 0 -1.310817 -1.254245 -1.158819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.379505 0.000000 3 C 3.089610 1.335226 0.000000 4 C 2.908622 3.089628 2.379519 0.000000 5 C 2.458223 3.166135 2.842380 1.343494 0.000000 6 C 1.343494 2.842383 3.166186 2.458224 1.457009 7 H 3.671312 2.128641 1.081959 2.481646 3.375969 8 H 2.481592 1.081960 2.128641 3.671387 3.881233 9 H 2.480919 1.082633 2.126427 3.667617 3.345664 10 H 1.079979 2.797505 3.816126 3.980154 3.450297 11 H 1.084176 2.399841 2.924057 2.693586 2.761926 12 H 2.693596 2.924171 2.399898 1.084175 2.140696 13 H 3.980148 3.816114 2.797486 1.079979 2.133853 14 H 3.393904 3.967596 3.538720 2.122530 1.091316 15 H 2.122529 3.538765 3.967717 3.393913 2.168922 16 H 3.667652 2.126427 1.082633 2.480881 2.745676 6 7 8 9 10 6 C 0.000000 7 H 3.881254 0.000000 8 H 3.375941 2.516784 0.000000 9 H 2.745673 3.098441 1.812907 0.000000 10 H 2.133852 4.451458 2.667832 2.640783 0.000000 11 H 2.140698 3.190675 2.218095 2.921827 1.808118 12 H 2.761922 2.218145 3.190855 3.712309 3.716988 13 H 3.450300 2.667897 4.451521 4.430601 5.045430 14 H 2.168920 4.127017 4.806292 3.969572 4.288116 15 H 1.091315 4.806375 4.126997 3.116005 2.494411 16 H 3.345774 1.812907 3.098439 2.508638 4.430683 11 12 13 14 15 11 H 0.000000 12 H 2.090336 0.000000 13 H 3.716970 1.808118 0.000000 14 H 3.829830 3.102776 2.494414 0.000000 15 H 3.102776 3.829827 4.288132 2.411274 0.000000 16 H 3.712233 2.921823 2.640669 3.115957 3.969786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242270 3.5141289 2.2846127 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2895622954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.942835394546E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.014532304 0.005833249 0.006196671 2 6 -0.016671189 -0.000668556 -0.006452925 3 6 -0.016670114 0.000671533 -0.006452230 4 6 0.014529848 -0.005835762 0.006195003 5 6 0.001286509 -0.001149633 0.000186603 6 6 0.001285228 0.001149396 0.000184907 7 1 -0.000655265 -0.000057401 -0.000302776 8 1 -0.000655113 0.000057549 -0.000302766 9 1 -0.000598096 0.000048156 -0.000151042 10 1 0.001890099 0.000574582 0.000882506 11 1 0.000196841 0.000412686 -0.000133421 12 1 0.000196444 -0.000412678 -0.000133586 13 1 0.001889994 -0.000574957 0.000882340 14 1 0.000020426 0.000172508 -0.000223960 15 1 0.000019927 -0.000172602 -0.000224430 16 1 -0.000597844 -0.000048071 -0.000150895 ------------------------------------------------------------------- Cartesian Forces: Max 0.016671189 RMS 0.005051741 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 = 0.003253099 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82841 # 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 0.485442 1.460443 0.564008 2 6 0 -1.624638 0.666994 -0.305473 3 6 0 -1.624782 -0.666700 -0.305410 4 6 0 0.485199 -1.460544 0.563984 5 6 0 1.236387 -0.729773 -0.274499 6 6 0 1.236543 0.729563 -0.274457 7 1 0 -2.013300 -1.258974 0.512227 8 1 0 -2.013045 1.259428 0.512102 9 1 0 -1.318833 1.255115 -1.161270 10 1 0 0.369984 2.530196 0.472596 11 1 0 0.002281 1.050629 1.443436 12 1 0 0.002176 -1.050672 1.443460 13 1 0 0.369518 -2.530269 0.472530 14 1 0 1.804144 -1.203627 -1.077418 15 1 0 1.804461 1.203344 -1.077305 16 1 0 -1.319118 -1.254967 -1.161158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416195 0.000000 3 C 3.119883 1.333694 0.000000 4 C 2.920987 3.119901 2.416206 0.000000 5 C 2.462532 3.183925 2.862031 1.342148 0.000000 6 C 1.342149 2.862033 3.183974 2.462533 1.459336 7 H 3.693457 2.128155 1.081789 2.507151 3.385182 8 H 2.507098 1.081789 2.128155 3.693529 3.890305 9 H 2.504826 1.082493 2.125905 3.688608 3.354891 10 H 1.079842 2.838209 3.847665 3.993448 3.454881 11 H 1.083875 2.419240 2.941941 2.704188 2.764806 12 H 2.704196 2.942052 2.419292 1.083875 2.139541 13 H 3.993443 3.847653 2.838188 1.079841 2.133377 14 H 3.395662 3.981415 3.555533 2.121278 1.091587 15 H 2.121278 3.555575 3.981531 3.395670 2.168904 16 H 3.688643 2.125905 1.082493 2.504782 2.755467 6 7 8 9 10 6 C 0.000000 7 H 3.890326 0.000000 8 H 3.385152 2.518402 0.000000 9 H 2.755465 3.098955 1.811663 0.000000 10 H 2.133376 4.476541 2.700970 2.673472 0.000000 11 H 2.139543 3.203745 2.229914 2.927738 1.807443 12 H 2.764803 2.229962 3.203921 3.721067 3.728334 13 H 3.454884 2.701035 4.476603 4.455217 5.060465 14 H 2.168903 4.135567 4.812914 3.975604 4.289614 15 H 1.091587 4.812995 4.135542 3.124851 2.494084 16 H 3.354997 1.811663 3.098954 2.510081 4.455297 11 12 13 14 15 11 H 0.000000 12 H 2.101301 0.000000 13 H 3.728318 1.807444 0.000000 14 H 3.831851 3.102468 2.494086 0.000000 15 H 3.102468 3.831849 4.289628 2.406971 0.000000 16 H 3.720991 2.927728 2.673354 3.124806 3.975810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977914 3.4584610 2.2575393 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9564100947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.916180012487E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.66D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013215695 0.005125122 0.005589143 2 6 -0.015317078 -0.000456082 -0.005876596 3 6 -0.015316323 0.000458827 -0.005876058 4 6 0.013213656 -0.005127441 0.005587801 5 6 0.001323105 -0.000843578 0.000195538 6 6 0.001322000 0.000843361 0.000194111 7 1 -0.000731810 -0.000046611 -0.000320601 8 1 -0.000731698 0.000046771 -0.000320605 9 1 -0.000659911 0.000037393 -0.000185523 10 1 0.001846358 0.000511349 0.000827112 11 1 0.000275536 0.000430650 -0.000050748 12 1 0.000275201 -0.000430666 -0.000050887 13 1 0.001846248 -0.000511714 0.000826954 14 1 0.000049581 0.000153717 -0.000176926 15 1 0.000049157 -0.000153800 -0.000177317 16 1 -0.000659716 -0.000037297 -0.000185399 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317078 RMS 0.004608711 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727636 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 = 2.08969 # 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 0.500980 1.466329 0.570521 2 6 0 -1.642716 0.666410 -0.312368 3 6 0 -1.642859 -0.666112 -0.312305 4 6 0 0.500734 -1.466432 0.570495 5 6 0 1.238024 -0.730697 -0.274241 6 6 0 1.238179 0.730486 -0.274201 7 1 0 -2.024199 -1.259665 0.507577 8 1 0 -2.023942 1.260122 0.507451 9 1 0 -1.328541 1.255717 -1.164153 10 1 0 0.396335 2.537517 0.484153 11 1 0 0.006420 1.056753 1.443327 12 1 0 0.006311 -1.056796 1.443350 13 1 0 0.395867 -2.537595 0.484084 14 1 0 1.805047 -1.201535 -1.079824 15 1 0 1.805358 1.201250 -1.079717 16 1 0 -1.328824 -1.255568 -1.164039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.452508 0.000000 3 C 3.150037 1.332522 0.000000 4 C 2.932761 3.150054 2.452517 0.000000 5 C 2.466532 3.201878 2.881859 1.341075 0.000000 6 C 1.341075 2.881861 3.201925 2.466533 1.461184 7 H 3.716387 2.127816 1.081633 2.534166 3.396049 8 H 2.534113 1.081634 2.127817 3.716458 3.900619 9 H 2.529939 1.082371 2.125528 3.710168 3.365270 10 H 1.079747 2.879795 3.880193 4.006241 3.459021 11 H 1.083574 2.440182 2.961525 2.715262 2.768009 12 H 2.715269 2.961634 2.440230 1.083574 2.138592 13 H 4.006236 3.880181 2.879772 1.079747 2.132877 14 H 3.397312 3.995657 3.572649 2.120131 1.091864 15 H 2.120130 3.572687 3.995769 3.397318 2.168658 16 H 3.710202 2.125528 1.082371 2.529891 2.766936 6 7 8 9 10 6 C 0.000000 7 H 3.900640 0.000000 8 H 3.396017 2.519787 0.000000 9 H 2.766935 3.099318 1.810487 0.000000 10 H 2.132877 4.503124 2.736790 2.708342 0.000000 11 H 2.138594 3.219446 2.244904 2.936096 1.806851 12 H 2.768006 2.244949 3.219618 3.732106 3.740490 13 H 3.459023 2.736856 4.503186 4.481014 5.075113 14 H 2.168657 4.145642 4.820825 3.983035 4.290804 15 H 1.091864 4.820904 4.145613 3.135509 2.493320 16 H 3.365372 1.810487 3.099317 2.511285 4.481094 11 12 13 14 15 11 H 0.000000 12 H 2.113549 0.000000 13 H 3.740476 1.806852 0.000000 14 H 3.834217 3.102065 2.493322 0.000000 15 H 3.102065 3.834215 4.290816 2.402785 0.000000 16 H 3.732032 2.936081 2.708221 3.135467 3.983235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725572 3.4029763 2.2306028 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6197974397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.891787477912E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-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 0.011911431 0.004431488 0.004979862 2 6 -0.013943933 -0.000312481 -0.005295416 3 6 -0.013943412 0.000314990 -0.005294996 4 6 0.011909752 -0.004433605 0.004978786 5 6 0.001340937 -0.000615051 0.000217755 6 6 0.001339992 0.000614843 0.000216575 7 1 -0.000766559 -0.000037018 -0.000322052 8 1 -0.000766472 0.000037182 -0.000322061 9 1 -0.000681591 0.000028434 -0.000202810 10 1 0.001749967 0.000440142 0.000754398 11 1 0.000323818 0.000426183 0.000009372 12 1 0.000323533 -0.000426215 0.000009251 13 1 0.001749867 -0.000440488 0.000754260 14 1 0.000067231 0.000135995 -0.000139947 15 1 0.000066875 -0.000136067 -0.000140270 16 1 -0.000681438 -0.000028333 -0.000202705 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943933 RMS 0.004165545 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 = 0.002442613 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 = 2.35099 # 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 0.516366 1.471903 0.576906 2 6 0 -1.660813 0.665954 -0.319195 3 6 0 -1.660955 -0.665654 -0.319131 4 6 0 0.516118 -1.472009 0.576878 5 6 0 1.239858 -0.731432 -0.273933 6 6 0 1.240012 0.731221 -0.273894 7 1 0 -2.036522 -1.260250 0.502475 8 1 0 -2.036264 1.260710 0.502349 9 1 0 -1.339385 1.256220 -1.167469 10 1 0 0.423534 2.544522 0.495654 11 1 0 0.011633 1.063328 1.443972 12 1 0 0.011520 -1.063371 1.443993 13 1 0 0.423065 -2.544605 0.495583 14 1 0 1.806253 -1.199497 -1.081946 15 1 0 1.806559 1.199212 -1.081843 16 1 0 -1.339666 -1.256069 -1.167354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.488505 0.000000 3 C 3.180056 1.331608 0.000000 4 C 2.943912 3.180072 2.488511 0.000000 5 C 2.470233 3.220035 2.901911 1.340199 0.000000 6 C 1.340200 2.901913 3.220080 2.470234 1.462653 7 H 3.739978 2.127572 1.081495 2.562489 3.408390 8 H 2.562436 1.081495 2.127572 3.740048 3.912061 9 H 2.556008 1.082266 2.125249 3.732140 3.376634 10 H 1.079690 2.921899 3.913336 4.018419 3.462733 11 H 1.083279 2.462465 2.982526 2.726589 2.771443 12 H 2.726596 2.982632 2.462510 1.083279 2.137819 13 H 4.018415 3.913324 2.921876 1.079690 2.132347 14 H 3.398820 4.010267 3.590043 2.119058 1.092141 15 H 2.119058 3.590078 4.010375 3.398825 2.168237 16 H 3.732174 2.125249 1.082266 2.555956 2.779818 6 7 8 9 10 6 C 0.000000 7 H 3.912081 0.000000 8 H 3.408357 2.520960 0.000000 9 H 2.779818 3.099570 1.809407 0.000000 10 H 2.132347 4.530807 2.774676 2.744738 0.000000 11 H 2.137820 3.237340 2.262630 2.946537 1.806351 12 H 2.771442 2.262674 3.237509 3.745020 3.753131 13 H 3.462735 2.774741 4.530868 4.507576 5.089127 14 H 2.168236 4.157042 4.829860 3.991603 4.291667 15 H 1.092141 4.829937 4.157010 3.147626 2.492211 16 H 3.376733 1.809407 3.099569 2.512288 4.507655 11 12 13 14 15 11 H 0.000000 12 H 2.126699 0.000000 13 H 3.753118 1.806351 0.000000 14 H 3.836834 3.101607 2.492212 0.000000 15 H 3.101607 3.836834 4.291677 2.398709 0.000000 16 H 3.744947 2.946518 2.744614 3.147586 3.991797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486414 3.3477795 2.2038520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2818534357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.869679737827E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010655681 0.003778090 0.004394867 2 6 -0.012604298 -0.000214421 -0.004731307 3 6 -0.012603950 0.000216699 -0.004730975 4 6 0.010654311 -0.003780005 0.004394006 5 6 0.001351328 -0.000446815 0.000243835 6 6 0.001350531 0.000446609 0.000242874 7 1 -0.000770752 -0.000028671 -0.000312262 8 1 -0.000770680 0.000028835 -0.000312273 9 1 -0.000674589 0.000021177 -0.000207240 10 1 0.001616812 0.000367668 0.000672715 11 1 0.000350741 0.000404907 0.000052000 12 1 0.000350497 -0.000404948 0.000051893 13 1 0.001616729 -0.000367988 0.000672601 14 1 0.000076203 0.000119315 -0.000111660 15 1 0.000075905 -0.000119375 -0.000111923 16 1 -0.000674469 -0.000021075 -0.000207151 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604298 RMS 0.003737276 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 = 0.002326910 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61229 # 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 0.531621 1.477151 0.583162 2 6 0 -1.678961 0.665594 -0.325955 3 6 0 -1.679103 -0.665290 -0.325891 4 6 0 0.531371 -1.477260 0.583133 5 6 0 1.241920 -0.732017 -0.273560 6 6 0 1.242073 0.731805 -0.273523 7 1 0 -2.050103 -1.260737 0.497011 8 1 0 -2.049844 1.261200 0.496885 9 1 0 -1.351161 1.256637 -1.171129 10 1 0 0.451176 2.551112 0.506956 11 1 0 0.017821 1.070175 1.445284 12 1 0 0.017704 -1.070219 1.445303 13 1 0 0.450705 -2.551201 0.506883 14 1 0 1.807696 -1.197516 -1.083857 15 1 0 1.807997 1.197230 -1.083759 16 1 0 -1.351439 -1.256485 -1.171012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.524241 0.000000 3 C 3.209943 1.330884 0.000000 4 C 2.954411 3.209959 2.524246 0.000000 5 C 2.473646 3.238458 2.922254 1.339474 0.000000 6 C 1.339474 2.922255 3.238501 2.473646 1.463822 7 H 3.764141 2.127386 1.081372 2.591970 3.422096 8 H 2.591918 1.081372 2.127386 3.764209 3.924565 9 H 2.582833 1.082175 2.125036 3.754405 3.388871 10 H 1.079663 2.964187 3.946767 4.029890 3.466038 11 H 1.082993 2.485970 3.004738 2.737967 2.775020 12 H 2.737972 3.004842 2.486011 1.082992 2.137189 13 H 4.029887 3.946754 2.964162 1.079663 2.131794 14 H 3.400172 4.025217 3.607707 2.118046 1.092416 15 H 2.118046 3.607740 4.025322 3.400176 2.167685 16 H 3.754438 2.125036 1.082176 2.582778 2.793922 6 7 8 9 10 6 C 0.000000 7 H 3.924586 0.000000 8 H 3.422061 2.521937 0.000000 9 H 2.793923 3.099740 1.808438 0.000000 10 H 2.131793 4.559243 2.814085 2.782094 0.000000 11 H 2.137190 3.257098 2.282803 2.958799 1.805943 12 H 2.775019 2.282845 3.257263 3.759490 3.765957 13 H 3.466039 2.814149 4.559304 4.534543 5.102314 14 H 2.167684 4.169623 4.839901 4.001108 4.292208 15 H 1.092416 4.839977 4.169588 3.160924 2.490851 16 H 3.388966 1.808438 3.099739 2.513122 4.534621 11 12 13 14 15 11 H 0.000000 12 H 2.140394 0.000000 13 H 3.765946 1.805943 0.000000 14 H 3.839613 3.101117 2.490852 0.000000 15 H 3.101117 3.839613 4.292216 2.394746 0.000000 16 H 3.759418 2.958775 2.781968 3.160888 4.001296 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261165 3.2929103 2.1773061 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9439606177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.849808827034E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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=7.10D-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=1.55D-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 0.009467163 0.003175829 0.003847036 2 6 -0.011326856 -0.000146737 -0.004196154 3 6 -0.011326633 0.000148793 -0.004195889 4 6 0.009466056 -0.003177547 0.003846349 5 6 0.001359538 -0.000324282 0.000268239 6 6 0.001358874 0.000324074 0.000267470 7 1 -0.000753438 -0.000021597 -0.000295286 8 1 -0.000753378 0.000021756 -0.000295298 9 1 -0.000648192 0.000015449 -0.000202520 10 1 0.001460554 0.000298577 0.000588142 11 1 0.000363139 0.000371751 0.000081703 12 1 0.000362930 -0.000371798 0.000081607 13 1 0.001460491 -0.000298868 0.000588052 14 1 0.000079050 0.000103560 -0.000090397 15 1 0.000078803 -0.000103610 -0.000090609 16 1 -0.000648099 -0.000015350 -0.000202445 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326856 RMS 0.003331914 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 = 0.002320601 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87359 # 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 0.546757 1.482057 0.589290 2 6 0 -1.697199 0.665305 -0.332654 3 6 0 -1.697340 -0.664998 -0.332589 4 6 0 0.546506 -1.482168 0.589261 5 6 0 1.244252 -0.732483 -0.273111 6 6 0 1.244404 0.732272 -0.273075 7 1 0 -2.064822 -1.261135 0.491251 8 1 0 -2.064562 1.261600 0.491125 9 1 0 -1.363711 1.256986 -1.175053 10 1 0 0.478877 2.557214 0.517936 11 1 0 0.024942 1.077124 1.447207 12 1 0 0.024821 -1.077169 1.447225 13 1 0 0.478405 -2.557309 0.517862 14 1 0 1.809326 -1.195600 -1.085623 15 1 0 1.809623 1.195313 -1.085529 16 1 0 -1.363988 -1.256831 -1.174935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.559766 0.000000 3 C 3.239703 1.330303 0.000000 4 C 2.964225 3.239718 2.559769 0.000000 5 C 2.476777 3.257221 2.942967 1.338866 0.000000 6 C 1.338866 2.942968 3.257263 2.476778 1.464755 7 H 3.788807 2.127237 1.081266 2.622498 3.437106 8 H 2.622446 1.081266 2.127237 3.788875 3.938106 9 H 2.610259 1.082098 2.124871 3.776863 3.401905 10 H 1.079659 3.006348 3.980197 4.040578 3.468957 11 H 1.082720 2.510632 3.028023 2.749196 2.778649 12 H 2.749201 3.028124 2.510670 1.082720 2.136674 13 H 4.040575 3.980184 3.006323 1.079659 2.131231 14 H 3.401362 4.040501 3.625646 2.117091 1.092686 15 H 2.117091 3.625676 4.040602 3.401366 2.167041 16 H 3.776896 2.124870 1.082099 2.610201 2.809118 6 7 8 9 10 6 C 0.000000 7 H 3.938127 0.000000 8 H 3.437069 2.522735 0.000000 9 H 2.809119 3.099848 1.807585 0.000000 10 H 2.131231 4.588127 2.854543 2.819918 0.000000 11 H 2.136675 3.278479 2.305245 2.972702 1.805621 12 H 2.778648 2.305285 3.278642 3.775267 3.778688 13 H 3.468958 2.854607 4.588187 4.561600 5.114523 14 H 2.167040 4.183283 4.850874 4.011401 4.292449 15 H 1.092686 4.850948 4.183245 3.175195 2.489329 16 H 3.401998 1.807585 3.099848 2.513817 4.561678 11 12 13 14 15 11 H 0.000000 12 H 2.154293 0.000000 13 H 3.778679 1.805621 0.000000 14 H 3.842465 3.100614 2.489330 0.000000 15 H 3.100614 3.842464 4.292455 2.390913 0.000000 16 H 3.775196 2.972674 2.819790 3.175161 4.011584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050377 3.2383709 2.1509692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6070293775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.832081581297E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-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 0.008355204 0.002628240 0.003342270 2 6 -0.010126573 -0.000099622 -0.003696091 3 6 -0.010126439 0.000101469 -0.003695878 4 6 0.008354320 -0.002629770 0.003341725 5 6 0.001367153 -0.000235573 0.000287622 6 6 0.001366607 0.000235361 0.000287016 7 1 -0.000721430 -0.000015784 -0.000274072 8 1 -0.000721379 0.000015935 -0.000274084 9 1 -0.000609400 0.000011034 -0.000191572 10 1 0.001292494 0.000235853 0.000505013 11 1 0.000365559 0.000330803 0.000101918 12 1 0.000365382 -0.000330855 0.000101833 13 1 0.001292449 -0.000236110 0.000504946 14 1 0.000077791 0.000088635 -0.000074485 15 1 0.000077589 -0.000088676 -0.000074655 16 1 -0.000609329 -0.000010940 -0.000191508 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126573 RMS 0.002953554 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 = 0.002372331 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13489 # 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 0.561778 1.486597 0.595291 2 6 0 -1.715561 0.665071 -0.339291 3 6 0 -1.715703 -0.664760 -0.339226 4 6 0 0.561525 -1.486712 0.595260 5 6 0 1.246902 -0.732856 -0.272579 6 6 0 1.247053 0.732643 -0.272544 7 1 0 -2.080595 -1.261450 0.485246 8 1 0 -2.080333 1.261919 0.485119 9 1 0 -1.376917 1.257276 -1.179177 10 1 0 0.506279 2.562770 0.528495 11 1 0 0.032988 1.084008 1.449710 12 1 0 0.032863 -1.084054 1.449726 13 1 0 0.505806 -2.562870 0.528419 14 1 0 1.811105 -1.193765 -1.087299 15 1 0 1.811398 1.193476 -1.087208 16 1 0 -1.377192 -1.257120 -1.179058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.595116 0.000000 3 C 3.269340 1.329831 0.000000 4 C 2.973309 3.269354 2.595118 0.000000 5 C 2.479630 3.276406 2.964137 1.338352 0.000000 6 C 1.338352 2.964136 3.276447 2.479631 1.465499 7 H 3.813923 2.127109 1.081174 2.653986 3.453396 8 H 2.653935 1.081175 2.127109 3.813989 3.952686 9 H 2.638155 1.082033 2.124739 3.799428 3.415695 10 H 1.079671 3.048097 4.013365 4.050409 3.471512 11 H 1.082464 2.536427 3.052279 2.760079 2.782240 12 H 2.760083 3.052378 2.536462 1.082464 2.136250 13 H 4.050407 4.013353 3.048071 1.079671 2.130675 14 H 3.402392 4.056127 3.643876 2.116194 1.092946 15 H 2.116193 3.643904 4.056225 3.402395 2.166341 16 H 3.799461 2.124739 1.082033 2.638095 2.825319 6 7 8 9 10 6 C 0.000000 7 H 3.952707 0.000000 8 H 3.453358 2.523369 0.000000 9 H 2.825321 3.099911 1.806847 0.000000 10 H 2.130675 4.617190 2.895627 2.857776 0.000000 11 H 2.136251 3.301302 2.329853 2.988127 1.805375 12 H 2.782240 2.329892 3.301462 3.792155 3.791058 13 H 3.471512 2.895691 4.617251 4.588469 5.125641 14 H 2.166340 4.197953 4.862733 4.022378 4.292426 15 H 1.092946 4.862806 4.197912 3.190279 2.487730 16 H 3.415785 1.806848 3.099911 2.514396 4.588547 11 12 13 14 15 11 H 0.000000 12 H 2.168062 0.000000 13 H 3.791050 1.805375 0.000000 14 H 3.845304 3.100109 2.487730 0.000000 15 H 3.100110 3.845304 4.292431 2.387241 0.000000 16 H 3.792085 2.988095 2.857647 3.190247 4.022557 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854594 3.1841457 2.1248401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2717023854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.816375436764E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=6.52D-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 0.007324203 0.002135555 0.002882762 2 6 -0.009010448 -0.000066685 -0.003233924 3 6 -0.009010378 0.000068336 -0.003233749 4 6 0.007323511 -0.002136907 0.002882333 5 6 0.001373281 -0.000171508 0.000300005 6 6 0.001372842 0.000171289 0.000299537 7 1 -0.000679718 -0.000011155 -0.000250680 8 1 -0.000679676 0.000011297 -0.000250691 9 1 -0.000563303 0.000007696 -0.000176627 10 1 0.001121816 0.000181190 0.000426407 11 1 0.000360731 0.000285421 0.000114962 12 1 0.000360585 -0.000285475 0.000114890 13 1 0.001121787 -0.000181413 0.000426359 14 1 0.000074090 0.000074507 -0.000062439 15 1 0.000073928 -0.000074539 -0.000062571 16 1 -0.000563250 -0.000007608 -0.000176574 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010448 RMS 0.002604100 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 = 0.002440607 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39619 # 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 0.576679 1.490744 0.601163 2 6 0 -1.734083 0.664879 -0.345866 3 6 0 -1.734224 -0.664566 -0.345801 4 6 0 0.576425 -1.490861 0.601132 5 6 0 1.249925 -0.733152 -0.271960 6 6 0 1.250075 0.732940 -0.271925 7 1 0 -2.097356 -1.261691 0.479032 8 1 0 -2.097094 1.262163 0.478905 9 1 0 -1.390685 1.257520 -1.183440 10 1 0 0.533050 2.567740 0.538552 11 1 0 0.041966 1.090659 1.452769 12 1 0 0.041838 -1.090706 1.452784 13 1 0 0.532577 -2.567845 0.538475 14 1 0 1.813014 -1.192030 -1.088926 15 1 0 1.813304 1.191741 -1.088839 16 1 0 -1.390959 -1.257361 -1.183320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.630311 0.000000 3 C 3.298844 1.329445 0.000000 4 C 2.981606 3.298859 2.630312 0.000000 5 C 2.482201 3.296098 2.985851 1.337914 0.000000 6 C 1.337914 2.985850 3.296138 2.482201 1.466092 7 H 3.839437 2.126993 1.081098 2.686360 3.470970 8 H 2.686309 1.081098 2.126993 3.839503 3.968327 9 H 2.666406 1.081977 2.124635 3.822017 3.430218 10 H 1.079695 3.089169 4.046036 4.059315 3.473719 11 H 1.082228 2.563343 3.077421 2.770411 2.785703 12 H 2.770415 3.077518 2.563377 1.082228 2.135898 13 H 4.059313 4.046024 3.089143 1.079695 2.130138 14 H 3.403264 4.072119 3.662425 2.115361 1.093194 15 H 2.115360 3.662450 4.072215 3.403267 2.165618 16 H 3.822050 2.124634 1.081977 2.666343 2.842471 6 7 8 9 10 6 C 0.000000 7 H 3.968348 0.000000 8 H 3.470931 2.523855 0.000000 9 H 2.842474 3.099939 1.806219 0.000000 10 H 2.130138 4.646194 2.936962 2.895287 0.000000 11 H 2.135898 3.325420 2.356566 3.004985 1.805194 12 H 2.785703 2.356604 3.325577 3.809982 3.802806 13 H 3.473720 2.937026 4.646254 4.614905 5.135584 14 H 2.165618 4.213591 4.875460 4.033970 4.292186 15 H 1.093194 4.875532 4.213548 3.206059 2.486125 16 H 3.430306 1.806219 3.099939 2.514881 4.614981 11 12 13 14 15 11 H 0.000000 12 H 2.181365 0.000000 13 H 3.802799 1.805194 0.000000 14 H 3.848051 3.099616 2.486126 0.000000 15 H 3.099616 3.848051 4.292191 2.383772 0.000000 16 H 3.809913 3.004950 2.895157 3.206030 4.034146 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674424 3.1302169 2.0989189 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9384999113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.802548977231E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.30D-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=2.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006376010 0.001697062 0.002468699 2 6 -0.007980837 -0.000043666 -0.002810554 3 6 -0.007980810 0.000045133 -0.002810410 4 6 0.006375477 -0.001698249 0.002468362 5 6 0.001375574 -0.000125188 0.000304342 6 6 0.001375224 0.000124964 0.000303985 7 1 -0.000631970 -0.000007584 -0.000226527 8 1 -0.000631934 0.000007716 -0.000226537 9 1 -0.000513560 0.000005207 -0.000159372 10 1 0.000955851 0.000135240 0.000354521 11 1 0.000350166 0.000238382 0.000122246 12 1 0.000350046 -0.000238437 0.000122183 13 1 0.000955833 -0.000135428 0.000354487 14 1 0.000069290 0.000061222 -0.000052996 15 1 0.000069160 -0.000061248 -0.000053099 16 1 -0.000513521 -0.000005126 -0.000159329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980837 RMS 0.002284214 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 = 0.002496040 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 = 3.65749 # 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 0.591444 1.494463 0.606903 2 6 0 -1.752792 0.664722 -0.352374 3 6 0 -1.752933 -0.664405 -0.352308 4 6 0 0.591188 -1.494583 0.606871 5 6 0 1.253380 -0.733389 -0.271253 6 6 0 1.253529 0.733175 -0.271220 7 1 0 -2.115057 -1.261867 0.472641 8 1 0 -2.114793 1.262343 0.472514 9 1 0 -1.404938 1.257726 -1.187788 10 1 0 0.558891 2.572093 0.548051 11 1 0 0.051881 1.096908 1.456360 12 1 0 0.051750 -1.096957 1.456373 13 1 0 0.558418 -2.572203 0.547973 14 1 0 1.815052 -1.190424 -1.090533 15 1 0 1.815338 1.190135 -1.090448 16 1 0 -1.405211 -1.257565 -1.187667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.665356 0.000000 3 C 3.328198 1.329127 0.000000 4 C 2.989046 3.328212 2.665356 0.000000 5 C 2.484480 3.316377 3.008196 1.337541 0.000000 6 C 1.337541 3.008195 3.316416 2.484480 1.466564 7 H 3.865298 2.126883 1.081035 2.719547 3.489847 8 H 2.719496 1.081035 2.126884 3.865363 3.985062 9 H 2.694903 1.081930 2.124551 3.844545 3.445464 10 H 1.079726 3.129330 4.078002 4.067229 3.475598 11 H 1.082015 2.591360 3.103363 2.779984 2.788948 12 H 2.779987 3.103458 2.591391 1.082015 2.135601 13 H 4.067228 4.077990 3.129304 1.079726 2.129635 14 H 3.403987 4.088515 3.681330 2.114600 1.093424 15 H 2.114600 3.681353 4.088609 3.403989 2.164906 16 H 3.844577 2.124551 1.081930 2.694838 2.860538 6 7 8 9 10 6 C 0.000000 7 H 3.985084 0.000000 8 H 3.489807 2.524210 0.000000 9 H 2.860541 3.099943 1.805691 0.000000 10 H 2.129635 4.674926 2.978211 2.932119 0.000000 11 H 2.135601 3.350693 2.385330 3.023195 1.805064 12 H 2.788948 2.385367 3.350848 3.828584 3.813681 13 H 3.475598 2.978275 4.674986 4.640689 5.144296 14 H 2.164906 4.230174 4.889056 4.046138 4.291786 15 H 1.093424 4.889127 4.230130 3.222456 2.484582 16 H 3.445551 1.805692 3.099943 2.515291 4.640765 11 12 13 14 15 11 H 0.000000 12 H 2.193865 0.000000 13 H 3.813676 1.805064 0.000000 14 H 3.850627 3.099146 2.484582 0.000000 15 H 3.099146 3.850627 4.291790 2.380559 0.000000 16 H 3.828517 3.023157 2.931989 3.222428 4.046310 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510552 3.0765762 2.0732107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6079178361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.790449402917E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=8.92D-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 0.005511195 0.001312087 0.002099119 2 6 -0.007037418 -0.000027655 -0.002425810 3 6 -0.007037418 0.000028954 -0.002425687 4 6 0.005510796 -0.001313121 0.002098858 5 6 0.001370943 -0.000091533 0.000300363 6 6 0.001370669 0.000091308 0.000300096 7 1 -0.000580934 -0.000004913 -0.000202590 8 1 -0.000580904 0.000005033 -0.000202599 9 1 -0.000462780 0.000003367 -0.000141072 10 1 0.000800260 0.000097875 0.000290804 11 1 0.000334683 0.000192041 0.000124574 12 1 0.000334586 -0.000192097 0.000124521 13 1 0.000800253 -0.000098033 0.000290782 14 1 0.000064463 0.000048907 -0.000045122 15 1 0.000064360 -0.000048927 -0.000045201 16 1 -0.000462753 -0.000003293 -0.000141037 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037418 RMS 0.001993822 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 = 0.002520447 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 = 3.91879 # 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 0.606049 1.497718 0.612504 2 6 0 -1.771708 0.664593 -0.358805 3 6 0 -1.771850 -0.664272 -0.358739 4 6 0 0.605793 -1.497840 0.612471 5 6 0 1.257321 -0.733576 -0.270464 6 6 0 1.257470 0.733362 -0.270431 7 1 0 -2.133651 -1.261987 0.466103 8 1 0 -2.133387 1.262467 0.465975 9 1 0 -1.419608 1.257902 -1.192169 10 1 0 0.583549 2.575813 0.556966 11 1 0 0.062711 1.102592 1.460445 12 1 0 0.062577 -1.102642 1.460457 13 1 0 0.583075 -2.575929 0.556888 14 1 0 1.817242 -1.188976 -1.092129 15 1 0 1.817525 1.188686 -1.092046 16 1 0 -1.419881 -1.257739 -1.192046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700235 0.000000 3 C 3.357367 1.328864 0.000000 4 C 2.995558 3.357381 2.700235 0.000000 5 C 2.486455 3.337319 3.031249 1.337222 0.000000 6 C 1.337222 3.031247 3.337357 2.486455 1.466937 7 H 3.891447 2.126778 1.080984 2.753472 3.510049 8 H 2.753421 1.080985 2.126778 3.891512 4.002927 9 H 2.723535 1.081890 2.124484 3.866922 3.461426 10 H 1.079760 3.168381 4.109084 4.074092 3.477163 11 H 1.081825 2.620422 3.129992 2.788592 2.791890 12 H 2.788594 3.130085 2.620451 1.081825 2.135347 13 H 4.074091 4.109072 3.168355 1.079760 2.129174 14 H 3.404568 4.105368 3.700643 2.113922 1.093634 15 H 2.113922 3.700664 4.105460 3.404570 2.164236 16 H 3.866954 2.124484 1.081890 2.723470 2.879491 6 7 8 9 10 6 C 0.000000 7 H 4.002949 0.000000 8 H 3.510008 2.524453 0.000000 9 H 2.879494 3.099929 1.805255 0.000000 10 H 2.129174 4.703206 3.019089 2.967997 0.000000 11 H 2.135348 3.376975 2.416066 3.042656 1.804973 12 H 2.791890 2.416102 3.377127 3.847787 3.823446 13 H 3.477164 3.019153 4.703266 4.665640 5.151742 14 H 2.164235 4.247703 4.903543 4.058869 4.291288 15 H 1.093634 4.903613 4.247656 3.239421 2.483156 16 H 3.461511 1.805255 3.099929 2.515640 4.665715 11 12 13 14 15 11 H 0.000000 12 H 2.205234 0.000000 13 H 3.823442 1.804973 0.000000 14 H 3.852959 3.098709 2.483156 0.000000 15 H 3.098709 3.852960 4.291291 2.377662 0.000000 16 H 3.847720 3.042615 2.967866 3.239394 4.059038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363698 3.0232345 2.0477273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2804822150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.779918281821E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=4.63D-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=2.96D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004729525 0.000980233 0.001772256 2 6 -0.006178351 -0.000016620 -0.002078901 3 6 -0.006178369 0.000017765 -0.002078796 4 6 0.004729235 -0.000981126 0.001772055 5 6 0.001356295 -0.000066893 0.000288610 6 6 0.001356080 0.000066666 0.000288410 7 1 -0.000528738 -0.000002968 -0.000179558 8 1 -0.000528713 0.000003078 -0.000179567 9 1 -0.000412802 0.000002007 -0.000122659 10 1 0.000659168 0.000068413 0.000236030 11 1 0.000314840 0.000148406 0.000122469 12 1 0.000314765 -0.000148461 0.000122425 13 1 0.000659166 -0.000068542 0.000236015 14 1 0.000060382 0.000037743 -0.000038049 15 1 0.000060303 -0.000037759 -0.000038109 16 1 -0.000412785 -0.000001941 -0.000122630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178369 RMS 0.001732352 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 = 0.002507802 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18008 # 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 0.620465 1.500474 0.617957 2 6 0 -1.790845 0.664485 -0.365145 3 6 0 -1.790986 -0.664161 -0.365079 4 6 0 0.620208 -1.500599 0.617924 5 6 0 1.261800 -0.733724 -0.269598 6 6 0 1.261948 0.733509 -0.269566 7 1 0 -2.153098 -1.262059 0.459443 8 1 0 -2.152833 1.262543 0.459315 9 1 0 -1.434631 1.258053 -1.196531 10 1 0 0.606829 2.578896 0.565302 11 1 0 0.074398 1.107560 1.464962 12 1 0 0.074261 -1.107612 1.464972 13 1 0 0.606355 -2.579016 0.565223 14 1 0 1.819635 -1.187714 -1.093703 15 1 0 1.819915 1.187424 -1.093623 16 1 0 -1.434903 -1.257887 -1.196407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734919 0.000000 3 C 3.386310 1.328646 0.000000 4 C 3.001073 3.386324 2.734918 0.000000 5 C 2.488112 3.358981 3.055071 1.336949 0.000000 6 C 1.336949 3.055068 3.359019 2.488112 1.467232 7 H 3.917827 2.126674 1.080945 2.788054 3.531595 8 H 2.788003 1.080946 2.126675 3.917890 4.021953 9 H 2.752191 1.081856 2.124431 3.889058 3.478091 10 H 1.079793 3.206172 4.139147 4.079856 3.478433 11 H 1.081660 2.650422 3.157167 2.796047 2.794450 12 H 2.796049 3.157258 2.650449 1.081660 2.135129 13 H 4.079855 4.139136 3.206146 1.079793 2.128765 14 H 3.405018 4.122742 3.720428 2.113336 1.093818 15 H 2.113336 3.720448 4.122833 3.405019 2.163635 16 H 3.889089 2.124431 1.081856 2.752124 2.899298 6 7 8 9 10 6 C 0.000000 7 H 4.021975 0.000000 8 H 3.531553 2.524602 0.000000 9 H 2.899302 3.099904 1.804898 0.000000 10 H 2.128765 4.730892 3.059371 3.002705 0.000000 11 H 2.135129 3.404101 2.448653 3.063227 1.804911 12 H 2.794450 2.448688 3.404252 3.867393 3.831890 13 H 3.478433 3.059435 4.730952 4.689616 5.157913 14 H 2.163635 4.266193 4.918956 4.072174 4.290752 15 H 1.093818 4.919026 4.266144 3.256939 2.481895 16 H 3.478175 1.804899 3.099904 2.515940 4.689691 11 12 13 14 15 11 H 0.000000 12 H 2.215173 0.000000 13 H 3.831887 1.804911 0.000000 14 H 3.854985 3.098317 2.481896 0.000000 15 H 3.098317 3.854985 4.290754 2.375138 0.000000 16 H 3.867327 3.063185 3.002575 3.256915 4.072341 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234515 2.9702270 2.0224863 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9567613025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.770796388683E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.004030059 0.000701136 0.001485675 2 6 -0.005400934 -0.000009094 -0.001768644 3 6 -0.005400966 0.000010098 -0.001768556 4 6 0.004029858 -0.000701903 0.001485523 5 6 0.001329135 -0.000048683 0.000270436 6 6 0.001328972 0.000048459 0.000270290 7 1 -0.000477055 -0.000001585 -0.000157930 8 1 -0.000477035 0.000001684 -0.000157938 9 1 -0.000364882 0.000000993 -0.000104798 10 1 0.000535182 0.000045825 0.000190274 11 1 0.000291223 0.000109140 0.000116421 12 1 0.000291168 -0.000109193 0.000116387 13 1 0.000535184 -0.000045929 0.000190265 14 1 0.000057510 0.000027926 -0.000031292 15 1 0.000057450 -0.000027940 -0.000031336 16 1 -0.000364870 -0.000000935 -0.000104775 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400966 RMS 0.001498840 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 = 0.002463253 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 = 4.44137 # 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 0.634656 1.502708 0.623249 2 6 0 -1.810202 0.664395 -0.371375 3 6 0 -1.810344 -0.664067 -0.371308 4 6 0 0.634398 -1.502836 0.623215 5 6 0 1.266856 -0.733840 -0.268666 6 6 0 1.267004 0.733624 -0.268634 7 1 0 -2.173357 -1.262093 0.452687 8 1 0 -2.173091 1.262581 0.452559 9 1 0 -1.449941 1.258184 -1.200820 10 1 0 0.628611 2.581350 0.573091 11 1 0 0.086833 1.111693 1.469821 12 1 0 0.086694 -1.111747 1.469829 13 1 0 0.628136 -2.581474 0.573012 14 1 0 1.822310 -1.186665 -1.095224 15 1 0 1.822588 1.186374 -1.095146 16 1 0 -1.450213 -1.258016 -1.200695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769363 0.000000 3 C 3.414979 1.328463 0.000000 4 C 3.005543 3.414992 2.769363 0.000000 5 C 2.489444 3.381405 3.079702 1.336716 0.000000 6 C 1.336716 3.079699 3.381442 2.489445 1.467463 7 H 3.944382 2.126574 1.080917 2.823212 3.554500 8 H 2.823161 1.080917 2.126574 3.944445 4.042165 9 H 2.780748 1.081828 2.124389 3.910857 3.495434 10 H 1.079825 3.242613 4.168108 4.084497 3.479424 11 H 1.081520 2.681197 3.184707 2.802200 2.796565 12 H 2.802202 3.184797 2.681223 1.081520 2.134938 13 H 4.084496 4.168097 3.242588 1.079825 2.128412 14 H 3.405348 4.140716 3.740767 2.112849 1.093974 15 H 2.112849 3.740785 4.140805 3.405349 2.163129 16 H 3.910888 2.124389 1.081828 2.780681 2.919915 6 7 8 9 10 6 C 0.000000 7 H 4.042186 0.000000 8 H 3.554457 2.524674 0.000000 9 H 2.919918 3.099873 1.804612 0.000000 10 H 2.128412 4.757896 3.098905 3.036100 0.000000 11 H 2.134938 3.431892 2.482911 3.084713 1.804865 12 H 2.796565 2.482945 3.432041 3.887183 3.838851 13 H 3.479424 3.098970 4.757956 4.712522 5.162824 14 H 2.163128 4.285683 4.935349 4.086082 4.290236 15 H 1.093974 4.935418 4.285633 3.275023 2.480838 16 H 3.495516 1.804613 3.099873 2.516200 4.712596 11 12 13 14 15 11 H 0.000000 12 H 2.223440 0.000000 13 H 3.838849 1.804865 0.000000 14 H 3.856654 3.097979 2.480838 0.000000 15 H 3.097979 3.856654 4.290238 2.373038 0.000000 16 H 3.887118 3.084668 3.035970 3.275000 4.086246 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123446 2.9176158 1.9975079 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6373345628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.762927992452E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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=4.70D-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=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 0.003410941 0.000473967 0.001236330 2 6 -0.004701894 -0.000004009 -0.001493558 3 6 -0.004701927 0.000004885 -0.001493481 4 6 0.003410812 -0.000474621 0.001236218 5 6 0.001288115 -0.000035115 0.000247916 6 6 0.001287994 0.000034895 0.000247812 7 1 -0.000427208 -0.000000612 -0.000138056 8 1 -0.000427192 0.000000702 -0.000138064 9 1 -0.000319812 0.000000219 -0.000087919 10 1 0.000429435 0.000028962 0.000152960 11 1 0.000264613 0.000075505 0.000107076 12 1 0.000264572 -0.000075554 0.000107049 13 1 0.000429440 -0.000029046 0.000152953 14 1 0.000055980 0.000019621 -0.000024653 15 1 0.000055935 -0.000019633 -0.000024685 16 1 -0.000319806 -0.000000167 -0.000087900 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701927 RMS 0.001291950 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 = 0.002400175 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 = 4.70265 # 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 0.648585 1.504413 0.628361 2 6 0 -1.829773 0.664320 -0.377473 3 6 0 -1.829915 -0.663989 -0.377406 4 6 0 0.648328 -1.504544 0.628326 5 6 0 1.272517 -0.733930 -0.267676 6 6 0 1.272664 0.733713 -0.267645 7 1 0 -2.194396 -1.262096 0.445856 8 1 0 -2.194129 1.262588 0.445728 9 1 0 -1.465463 1.258299 -1.204981 10 1 0 0.648856 2.583200 0.580385 11 1 0 0.099861 1.114915 1.474899 12 1 0 0.099720 -1.114972 1.474907 13 1 0 0.648381 -2.583328 0.580306 14 1 0 1.825372 -1.185841 -1.096640 15 1 0 1.825648 1.185549 -1.096563 16 1 0 -1.465734 -1.258128 -1.204855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.803519 0.000000 3 C 3.443327 1.328309 0.000000 4 C 3.008957 3.443340 2.803518 0.000000 5 C 2.490453 3.404609 3.105159 1.336517 0.000000 6 C 1.336517 3.105156 3.404646 2.490453 1.467643 7 H 3.971073 2.126476 1.080898 2.858873 3.578767 8 H 2.858821 1.080898 2.126476 3.971136 4.063578 9 H 2.809077 1.081805 2.124357 3.932229 3.513410 10 H 1.079852 3.277681 4.195938 4.088025 3.480160 11 H 1.081404 2.712528 3.212409 2.806968 2.798200 12 H 2.806969 3.212497 2.712552 1.081404 2.134770 13 H 4.088024 4.195928 3.277656 1.079852 2.128119 14 H 3.405572 4.159373 3.761748 2.112466 1.094099 15 H 2.112466 3.761765 4.159461 3.405573 2.162731 16 H 3.932260 2.124357 1.081805 2.809009 2.941277 6 7 8 9 10 6 C 0.000000 7 H 4.063600 0.000000 8 H 3.578724 2.524684 0.000000 9 H 2.941280 3.099838 1.804387 0.000000 10 H 2.128119 4.784190 3.137628 3.068100 0.000000 11 H 2.134770 3.460162 2.518609 3.106856 1.804829 12 H 2.798200 2.518642 3.460310 3.906918 3.844242 13 H 3.480160 3.137693 4.784250 4.734309 5.166528 14 H 2.162731 4.306233 4.952786 4.100628 4.289787 15 H 1.094099 4.952856 4.306182 3.293700 2.480005 16 H 3.513491 1.804387 3.099838 2.516427 4.734382 11 12 13 14 15 11 H 0.000000 12 H 2.229888 0.000000 13 H 3.844239 1.804829 0.000000 14 H 3.857938 3.097701 2.480005 0.000000 15 H 3.097701 3.857938 4.289788 2.371390 0.000000 16 H 3.906854 3.106810 3.067970 3.293678 4.100791 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030560 2.8654859 1.9728085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3227257138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.756164597645E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-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 0.002869121 0.000296841 0.001020697 2 6 -0.004077447 -0.000000580 -0.001251839 3 6 -0.004077481 0.000001342 -0.001251772 4 6 0.002869046 -0.000297394 0.001020615 5 6 0.001233334 -0.000024943 0.000223539 6 6 0.001233247 0.000024732 0.000223467 7 1 -0.000380209 0.000000078 -0.000120177 8 1 -0.000380196 0.000000001 -0.000120184 9 1 -0.000278031 -0.000000402 -0.000072255 10 1 0.000341701 0.000016735 0.000122975 11 1 0.000236013 0.000048261 0.000095291 12 1 0.000235987 -0.000048306 0.000095271 13 1 0.000341706 -0.000016801 0.000122971 14 1 0.000055634 0.000012919 -0.000018168 15 1 0.000055603 -0.000012929 -0.000018190 16 1 -0.000278028 0.000000447 -0.000072239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077481 RMS 0.001109999 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96394 # 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 0.662222 1.505610 0.633269 2 6 0 -1.849544 0.664257 -0.383415 3 6 0 -1.849685 -0.663922 -0.383348 4 6 0 0.661964 -1.505743 0.633234 5 6 0 1.278794 -0.734000 -0.266634 6 6 0 1.278941 0.733782 -0.266603 7 1 0 -2.216194 -1.262075 0.438966 8 1 0 -2.215926 1.262572 0.438837 9 1 0 -1.481109 1.258399 -1.208953 10 1 0 0.667604 2.584490 0.587238 11 1 0 0.113282 1.117216 1.480057 12 1 0 0.113140 -1.117276 1.480063 13 1 0 0.667130 -2.584622 0.587158 14 1 0 1.828944 -1.185244 -1.097883 15 1 0 1.829218 1.184952 -1.097807 16 1 0 -1.481380 -1.258226 -1.208826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.837338 0.000000 3 C 3.471319 1.328179 0.000000 4 C 3.011352 3.471332 2.837338 0.000000 5 C 2.491152 3.428594 3.131440 1.336349 0.000000 6 C 1.336349 3.131436 3.428631 2.491152 1.467783 7 H 3.997889 2.126382 1.080887 2.894980 3.604397 8 H 2.894928 1.080887 2.126382 3.997951 4.086204 9 H 2.837034 1.081786 2.124333 3.953087 3.531952 10 H 1.079875 3.311419 4.222673 4.090495 3.480665 11 H 1.081311 2.744154 3.240057 2.810352 2.799348 12 H 2.810352 3.240145 2.744178 1.081311 2.134620 13 H 4.090495 4.222662 3.311394 1.079875 2.127886 14 H 3.405704 4.178802 3.783470 2.112185 1.094193 15 H 2.112185 3.783486 4.178890 3.405704 2.162450 16 H 3.953117 2.124333 1.081786 2.836966 2.963292 6 7 8 9 10 6 C 0.000000 7 H 4.086226 0.000000 8 H 3.604353 2.524648 0.000000 9 H 2.963296 3.099803 1.804213 0.000000 10 H 2.127885 4.809817 3.175569 3.098675 0.000000 11 H 2.134620 3.488747 2.555480 3.129343 1.804796 12 H 2.799348 2.555513 3.488894 3.926356 3.848070 13 H 3.480665 3.175634 4.809877 4.754972 5.169112 14 H 2.162450 4.327926 4.971346 4.115845 4.289433 15 H 1.094193 4.971416 4.327874 3.313007 2.479402 16 H 3.532033 1.804213 3.099803 2.516626 4.755045 11 12 13 14 15 11 H 0.000000 12 H 2.234492 0.000000 13 H 3.848068 1.804796 0.000000 14 H 3.858833 3.097484 2.479402 0.000000 15 H 3.097484 3.858833 4.289434 2.370196 0.000000 16 H 3.926292 3.129295 3.098545 3.312986 4.116006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955400 2.8139387 1.9483950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0133185347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.750367929770E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-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 0.002400166 0.000166308 0.000834992 2 6 -0.003523291 0.000001776 -0.001041346 3 6 -0.003523324 -0.000001117 -0.001041288 4 6 0.002400132 -0.000166772 0.000834933 5 6 0.001166360 -0.000017297 0.000199740 6 6 0.001166301 0.000017095 0.000199694 7 1 -0.000336773 0.000000601 -0.000104443 8 1 -0.000336763 -0.000000531 -0.000104449 9 1 -0.000239709 -0.000000939 -0.000057874 10 1 0.000270633 0.000008213 0.000098916 11 1 0.000206578 0.000027610 0.000082075 12 1 0.000206563 -0.000027650 0.000082062 13 1 0.000270637 -0.000008266 0.000098912 14 1 0.000056109 0.000007809 -0.000012024 15 1 0.000056088 -0.000007819 -0.000012039 16 1 -0.000239708 0.000000979 -0.000057861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523324 RMS 0.000951006 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 = 0.002279196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22522 # 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 0.675540 1.506344 0.637943 2 6 0 -1.869496 0.664204 -0.389175 3 6 0 -1.869638 -0.663865 -0.389107 4 6 0 0.675281 -1.506480 0.637907 5 6 0 1.285687 -0.734054 -0.265537 6 6 0 1.285833 0.733835 -0.265506 7 1 0 -2.238754 -1.262038 0.432019 8 1 0 -2.238486 1.262540 0.431889 9 1 0 -1.496773 1.258487 -1.212665 10 1 0 0.684961 2.585289 0.593684 11 1 0 0.126874 1.118656 1.485139 12 1 0 0.126731 -1.118718 1.485145 13 1 0 0.684488 -2.585425 0.593604 14 1 0 1.833156 -1.184858 -1.098878 15 1 0 1.833429 1.184566 -1.098803 16 1 0 -1.497044 -1.258312 -1.212538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870780 0.000000 3 C 3.498938 1.328069 0.000000 4 C 3.012824 3.498951 2.870779 0.000000 5 C 2.491574 3.453345 3.158523 1.336206 0.000000 6 C 1.336206 3.158519 3.453381 2.491574 1.467890 7 H 4.024855 2.126292 1.080882 2.931509 3.631396 8 H 2.931458 1.080882 2.126293 4.024916 4.110059 9 H 2.864459 1.081772 2.124315 3.973346 3.550965 10 H 1.079894 3.343925 4.248395 4.092019 3.480973 11 H 1.081239 2.775801 3.267451 2.812452 2.800044 12 H 2.812453 3.267539 2.775825 1.081239 2.134486 13 H 4.092019 4.248385 3.343901 1.079894 2.127707 14 H 3.405759 4.199088 3.806033 2.111998 1.094259 15 H 2.111998 3.806048 4.199175 3.405759 2.162281 16 H 3.973376 2.124315 1.081772 2.864390 2.985841 6 7 8 9 10 6 C 0.000000 7 H 4.110081 0.000000 8 H 3.631351 2.524578 0.000000 9 H 2.985844 3.099769 1.804083 0.000000 10 H 2.127707 4.834892 3.212847 3.127821 0.000000 11 H 2.134486 3.517522 2.593254 3.151813 1.804762 12 H 2.800044 2.593287 3.517668 3.945256 3.850453 13 H 3.480973 3.212912 4.834952 4.774533 5.170714 14 H 2.162280 4.350868 4.991119 4.131744 4.289187 15 H 1.094259 4.991189 4.350815 3.332968 2.479016 16 H 3.551045 1.804083 3.099769 2.516799 4.774605 11 12 13 14 15 11 H 0.000000 12 H 2.237374 0.000000 13 H 3.850452 1.804762 0.000000 14 H 3.859367 3.097326 2.479016 0.000000 15 H 3.097326 3.859368 4.289188 2.369424 0.000000 16 H 3.945192 3.151765 3.127692 3.332948 4.131904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896908 2.7630821 1.9242597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7092879314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.745411912080E-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=1.32D-07 Max=9.52D-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 0.001998312 0.000077098 0.000675510 2 6 -0.003034585 0.000003487 -0.000859612 3 6 -0.003034616 -0.000002918 -0.000859561 4 6 0.001998307 -0.000077486 0.000675471 5 6 0.001089935 -0.000011554 0.000178397 6 6 0.001089902 0.000011364 0.000178373 7 1 -0.000297335 0.000001059 -0.000090932 8 1 -0.000297327 -0.000000998 -0.000090937 9 1 -0.000204843 -0.000001461 -0.000044711 10 1 0.000214132 0.000002639 0.000079367 11 1 0.000177468 0.000013189 0.000068445 12 1 0.000177462 -0.000013223 0.000068438 13 1 0.000214136 -0.000002681 0.000079363 14 1 0.000056954 0.000004177 -0.000006452 15 1 0.000056943 -0.000004187 -0.000006459 16 1 -0.000204844 0.000001494 -0.000044700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034616 RMS 0.000812802 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 = 0.002247368 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 = 5.48651 # 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 0.688518 1.506692 0.642344 2 6 0 -1.889612 0.664159 -0.394726 3 6 0 -1.889754 -0.663816 -0.394658 4 6 0 0.688259 -1.506830 0.642308 5 6 0 1.293184 -0.734096 -0.264374 6 6 0 1.293330 0.733876 -0.264343 7 1 0 -2.262112 -1.261990 0.425005 8 1 0 -2.261842 1.262496 0.424875 9 1 0 -1.512323 1.258564 -1.216034 10 1 0 0.701076 2.585685 0.599726 11 1 0 0.140407 1.119360 1.489992 12 1 0 0.140265 -1.119425 1.489998 13 1 0 0.700602 -2.585824 0.599646 14 1 0 1.838138 -1.184653 -1.099548 15 1 0 1.838411 1.184360 -1.099474 16 1 0 -1.512594 -1.258386 -1.215906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.903813 0.000000 3 C 3.526182 1.327975 0.000000 4 C 3.013523 3.526195 2.903812 0.000000 5 C 2.491765 3.478835 3.186378 1.336086 0.000000 6 C 1.336086 3.186374 3.478871 2.491765 1.467972 7 H 4.052042 2.126208 1.080884 2.968477 3.659787 8 H 2.968425 1.080884 2.126209 4.052104 4.135173 9 H 2.891165 1.081763 2.124301 3.992919 3.570325 10 H 1.079907 3.375331 4.273226 4.092757 3.481122 11 H 1.081184 2.807196 3.294416 2.813465 2.800356 12 H 2.813466 3.294503 2.807220 1.081184 2.134367 13 H 4.092757 4.273216 3.375308 1.079907 2.127576 14 H 3.405754 4.220308 3.829533 2.111891 1.094300 15 H 2.111891 3.829547 4.220395 3.405754 2.162207 16 H 3.992949 2.124301 1.081763 2.891097 3.008768 6 7 8 9 10 6 C 0.000000 7 H 4.135196 0.000000 8 H 3.659742 2.524486 0.000000 9 H 3.008771 3.099739 1.803989 0.000000 10 H 2.127576 4.859589 3.249659 3.155531 0.000000 11 H 2.134367 3.546424 2.631685 3.173874 1.804725 12 H 2.800356 2.631719 3.546569 3.963393 3.851615 13 H 3.481122 3.249725 4.859649 4.793021 5.171509 14 H 2.162207 4.375190 5.012210 4.148309 4.289044 15 H 1.094300 5.012280 4.375137 3.353582 2.478815 16 H 3.570405 1.803989 3.099739 2.516949 4.793093 11 12 13 14 15 11 H 0.000000 12 H 2.238786 0.000000 13 H 3.851614 1.804725 0.000000 14 H 3.859597 3.097221 2.478816 0.000000 15 H 3.097221 3.859597 4.289045 2.369013 0.000000 16 H 3.963329 3.173825 3.155402 3.353563 4.148469 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853473 2.7130217 1.9003791 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4105813259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.741183501065E-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-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 0.001656779 0.000022236 0.000538944 2 6 -0.002606087 0.000004887 -0.000703918 3 6 -0.002606116 -0.000004399 -0.000703874 4 6 0.001656792 -0.000022558 0.000538917 5 6 0.001007489 -0.000007217 0.000160458 6 6 0.001007474 0.000007039 0.000160448 7 1 -0.000262042 0.000001548 -0.000079681 8 1 -0.000262036 -0.000001494 -0.000079686 9 1 -0.000173316 -0.000002040 -0.000032591 10 1 0.000169758 -0.000000622 0.000063151 11 1 0.000149679 0.000004149 0.000055262 12 1 0.000149679 -0.000004178 0.000055258 13 1 0.000169761 0.000000589 0.000063148 14 1 0.000057754 0.000001811 -0.000001626 15 1 0.000057750 -0.000001820 -0.000001629 16 1 -0.000173317 0.000002069 -0.000032582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606116 RMS 0.000693172 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 = 0.002260870 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 = 5.74780 # 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 0.701140 1.506751 0.646429 2 6 0 -1.909872 0.664120 -0.400042 3 6 0 -1.910015 -0.663774 -0.399974 4 6 0 0.700882 -1.506891 0.646393 5 6 0 1.301271 -0.734129 -0.263125 6 6 0 1.301417 0.733907 -0.263094 7 1 0 -2.286341 -1.261934 0.417893 8 1 0 -2.286071 1.262446 0.417763 9 1 0 -1.527595 1.258629 -1.218958 10 1 0 0.716112 2.585782 0.605331 11 1 0 0.153658 1.119507 1.494471 12 1 0 0.153515 -1.119575 1.494477 13 1 0 0.715639 -2.585923 0.605250 14 1 0 1.844016 -1.184586 -1.099818 15 1 0 1.844289 1.184292 -1.099745 16 1 0 -1.527866 -1.258449 -1.218829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.936411 0.000000 3 C 3.553064 1.327894 0.000000 4 C 3.013642 3.553076 2.936411 0.000000 5 C 2.491783 3.505037 3.214970 1.335983 0.000000 6 C 1.335983 3.214966 3.505074 2.491783 1.468035 7 H 4.079569 2.126131 1.080890 3.005946 3.689623 8 H 3.005894 1.080890 2.126131 4.079630 4.161603 9 H 2.916931 1.081758 2.124291 4.011701 3.589872 10 H 1.079917 3.405782 4.297300 4.092907 3.481153 11 H 1.081143 2.838083 3.320807 2.813656 2.800380 12 H 2.813657 3.320894 2.838107 1.081143 2.134262 13 H 4.092907 4.297290 3.405758 1.079917 2.127483 14 H 3.405707 4.242533 3.854060 2.111846 1.094322 15 H 2.111846 3.854075 4.242620 3.405707 2.162207 16 H 4.011730 2.124291 1.081758 2.916863 3.031880 6 7 8 9 10 6 C 0.000000 7 H 4.161626 0.000000 8 H 3.689578 2.524380 0.000000 9 H 3.031884 3.099713 1.803928 0.000000 10 H 2.127483 4.884135 3.286259 3.181758 0.000000 11 H 2.134262 3.575455 2.670582 3.195100 1.804684 12 H 2.800380 2.670617 3.575600 3.980542 3.851852 13 H 3.481153 3.286324 4.884195 4.810449 5.171705 14 H 2.162207 4.401055 5.034743 4.165484 4.288983 15 H 1.094322 5.034814 4.401001 3.374810 2.478758 16 H 3.589952 1.803928 3.099713 2.517078 4.810520 11 12 13 14 15 11 H 0.000000 12 H 2.239082 0.000000 13 H 3.851851 1.804684 0.000000 14 H 3.859598 3.097158 2.478758 0.000000 15 H 3.097158 3.859599 4.288984 2.368878 0.000000 16 H 3.980477 3.195052 3.181629 3.374790 4.165645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823130 2.6638551 1.8767195 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1169786788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.737582467533E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=9.67D-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 0.001368263 -0.000006396 0.000422519 2 6 -0.002232280 0.000006254 -0.000571412 3 6 -0.002232304 -0.000005835 -0.000571374 4 6 0.001368287 0.000006130 0.000422502 5 6 0.000922587 -0.000003930 0.000145903 6 6 0.000922587 0.000003767 0.000145905 7 1 -0.000230833 0.000002181 -0.000070730 8 1 -0.000230828 -0.000002134 -0.000070735 9 1 -0.000144991 -0.000002768 -0.000021246 10 1 0.000135083 -0.000002157 0.000049469 11 1 0.000123956 -0.000000685 0.000043121 12 1 0.000123960 0.000000661 0.000043120 13 1 0.000135086 0.000002130 0.000049466 14 1 0.000058209 0.000000440 0.000002366 15 1 0.000058209 -0.000000449 0.000002365 16 1 -0.000144993 0.000002792 -0.000021239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232304 RMS 0.000589984 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 = 0.002392894 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 = 6.00908 # 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 0.713390 1.506621 0.650147 2 6 0 -1.930260 0.664087 -0.405092 3 6 0 -1.930402 -0.663737 -0.405023 4 6 0 0.713132 -1.506764 0.650111 5 6 0 1.309933 -0.734154 -0.261765 6 6 0 1.310080 0.733930 -0.261734 7 1 0 -2.311566 -1.261876 0.410631 8 1 0 -2.311295 1.262393 0.410500 9 1 0 -1.542380 1.258684 -1.221306 10 1 0 0.730224 2.585684 0.610437 11 1 0 0.166412 1.119294 1.498440 12 1 0 0.166270 -1.119364 1.498445 13 1 0 0.729751 -2.585829 0.610355 14 1 0 1.850908 -1.184610 -1.099618 15 1 0 1.851181 1.184314 -1.099544 16 1 0 -1.542651 -1.258502 -1.221177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.968548 0.000000 3 C 3.579592 1.327824 0.000000 4 C 3.013386 3.579605 2.968548 0.000000 5 C 2.491691 3.531922 3.244265 1.335896 0.000000 6 C 1.335896 3.244261 3.531958 2.491691 1.468084 7 H 4.107591 2.126060 1.080901 3.044030 3.721003 8 H 3.043977 1.080901 2.126061 4.107652 4.189443 9 H 2.941480 1.081759 2.124284 4.029546 3.609406 10 H 1.079925 3.435405 4.320744 4.092677 3.481110 11 H 1.081114 2.868219 3.346491 2.813316 2.800220 12 H 2.813316 3.346579 2.868244 1.081113 2.134173 13 H 4.092676 4.320734 3.435381 1.079925 2.127418 14 H 3.405636 4.265827 3.879701 2.111841 1.094332 15 H 2.111841 3.879716 4.265914 3.405636 2.162254 16 H 4.029576 2.124284 1.081759 2.941413 3.054939 6 7 8 9 10 6 C 0.000000 7 H 4.189467 0.000000 8 H 3.720958 2.524269 0.000000 9 H 3.054942 3.099692 1.803895 0.000000 10 H 2.127418 4.908781 3.322937 3.206390 0.000000 11 H 2.134173 3.604674 2.709820 3.215030 1.804642 12 H 2.800220 2.709856 3.604819 3.996454 3.851491 13 H 3.481110 3.323002 4.908840 4.826784 5.171513 14 H 2.162254 4.428658 5.058875 4.183168 4.288979 15 H 1.094332 5.058946 4.428604 3.396559 2.478793 16 H 3.609486 1.803895 3.099692 2.517186 4.826855 11 12 13 14 15 11 H 0.000000 12 H 2.238658 0.000000 13 H 3.851491 1.804642 0.000000 14 H 3.859456 3.097127 2.478793 0.000000 15 H 3.097127 3.859457 4.288979 2.368925 0.000000 16 H 3.996389 3.214983 3.206262 3.396539 4.183329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803882 2.6156712 1.8532469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8282278902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.734520422122E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-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=9.69D-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 0.001125510 -0.000017157 0.000323972 2 6 -0.001907657 0.000007865 -0.000459250 3 6 -0.001907678 -0.000007508 -0.000459216 4 6 0.001125540 0.000016938 0.000323963 5 6 0.000838471 -0.000001452 0.000133997 6 6 0.000838480 0.000001302 0.000134007 7 1 -0.000203441 0.000003101 -0.000064181 8 1 -0.000203438 -0.000003060 -0.000064184 9 1 -0.000119747 -0.000003773 -0.000010301 10 1 0.000107936 -0.000002524 0.000037873 11 1 0.000100757 -0.000002608 0.000032324 12 1 0.000100764 0.000002588 0.000032325 13 1 0.000107939 0.000002502 0.000037871 14 1 0.000058155 -0.000000227 0.000005545 15 1 0.000058158 0.000000218 0.000005547 16 1 -0.000119748 0.000003794 -0.000010295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907678 RMS 0.000501285 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 = 0.002826785 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27037 # 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 0.725244 1.506398 0.653448 2 6 0 -1.950750 0.664059 -0.409842 3 6 0 -1.950893 -0.663705 -0.409773 4 6 0 0.724987 -1.506544 0.653412 5 6 0 1.319161 -0.734173 -0.260273 6 6 0 1.319307 0.733948 -0.260242 7 1 0 -2.337964 -1.261818 0.403134 8 1 0 -2.337693 1.262340 0.403002 9 1 0 -1.556412 1.258729 -1.222913 10 1 0 0.743537 2.585489 0.614971 11 1 0 0.178467 1.118904 1.501767 12 1 0 0.178327 -1.118976 1.501772 13 1 0 0.743064 -2.585636 0.614890 14 1 0 1.858925 -1.184681 -1.098882 15 1 0 1.859199 1.184384 -1.098807 16 1 0 -1.556684 -1.258544 -1.222783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.000178 0.000000 3 C 3.605759 1.327764 0.000000 4 C 3.012942 3.605772 3.000179 0.000000 5 C 2.491543 3.559458 3.274228 1.335822 0.000000 6 C 1.335822 3.274224 3.559495 2.491543 1.468121 7 H 4.136293 2.125998 1.080917 3.082887 3.754075 8 H 3.082834 1.080917 2.125998 4.136354 4.218836 9 H 2.964460 1.081766 2.124279 4.046246 3.628671 10 H 1.079931 3.464292 4.343652 4.092255 3.481027 11 H 1.081093 2.897361 3.371328 2.812715 2.799975 12 H 2.812715 3.371417 2.897388 1.081093 2.134099 13 H 4.092255 4.343642 3.464269 1.079931 2.127372 14 H 3.405554 4.290250 3.906533 2.111858 1.094334 15 H 2.111858 3.906549 4.290338 3.405554 2.162323 16 H 4.046275 2.124279 1.081766 2.964393 3.077641 6 7 8 9 10 6 C 0.000000 7 H 4.218860 0.000000 8 H 3.754030 2.524158 0.000000 9 H 3.077644 3.099679 1.803888 0.000000 10 H 2.127372 4.933790 3.360004 3.229222 0.000000 11 H 2.134099 3.634179 2.749349 3.233147 1.804600 12 H 2.799975 2.749387 3.634325 4.010824 3.850836 13 H 3.481027 3.360069 4.933850 4.841926 5.171124 14 H 2.162323 4.458237 5.084798 4.201210 4.289005 15 H 1.094334 5.084870 4.458184 3.418673 2.478877 16 H 3.628751 1.803888 3.099679 2.517273 4.841998 11 12 13 14 15 11 H 0.000000 12 H 2.237880 0.000000 13 H 3.850835 1.804600 0.000000 14 H 3.859250 3.097116 2.478877 0.000000 15 H 3.097116 3.859250 4.289005 2.369065 0.000000 16 H 4.010758 3.233101 3.229095 3.418653 4.201371 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794080 2.5685546 1.8299398 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5442282397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.731919484726E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-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 0.000921768 -0.000017605 0.000241327 2 6 -0.001626935 0.000010071 -0.000364713 3 6 -0.001626953 -0.000009766 -0.000364684 4 6 0.000921804 0.000017426 0.000241326 5 6 0.000757753 0.000000360 0.000123753 6 6 0.000757773 -0.000000496 0.000123772 7 1 -0.000179439 0.000004520 -0.000060264 8 1 -0.000179438 -0.000004484 -0.000060267 9 1 -0.000097531 -0.000005254 0.000000770 10 1 0.000086524 -0.000002229 0.000028153 11 1 0.000080293 -0.000002816 0.000022923 12 1 0.000080304 0.000002800 0.000022928 13 1 0.000086524 0.000002211 0.000028149 14 1 0.000057538 -0.000000454 0.000008024 15 1 0.000057546 0.000000445 0.000008029 16 1 -0.000097532 0.000005271 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626953 RMS 0.000425335 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 = 0.003973699 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 = 6.53164 # 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 0.736667 1.506153 0.656276 2 6 0 -1.971311 0.664035 -0.414252 3 6 0 -1.971454 -0.663677 -0.414183 4 6 0 0.736410 -1.506301 0.656240 5 6 0 1.328948 -0.734188 -0.258632 6 6 0 1.329095 0.733962 -0.258600 7 1 0 -2.365772 -1.261762 0.395282 8 1 0 -2.365500 1.262290 0.395149 9 1 0 -1.569352 1.258762 -1.223561 10 1 0 0.756134 2.585267 0.618869 11 1 0 0.189623 1.118477 1.504322 12 1 0 0.189485 -1.118551 1.504329 13 1 0 0.755661 -2.585416 0.618787 14 1 0 1.868177 -1.184765 -1.097547 15 1 0 1.868453 1.184467 -1.097472 16 1 0 -1.569624 -1.258575 -1.223430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.031228 0.000000 3 C 3.631524 1.327712 0.000000 4 C 3.012454 3.631538 3.031229 0.000000 5 C 2.491382 3.587612 3.304818 1.335757 0.000000 6 C 1.335757 3.304814 3.587649 2.491382 1.468150 7 H 4.165885 2.125944 1.080937 3.122728 3.789049 8 H 3.122675 1.080937 2.125944 4.165947 4.249977 9 H 2.985417 1.081782 2.124277 4.061498 3.647339 10 H 1.079937 3.492482 4.366070 4.091786 3.480934 11 H 1.081079 2.925249 3.395142 2.812059 2.799720 12 H 2.812059 3.395233 2.925278 1.081079 2.134043 13 H 4.091786 4.366061 3.492459 1.079937 2.127338 14 H 3.405474 4.315858 3.934627 2.111883 1.094334 15 H 2.111883 3.934644 4.315948 3.405474 2.162396 16 H 4.061526 2.124277 1.081782 2.985351 3.099602 6 7 8 9 10 6 C 0.000000 7 H 4.250001 0.000000 8 H 3.789004 2.524052 0.000000 9 H 3.099606 3.099674 1.803909 0.000000 10 H 2.127338 4.959427 3.397782 3.249931 0.000000 11 H 2.134043 3.664089 2.789194 3.248849 1.804559 12 H 2.799720 2.789235 3.664237 4.023246 3.850117 13 H 3.480934 3.397846 4.959487 4.855681 5.170683 14 H 2.162396 4.490077 5.112753 4.219397 4.289040 15 H 1.094334 5.112828 4.490026 3.440919 2.478975 16 H 3.647419 1.803909 3.099674 2.517337 4.855753 11 12 13 14 15 11 H 0.000000 12 H 2.237028 0.000000 13 H 3.850116 1.804559 0.000000 14 H 3.859040 3.097120 2.478975 0.000000 15 H 3.097120 3.859040 4.289040 2.369232 0.000000 16 H 4.023177 3.248805 3.249803 3.440897 4.219560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792752 2.5225944 1.8068013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2652136365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.729710918215E-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=1.34D-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=9.66D-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 0.000751113 -0.000013626 0.000172663 2 6 -0.001385213 0.000013366 -0.000285293 3 6 -0.001385230 -0.000013108 -0.000285267 4 6 0.000751154 0.000013481 0.000172668 5 6 0.000682270 0.000001530 0.000114375 6 6 0.000682305 -0.000001654 0.000114403 7 1 -0.000158219 0.000006762 -0.000059450 8 1 -0.000158219 -0.000006731 -0.000059452 9 1 -0.000078431 -0.000007518 0.000012722 10 1 0.000069455 -0.000001682 0.000020175 11 1 0.000062605 -0.000002235 0.000014784 12 1 0.000062617 0.000002222 0.000014791 13 1 0.000069455 0.000001668 0.000020172 14 1 0.000056380 -0.000000440 0.000009988 15 1 0.000056391 0.000000430 0.000009995 16 1 -0.000078432 0.000007533 0.000012727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385230 RMS 0.000360604 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 = 0.006553620 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 = 6.79291 # 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 0.747607 1.505929 0.658576 2 6 0 -1.991893 0.664015 -0.418272 3 6 0 -1.992036 -0.663653 -0.418202 4 6 0 0.747350 -1.506079 0.658540 5 6 0 1.339292 -0.734200 -0.256834 6 6 0 1.339440 0.733972 -0.256802 7 1 0 -2.395288 -1.261711 0.386904 8 1 0 -2.395016 1.262244 0.386772 9 1 0 -1.580768 1.258783 -1.222968 10 1 0 0.768051 2.585063 0.622077 11 1 0 0.199676 1.118097 1.505968 12 1 0 0.199540 -1.118174 1.505976 13 1 0 0.767578 -2.585215 0.621994 14 1 0 1.878772 -1.184843 -1.095554 15 1 0 1.879050 1.184542 -1.095477 16 1 0 -1.581040 -1.258594 -1.222836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.061581 0.000000 3 C 3.656799 1.327667 0.000000 4 C 3.012008 3.656813 3.061583 0.000000 5 C 2.491234 3.616332 3.335980 1.335702 0.000000 6 C 1.335702 3.335977 3.616370 2.491234 1.468172 7 H 4.196597 2.125901 1.080964 3.163808 3.826194 8 H 3.163754 1.080964 2.125901 4.196658 4.283116 9 H 3.003767 1.081808 2.124276 4.074883 3.664990 10 H 1.079944 3.519949 4.387985 4.091356 3.480849 11 H 1.081071 2.951587 3.417699 2.811473 2.799500 12 H 2.811473 3.417792 2.951619 1.081071 2.134003 13 H 4.091356 4.387975 3.519926 1.079944 2.127310 14 H 3.405402 4.342699 3.964038 2.111908 1.094335 15 H 2.111908 3.964058 4.342791 3.405402 2.162460 16 H 4.074911 2.124276 1.081808 3.003702 3.120335 6 7 8 9 10 6 C 0.000000 7 H 4.283141 0.000000 8 H 3.826149 2.523955 0.000000 9 H 3.120339 3.099681 1.803961 0.000000 10 H 2.127310 4.985949 3.436599 3.268052 0.000000 11 H 2.134003 3.694540 2.829453 3.261421 1.804522 12 H 2.799500 2.829498 3.694690 4.033182 3.849473 13 H 3.480849 3.436663 4.986008 4.867744 5.170277 14 H 2.162460 4.524510 5.143034 4.237447 4.289073 15 H 1.094335 5.143110 4.524461 3.462962 2.479066 16 H 3.665070 1.803961 3.099681 2.517377 4.867816 11 12 13 14 15 11 H 0.000000 12 H 2.236271 0.000000 13 H 3.849473 1.804522 0.000000 14 H 3.858862 3.097132 2.479066 0.000000 15 H 3.097132 3.858862 4.289073 2.369385 0.000000 16 H 4.033111 3.261380 3.267924 3.462938 4.237612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799770 2.4778975 1.7838668 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9918970931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.727833856405E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-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=4.86D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-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 0.000608559 -0.000009048 0.000115965 2 6 -0.001178069 0.000018516 -0.000218722 3 6 -0.001178083 -0.000018296 -0.000218699 4 6 0.000608601 0.000008930 0.000115975 5 6 0.000613119 0.000002012 0.000105518 6 6 0.000613159 -0.000002122 0.000105551 7 1 -0.000138939 0.000010334 -0.000062577 8 1 -0.000138940 -0.000010308 -0.000062580 9 1 -0.000062772 -0.000011061 0.000026663 10 1 0.000055708 -0.000001155 0.000013781 11 1 0.000047626 -0.000001441 0.000007657 12 1 0.000047641 0.000001431 0.000007667 13 1 0.000055708 0.000001144 0.000013778 14 1 0.000054719 -0.000000297 0.000011674 15 1 0.000054734 0.000000288 0.000011684 16 1 -0.000062771 0.000011074 0.000026664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178083 RMS 0.000305769 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 = 0.011437101 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05416 # 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 0.757988 1.505744 0.660289 2 6 0 -2.012419 0.663997 -0.421840 3 6 0 -2.012563 -0.663631 -0.421770 4 6 0 0.757733 -1.505896 0.660253 5 6 0 1.350187 -0.734210 -0.254883 6 6 0 1.350336 0.733979 -0.254850 7 1 0 -2.426871 -1.261666 0.377771 8 1 0 -2.426598 1.262205 0.377637 9 1 0 -1.590123 1.258789 -1.220769 10 1 0 0.779275 2.584895 0.624559 11 1 0 0.208412 1.117797 1.506559 12 1 0 0.208279 -1.117876 1.506570 13 1 0 0.778801 -2.585049 0.624476 14 1 0 1.890808 -1.184904 -1.092844 15 1 0 1.891090 1.184601 -1.092764 16 1 0 -1.590396 -1.258599 -1.220636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091067 0.000000 3 C 3.681439 1.327629 0.000000 4 C 3.011640 3.681454 3.091071 0.000000 5 C 2.491111 3.645543 3.367628 1.335655 0.000000 6 C 1.335655 3.367626 3.645581 2.491111 1.468189 7 H 4.228676 2.125870 1.081000 3.206422 3.865828 8 H 3.206367 1.081000 2.125871 4.228737 4.318549 9 H 3.018773 1.081849 2.124277 4.085848 3.681088 10 H 1.079951 3.546598 4.409318 4.091003 3.480778 11 H 1.081069 2.976029 3.438702 2.811006 2.799332 12 H 2.811006 3.438800 2.976067 1.081069 2.133980 13 H 4.091003 4.409307 3.546574 1.079951 2.127289 14 H 3.405341 4.370797 3.994793 2.111930 1.094338 15 H 2.111930 3.994816 4.370893 3.405341 2.162512 16 H 4.085875 2.124277 1.081849 3.018709 3.139218 6 7 8 9 10 6 C 0.000000 7 H 4.318575 0.000000 8 H 3.865785 2.523871 0.000000 9 H 3.139224 3.099704 1.804052 0.000000 10 H 2.127289 5.013611 3.476794 3.282962 0.000000 11 H 2.133980 3.725684 2.870295 3.270004 1.804490 12 H 2.799332 2.870345 3.725836 4.039947 3.848959 13 H 3.480778 3.476858 5.013669 4.877686 5.169943 14 H 2.162512 4.561902 5.175969 4.254984 4.289098 15 H 1.094338 5.176048 4.561856 3.484356 2.479144 16 H 3.681170 1.804052 3.099704 2.517388 4.877758 11 12 13 14 15 11 H 0.000000 12 H 2.235673 0.000000 13 H 3.848959 1.804489 0.000000 14 H 3.858729 3.097152 2.479144 0.000000 15 H 3.097152 3.858730 4.289098 2.369505 0.000000 16 H 4.039872 3.269968 3.282834 3.484328 4.255152 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815823 2.4346055 1.7612090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7255709673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= -0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726234099006E-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=9.58D-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 0.000490021 -0.000005848 0.000069119 2 6 -0.001001591 0.000026680 -0.000163003 3 6 -0.001001605 -0.000026494 -0.000162981 4 6 0.000490068 0.000005752 0.000069137 5 6 0.000550771 0.000001673 0.000097311 6 6 0.000550826 -0.000001771 0.000097355 7 1 -0.000120398 0.000016017 -0.000071014 8 1 -0.000120400 -0.000015997 -0.000071015 9 1 -0.000051260 -0.000016648 0.000044202 10 1 0.000044559 -0.000000785 0.000008751 11 1 0.000035246 -0.000000685 0.000001224 12 1 0.000035265 0.000000679 0.000001240 13 1 0.000044555 0.000000775 0.000008746 14 1 0.000052591 -0.000000059 0.000013354 15 1 0.000052610 0.000000049 0.000013370 16 1 -0.000051258 0.000016661 0.000044204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001605 RMS 0.000259743 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 = 0.020452737 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 = 7.31539 # 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 0.767715 1.505599 0.661350 2 6 0 -2.032779 0.663983 -0.424884 3 6 0 -2.032922 -0.663613 -0.424814 4 6 0 0.767461 -1.505753 0.661315 5 6 0 1.361612 -0.734217 -0.252789 6 6 0 1.361762 0.733985 -0.252756 7 1 0 -2.460907 -1.261628 0.367572 8 1 0 -2.460635 1.262175 0.367438 9 1 0 -1.596778 1.258779 -1.216498 10 1 0 0.789753 2.584764 0.626283 11 1 0 0.215610 1.117576 1.505944 12 1 0 0.215483 -1.117656 1.505959 13 1 0 0.789278 -2.584921 0.626199 14 1 0 1.904360 -1.184949 -1.089363 15 1 0 1.904648 1.184644 -1.089278 16 1 0 -1.597050 -1.258588 -1.216364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.119453 0.000000 3 C 3.705240 1.327596 0.000000 4 C 3.011352 3.705256 3.119458 0.000000 5 C 2.491012 3.675115 3.399624 1.335616 0.000000 6 C 1.335616 3.399623 3.675155 2.491012 1.468202 7 H 4.262377 2.125855 1.081050 3.250884 3.908282 8 H 3.250828 1.081050 2.125855 4.262439 4.356585 9 H 3.029531 1.081911 2.124283 4.093708 3.694975 10 H 1.079960 3.572259 4.429927 4.090728 3.480723 11 H 1.081074 2.998182 3.457797 2.810657 2.799215 12 H 2.810657 3.457900 2.998227 1.081074 2.133971 13 H 4.090727 4.429915 3.572235 1.079960 2.127273 14 H 3.405291 4.400130 4.026861 2.111949 1.094344 15 H 2.111949 4.026889 4.400230 3.405291 2.162551 16 H 4.093734 2.124283 1.081911 3.029469 3.155491 6 7 8 9 10 6 C 0.000000 7 H 4.356613 0.000000 8 H 3.908240 2.523803 0.000000 9 H 3.155498 3.099750 1.804193 0.000000 10 H 2.127273 5.042664 3.518702 3.293874 0.000000 11 H 2.133971 3.757692 2.911939 3.273588 1.804462 12 H 2.799215 2.911996 3.757849 4.042710 3.848575 13 H 3.480723 3.518763 5.042721 4.884958 5.169685 14 H 2.162551 4.602619 5.211896 4.271526 4.289117 15 H 1.094344 5.211980 4.602578 3.504520 2.479210 16 H 3.695058 1.804194 3.099750 2.517367 4.885031 11 12 13 14 15 11 H 0.000000 12 H 2.235233 0.000000 13 H 3.848575 1.804462 0.000000 14 H 3.858642 3.097181 2.479210 0.000000 15 H 3.097181 3.858642 4.289117 2.369592 0.000000 16 H 4.042630 3.273558 3.293745 3.504487 4.271700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842234 2.3929157 1.7389414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4681791596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.724862929326E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 0.000392208 -0.000004744 0.000030059 2 6 -0.000852389 0.000039553 -0.000116407 3 6 -0.000852404 -0.000039394 -0.000116387 4 6 0.000392260 0.000004665 0.000030084 5 6 0.000495297 0.000000367 0.000090189 6 6 0.000495366 -0.000000452 0.000090244 7 1 -0.000100865 0.000024951 -0.000086765 8 1 -0.000100870 -0.000024937 -0.000086766 9 1 -0.000045180 -0.000025401 0.000067561 10 1 0.000035500 -0.000000607 0.000004825 11 1 0.000025345 -0.000000003 -0.000004853 12 1 0.000025362 0.000000001 -0.000004831 13 1 0.000035497 0.000000599 0.000004821 14 1 0.000050015 0.000000295 0.000015322 15 1 0.000050034 -0.000000306 0.000015344 16 1 -0.000045176 0.000025416 0.000067561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852404 RMS 0.000221756 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 = 0.036606429 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57658 # 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 0.776674 1.505487 0.661697 2 6 0 -2.052809 0.663970 -0.427324 3 6 0 -2.052953 -0.663597 -0.427253 4 6 0 0.776421 -1.505642 0.661663 5 6 0 1.373515 -0.734223 -0.250574 6 6 0 1.373667 0.733988 -0.250539 7 1 0 -2.497759 -1.261600 0.355920 8 1 0 -2.497486 1.262154 0.355785 9 1 0 -1.600024 1.258750 -1.209597 10 1 0 0.799400 2.584666 0.627219 11 1 0 0.221056 1.117418 1.503979 12 1 0 0.220936 -1.117499 1.503999 13 1 0 0.798923 -2.584824 0.627133 14 1 0 1.919454 -1.184980 -1.085066 15 1 0 1.919749 1.184672 -1.084976 16 1 0 -1.600297 -1.258558 -1.209462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.146441 0.000000 3 C 3.727938 1.327567 0.000000 4 C 3.011129 3.727955 3.146447 0.000000 5 C 2.490935 3.704846 3.431747 1.335584 0.000000 6 C 1.335584 3.431747 3.704888 2.490935 1.468211 7 H 4.297928 2.125858 1.081120 3.297467 3.953824 8 H 3.297411 1.081120 2.125858 4.297990 4.397481 9 H 3.035014 1.082002 2.124294 4.097678 3.705887 10 H 1.079969 3.596696 4.449611 4.090517 3.480683 11 H 1.081087 3.017616 3.474591 2.810404 2.799141 12 H 2.810404 3.474702 3.017670 1.081086 2.133978 13 H 4.090517 4.449598 3.596671 1.079969 2.127263 14 H 3.405251 4.430588 4.060119 2.111968 1.094353 15 H 2.111968 4.060154 4.430695 3.405251 2.162581 16 H 4.097703 2.124294 1.082002 3.034954 3.168272 6 7 8 9 10 6 C 0.000000 7 H 4.397511 0.000000 8 H 3.953785 2.523754 0.000000 9 H 3.168281 3.099828 1.804403 0.000000 10 H 2.127263 5.073325 3.562607 3.299876 0.000000 11 H 2.133978 3.790741 2.954618 3.271055 1.804441 12 H 2.799141 2.954684 3.790905 4.040551 3.848296 13 H 3.480683 3.562667 5.073380 4.888924 5.169490 14 H 2.162581 4.646943 5.251083 4.286495 4.289134 15 H 1.094353 5.251172 4.646909 3.522757 2.479269 16 H 3.705972 1.804403 3.099828 2.517307 4.888999 11 12 13 14 15 11 H 0.000000 12 H 2.234916 0.000000 13 H 3.848296 1.804441 0.000000 14 H 3.858593 3.097220 2.479269 0.000000 15 H 3.097220 3.858593 4.289134 2.369652 0.000000 16 H 4.040464 3.271033 3.299746 3.522716 4.286676 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880677 2.3530968 1.7172223 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2223495298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.723676025103E-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=1.32D-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 0.000312475 -0.000005825 -0.000003055 2 6 -0.000727559 0.000059289 -0.000077493 3 6 -0.000727577 -0.000059153 -0.000077474 4 6 0.000312533 0.000005757 -0.000003019 5 6 0.000446531 -0.000002079 0.000084666 6 6 0.000446613 0.000002008 0.000084735 7 1 -0.000077951 0.000038590 -0.000112297 8 1 -0.000077958 -0.000038586 -0.000112295 9 1 -0.000046530 -0.000038759 0.000099383 10 1 0.000028168 -0.000000615 0.000001761 11 1 0.000017801 0.000000666 -0.000010885 12 1 0.000017819 -0.000000666 -0.000010855 13 1 0.000028164 0.000000608 0.000001754 14 1 0.000046986 0.000000808 0.000017831 15 1 0.000047006 -0.000000821 0.000017861 16 1 -0.000046522 0.000038778 0.000099382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727577 RMS 0.000191556 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 = 0.064307673 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83773 # 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 0.784742 1.505400 0.661277 2 6 0 -2.072299 0.663960 -0.429083 3 6 0 -2.072443 -0.663583 -0.429012 4 6 0 0.784491 -1.505557 0.661243 5 6 0 1.385795 -0.734228 -0.248262 6 6 0 1.385950 0.733991 -0.248225 7 1 0 -2.537645 -1.261582 0.342358 8 1 0 -2.537372 1.262143 0.342222 9 1 0 -1.599199 1.258698 -1.199451 10 1 0 0.808118 2.584592 0.627344 11 1 0 0.224578 1.117304 1.500556 12 1 0 0.224469 -1.117386 1.500583 13 1 0 0.807639 -2.584752 0.627256 14 1 0 1.936021 -1.185000 -1.079941 15 1 0 1.936326 1.184690 -1.079843 16 1 0 -1.599472 -1.258506 -1.199316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.171686 0.000000 3 C 3.749230 1.327543 0.000000 4 C 3.010957 3.749249 3.171695 0.000000 5 C 2.490875 3.734440 3.463679 1.335559 0.000000 6 C 1.335559 3.463683 3.734485 2.490875 1.468218 7 H 4.335453 2.125884 1.081216 3.346311 4.002539 8 H 3.346253 1.081216 2.125884 4.335517 4.441329 9 H 3.034196 1.082129 2.124311 4.096983 3.713045 10 H 1.079978 3.619622 4.468127 4.090358 3.480655 11 H 1.081107 3.033920 3.488710 2.810222 2.799100 12 H 2.810222 3.488832 3.033987 1.081107 2.133998 13 H 4.090358 4.468112 3.619595 1.079978 2.127260 14 H 3.405222 4.461939 4.094309 2.111989 1.094364 15 H 2.111989 4.094353 4.462054 3.405222 2.162604 16 H 4.097006 2.124311 1.082129 3.034138 3.176664 6 7 8 9 10 6 C 0.000000 7 H 4.441362 0.000000 8 H 4.002502 2.523725 0.000000 9 H 3.176675 3.099946 1.804698 0.000000 10 H 2.127260 5.105722 3.608665 3.300053 0.000000 11 H 2.133998 3.824970 2.998513 3.261318 1.804425 12 H 2.799100 2.998591 3.825143 4.032582 3.848095 13 H 3.480655 3.608722 5.105775 4.888950 5.169344 14 H 2.162604 4.694942 5.293609 4.299270 4.289150 15 H 1.094364 5.293706 4.694917 3.538322 2.479328 16 H 3.713133 1.804698 3.099946 2.517204 4.889026 11 12 13 14 15 11 H 0.000000 12 H 2.234690 0.000000 13 H 3.848095 1.804425 0.000000 14 H 3.858575 3.097270 2.479328 0.000000 15 H 3.097270 3.858576 4.289150 2.369690 0.000000 16 H 4.032486 3.261308 3.299921 3.538271 4.299459 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932810 2.3154806 1.6962507 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9912765165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.722632707477E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 0.000248628 -0.000008883 -0.000031614 2 6 -0.000624590 0.000087966 -0.000045114 3 6 -0.000624610 -0.000087849 -0.000045093 4 6 0.000248692 0.000008819 -0.000031567 5 6 0.000404215 -0.000005687 0.000081081 6 6 0.000404309 0.000005634 0.000081168 7 1 -0.000048784 0.000058337 -0.000149665 8 1 -0.000048796 -0.000058343 -0.000149661 9 1 -0.000057833 -0.000058113 0.000141869 10 1 0.000022287 -0.000000777 -0.000000648 11 1 0.000012461 0.000001386 -0.000017043 12 1 0.000012478 -0.000001381 -0.000016997 13 1 0.000022282 0.000000770 -0.000000656 14 1 0.000043531 0.000001504 0.000021014 15 1 0.000043551 -0.000001520 0.000021059 16 1 -0.000057821 0.000058139 0.000141866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624610 RMS 0.000169700 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 = 0.105949543 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 = 8.09885 # 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 0.791822 1.505333 0.660070 2 6 0 -2.091012 0.663951 -0.430115 3 6 0 -2.091155 -0.663571 -0.430043 4 6 0 0.791573 -1.505492 0.660039 5 6 0 1.398301 -0.734232 -0.245889 6 6 0 1.398459 0.733992 -0.245849 7 1 0 -2.580495 -1.261574 0.326417 8 1 0 -2.580222 1.262142 0.326281 9 1 0 -1.593879 1.258621 -1.185490 10 1 0 0.815824 2.584538 0.626660 11 1 0 0.226107 1.117224 1.495648 12 1 0 0.226012 -1.117306 1.495685 13 1 0 0.815343 -2.584699 0.626569 14 1 0 1.953868 -1.185013 -1.074021 15 1 0 1.954189 1.184700 -1.073913 16 1 0 -1.594151 -1.258429 -1.185354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.194864 0.000000 3 C 3.768826 1.327522 0.000000 4 C 3.010825 3.768848 3.194876 0.000000 5 C 2.490829 3.763530 3.495027 1.335539 0.000000 6 C 1.335540 3.495034 3.763578 2.490829 1.468224 7 H 4.374886 2.125931 1.081339 3.397300 4.054189 8 H 3.397240 1.081339 2.125931 4.374951 4.487932 9 H 3.026306 1.082296 2.124336 4.091048 3.715838 10 H 1.079988 3.640758 4.485238 4.090237 3.480639 11 H 1.081135 3.046811 3.499889 2.810094 2.799085 12 H 2.810094 3.500026 3.046895 1.081135 2.134031 13 H 4.090237 4.485221 3.640727 1.079988 2.127264 14 H 3.405201 4.493811 4.129022 2.112013 1.094378 15 H 2.112014 4.129080 4.493938 3.405201 2.162622 16 H 4.091069 2.124336 1.082296 3.026251 3.179960 6 7 8 9 10 6 C 0.000000 7 H 4.487967 0.000000 8 H 4.054156 2.523717 0.000000 9 H 3.179975 3.100106 1.805086 0.000000 10 H 2.127264 5.139816 3.656786 3.293722 0.000000 11 H 2.134031 3.860414 3.043666 3.243585 1.804416 12 H 2.799085 3.043761 3.860599 4.018174 3.847951 13 H 3.480639 3.656838 5.139866 4.884568 5.169237 14 H 2.162621 4.746319 5.339231 4.309325 4.289169 15 H 1.094378 5.339339 4.746306 3.550591 2.479389 16 H 3.715929 1.805086 3.100106 2.517050 4.884646 11 12 13 14 15 11 H 0.000000 12 H 2.234529 0.000000 13 H 3.847951 1.804416 0.000000 14 H 3.858582 3.097332 2.479388 0.000000 15 H 3.097332 3.858582 4.289169 2.369713 0.000000 16 H 4.018064 3.243590 3.293587 3.550525 4.309526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999819 2.2804056 1.6762414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7782563914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.721695905391E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 0.000198729 -0.000013430 -0.000056368 2 6 -0.000541188 0.000126268 -0.000018422 3 6 -0.000541214 -0.000126167 -0.000018398 4 6 0.000198804 0.000013363 -0.000056301 5 6 0.000368041 -0.000010237 0.000079397 6 6 0.000368153 0.000010205 0.000079511 7 1 -0.000010915 0.000084642 -0.000198685 8 1 -0.000010932 -0.000084663 -0.000198678 9 1 -0.000081234 -0.000083918 0.000194931 10 1 0.000017645 -0.000001049 -0.000002547 11 1 0.000009066 0.000002164 -0.000023228 12 1 0.000009077 -0.000002153 -0.000023162 13 1 0.000017640 0.000001040 -0.000002558 14 1 0.000039765 0.000002349 0.000024758 15 1 0.000039781 -0.000002372 0.000024824 16 1 -0.000081218 0.000083957 0.000194926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541214 RMS 0.000157518 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 = 0.169353551 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 = 8.35995 # 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 0.797881 1.505282 0.658116 2 6 0 -2.108742 0.663944 -0.430422 3 6 0 -2.108886 -0.663560 -0.430350 4 6 0 0.797635 -1.505442 0.658086 5 6 0 1.410846 -0.734235 -0.243490 6 6 0 1.411009 0.733994 -0.243447 7 1 0 -2.625854 -1.261577 0.307705 8 1 0 -2.625581 1.262153 0.307568 9 1 0 -1.584095 1.258517 -1.167327 10 1 0 0.822494 2.584499 0.625215 11 1 0 0.225737 1.117168 1.489349 12 1 0 0.225660 -1.117251 1.489398 13 1 0 0.822008 -2.584662 0.625121 14 1 0 1.972677 -1.185021 -1.067404 15 1 0 1.973016 1.184703 -1.067282 16 1 0 -1.584368 -1.258327 -1.167191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.215777 0.000000 3 C 3.786546 1.327504 0.000000 4 C 3.010724 3.786570 3.215793 0.000000 5 C 2.490795 3.791748 3.525397 1.335525 0.000000 6 C 1.335525 3.525410 3.791800 2.490795 1.468229 7 H 4.415910 2.125998 1.081483 3.450003 4.108145 8 H 3.449940 1.081483 2.125998 4.415977 4.536736 9 H 3.011137 1.082497 2.124364 4.079736 3.714056 10 H 1.079999 3.659924 4.500788 4.090148 3.480633 11 H 1.081170 3.056260 3.508091 2.810008 2.799091 12 H 2.810008 3.508247 3.056366 1.081170 2.134074 13 H 4.090148 4.500768 3.659890 1.079999 2.127274 14 H 3.405187 4.525748 4.163762 2.112039 1.094393 15 H 2.112039 4.163836 4.525890 3.405187 2.162636 16 H 4.079754 2.124364 1.082497 3.011087 3.177924 6 7 8 9 10 6 C 0.000000 7 H 4.536776 0.000000 8 H 4.108117 2.523729 0.000000 9 H 3.177944 3.100299 1.805553 0.000000 10 H 2.127274 5.175347 3.706578 3.280717 0.000000 11 H 2.134074 3.896959 3.089926 3.217670 1.804412 12 H 2.799091 3.090042 3.897160 3.997209 3.847853 13 H 3.480633 3.706625 5.175393 4.875677 5.169161 14 H 2.162636 4.800341 5.387317 4.316421 4.289191 15 H 1.094393 5.387438 4.800344 3.559284 2.479451 16 H 3.714152 1.805553 3.100299 2.516844 4.875758 11 12 13 14 15 11 H 0.000000 12 H 2.234419 0.000000 13 H 3.847853 1.804412 0.000000 14 H 3.858608 3.097402 2.479450 0.000000 15 H 3.097403 3.858609 4.289191 2.369724 0.000000 16 H 3.997082 3.217696 3.280578 3.559199 4.316638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0081938 2.2481018 1.6573673 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5857759028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.720833126445E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-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 0.000160917 -0.000018627 -0.000077310 2 6 -0.000475122 0.000171886 0.000003133 3 6 -0.000475154 -0.000171797 0.000003160 4 6 0.000161008 0.000018550 -0.000077216 5 6 0.000337648 -0.000015135 0.000079097 6 6 0.000337789 0.000015128 0.000079250 7 1 0.000036120 0.000115937 -0.000254980 8 1 0.000036096 -0.000115975 -0.000254971 9 1 -0.000116871 -0.000114621 0.000254238 10 1 0.000014067 -0.000001359 -0.000004032 11 1 0.000007204 0.000002930 -0.000028999 12 1 0.000007215 -0.000002913 -0.000028904 13 1 0.000014057 0.000001351 -0.000004048 14 1 0.000035927 0.000003243 0.000028628 15 1 0.000035943 -0.000003272 0.000028723 16 1 -0.000116845 0.000114675 0.000254231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475154 RMS 0.000155792 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.248043014 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62105 # 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 0.802987 1.505245 0.655513 2 6 0 -2.125399 0.663938 -0.430077 3 6 0 -2.125543 -0.663551 -0.430004 4 6 0 0.802746 -1.505405 0.655487 5 6 0 1.423258 -0.734239 -0.241098 6 6 0 1.423427 0.733995 -0.241049 7 1 0 -2.672914 -1.261588 0.286000 8 1 0 -2.672641 1.262172 0.285862 9 1 0 -1.570468 1.258387 -1.144890 10 1 0 0.828196 2.584474 0.623114 11 1 0 0.223751 1.117136 1.481874 12 1 0 0.223699 -1.117218 1.481943 13 1 0 0.827705 -2.584638 0.623015 14 1 0 1.992054 -1.185024 -1.060240 15 1 0 1.992421 1.184703 -1.060096 16 1 0 -1.570740 -1.258198 -1.144752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.234463 0.000000 3 C 3.802408 1.327488 0.000000 4 C 3.010649 3.802437 3.234484 0.000000 5 C 2.490770 3.818845 3.554528 1.335514 0.000000 6 C 1.335514 3.554548 3.818904 2.490770 1.468234 7 H 4.458003 2.126073 1.081631 3.503738 4.163478 8 H 3.503672 1.081631 2.126073 4.458074 4.586909 9 H 2.989260 1.082717 2.124386 4.063502 3.708071 10 H 1.080010 3.677145 4.514787 4.090086 3.480635 11 H 1.081210 3.062589 3.513588 2.809959 2.799114 12 H 2.809959 3.513772 3.062727 1.081210 2.134124 13 H 4.090086 4.514761 3.677104 1.080010 2.127287 14 H 3.405177 4.557322 4.198063 2.112065 1.094408 15 H 2.112065 4.198163 4.557487 3.405177 2.162647 16 H 4.063515 2.124386 1.082717 2.989215 3.170985 6 7 8 9 10 6 C 0.000000 7 H 4.586954 0.000000 8 H 4.163458 2.523761 0.000000 9 H 3.171013 3.100501 1.806059 0.000000 10 H 2.127287 5.211873 3.757404 3.261584 0.000000 11 H 2.134124 3.934350 3.136968 3.184189 1.804413 12 H 2.799114 3.137115 3.934577 3.970237 3.847795 13 H 3.480635 3.757442 5.211914 4.862670 5.169112 14 H 2.162647 4.855939 5.436923 4.320762 4.289214 15 H 1.094408 5.437064 4.855967 3.564660 2.479511 16 H 3.708174 1.806059 3.100501 2.516585 4.862754 11 12 13 14 15 11 H 0.000000 12 H 2.234353 0.000000 13 H 3.847795 1.804412 0.000000 14 H 3.858650 3.097478 2.479511 0.000000 15 H 3.097479 3.858650 4.289214 2.369727 0.000000 16 H 3.970085 3.184245 3.261438 3.564547 4.321001 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178156 2.2185613 1.6396891 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4144440942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.720018288695E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-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 0.000133397 -0.000023440 -0.000093831 2 6 -0.000424132 0.000219199 0.000019812 3 6 -0.000424169 -0.000219119 0.000019843 4 6 0.000133506 0.000023336 -0.000093700 5 6 0.000312530 -0.000019570 0.000079339 6 6 0.000312704 0.000019606 0.000079552 7 1 0.000089596 0.000148417 -0.000310037 8 1 0.000089567 -0.000148477 -0.000310028 9 1 -0.000161633 -0.000146414 0.000311280 10 1 0.000011397 -0.000001638 -0.000005161 11 1 0.000006400 0.000003580 -0.000033699 12 1 0.000006393 -0.000003549 -0.000033555 13 1 0.000011388 0.000001626 -0.000005182 14 1 0.000032329 0.000004030 0.000031976 15 1 0.000032333 -0.000004075 0.000032117 16 1 -0.000161604 0.000146488 0.000311273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424169 RMS 0.000162529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332831956 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88220 # 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 0.807316 1.505219 0.652414 2 6 0 -2.141058 0.663932 -0.429211 3 6 0 -2.141202 -0.663542 -0.429138 4 6 0 0.807081 -1.505380 0.652391 5 6 0 1.435427 -0.734243 -0.238731 6 6 0 1.435606 0.733997 -0.238675 7 1 0 -2.720694 -1.261608 0.261308 8 1 0 -2.720422 1.262199 0.261169 9 1 0 -1.554127 1.258234 -1.118459 10 1 0 0.833102 2.584462 0.620501 11 1 0 0.220586 1.117125 1.473533 12 1 0 0.220567 -1.117206 1.473627 13 1 0 0.832603 -2.584627 0.620395 14 1 0 2.011631 -1.185024 -1.052702 15 1 0 2.012034 1.184699 -1.052531 16 1 0 -1.554398 -1.258047 -1.118320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.251244 0.000000 3 C 3.816678 1.327473 0.000000 4 C 3.010598 3.816713 3.251272 0.000000 5 C 2.490753 3.844792 3.582391 1.335504 0.000000 6 C 1.335504 3.582421 3.844859 2.490753 1.468240 7 H 4.500572 2.126146 1.081763 3.557748 4.219182 8 H 3.557677 1.081763 2.126146 4.500647 4.637538 9 H 2.961993 1.082934 2.124392 4.043362 3.698827 10 H 1.080023 3.692690 4.527444 4.090049 3.480643 11 H 1.081252 3.066461 3.516955 2.809943 2.799152 12 H 2.809943 3.517175 3.066639 1.081251 2.134178 13 H 4.090049 4.527413 3.692641 1.080023 2.127303 14 H 3.405172 4.588268 4.231642 2.112087 1.094423 15 H 2.112087 4.231773 4.588461 3.405172 2.162657 16 H 4.043369 2.124392 1.082934 2.961955 3.160238 6 7 8 9 10 6 C 0.000000 7 H 4.637591 0.000000 8 H 4.219172 2.523807 0.000000 9 H 3.160276 3.100684 1.806552 0.000000 10 H 2.127303 5.248880 3.808547 3.237549 0.000000 11 H 2.134178 3.972277 3.184399 3.144509 1.804416 12 H 2.799152 3.184586 3.972536 3.938421 3.847775 13 H 3.480643 3.808575 5.248914 4.846408 5.169089 14 H 2.162657 4.911963 5.487028 4.323015 4.289238 15 H 1.094424 5.487195 4.912021 3.567528 2.479567 16 H 3.698937 1.806553 3.100684 2.516281 4.846497 11 12 13 14 15 11 H 0.000000 12 H 2.234331 0.000000 13 H 3.847775 1.804415 0.000000 14 H 3.858703 3.097555 2.479566 0.000000 15 H 3.097556 3.858704 4.289238 2.369723 0.000000 16 H 3.938237 3.144603 3.237394 3.567380 4.323283 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286290 2.1914720 1.6231121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2623516995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.719233701486E-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=9.27D-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 0.000114615 -0.000026996 -0.000105103 2 6 -0.000385980 0.000261183 0.000031660 3 6 -0.000386019 -0.000261109 0.000031697 4 6 0.000114743 0.000026867 -0.000104931 5 6 0.000291849 -0.000022863 0.000079298 6 6 0.000292060 0.000022937 0.000079572 7 1 0.000144158 0.000177335 -0.000354264 8 1 0.000144125 -0.000177415 -0.000354254 9 1 -0.000209712 -0.000174538 0.000356422 10 1 0.000009530 -0.000001823 -0.000005939 11 1 0.000006214 0.000004007 -0.000036733 12 1 0.000006198 -0.000003967 -0.000036545 13 1 0.000009520 0.000001808 -0.000005967 14 1 0.000029191 0.000004589 0.000034243 15 1 0.000029187 -0.000004646 0.000034430 16 1 -0.000209678 0.000174630 0.000356415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386019 RMS 0.000172961 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 = 0.419893463 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 0.807266 1.505216 0.652466 2 6 0 -2.140668 0.663932 -0.429148 3 6 0 -2.140812 -0.663542 -0.429074 4 6 0 0.807031 -1.505377 0.652444 5 6 0 1.435062 -0.734244 -0.238856 6 6 0 1.435240 0.733997 -0.238800 7 1 0 -2.721266 -1.261599 0.259361 8 1 0 -2.720994 1.262190 0.259222 9 1 0 -1.552777 1.258213 -1.116398 10 1 0 0.833024 2.584461 0.620542 11 1 0 0.220869 1.117123 1.473774 12 1 0 0.220849 -1.117204 1.473867 13 1 0 0.832525 -2.584626 0.620436 14 1 0 2.010959 -1.185026 -1.052993 15 1 0 2.011361 1.184702 -1.052823 16 1 0 -1.553048 -1.258026 -1.116259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.250841 0.000000 3 C 3.816334 1.327475 0.000000 4 C 3.010594 3.816369 3.250868 0.000000 5 C 2.490735 3.844080 3.581627 1.335472 0.000000 6 C 1.335472 3.581657 3.844147 2.490735 1.468241 7 H 4.501149 2.125749 1.080992 3.558486 4.219169 8 H 3.558416 1.080992 2.125749 4.501224 4.637524 9 H 2.959678 1.082173 2.123992 4.041649 3.696910 10 H 1.080024 3.692306 4.527131 4.090045 3.480634 11 H 1.081215 3.066488 3.516978 2.809924 2.799093 12 H 2.809924 3.517197 3.066666 1.081214 2.134102 13 H 4.090045 4.527100 3.692257 1.080024 2.127286 14 H 3.405124 4.587357 4.230652 2.112009 1.094387 15 H 2.112009 4.230782 4.587549 3.405124 2.162641 16 H 4.041656 2.123992 1.082173 2.959640 3.158004 6 7 8 9 10 6 C 0.000000 7 H 4.637577 0.000000 8 H 4.219158 2.523789 0.000000 9 H 3.158042 3.099602 1.804738 0.000000 10 H 2.127286 5.249344 3.809199 3.235419 0.000000 11 H 2.134102 3.973572 3.186022 3.142406 1.804389 12 H 2.799093 3.186208 3.973829 3.936728 3.847758 13 H 3.480634 3.809227 5.249377 4.844963 5.169086 14 H 2.162641 4.911425 5.486543 4.321302 4.289205 15 H 1.094387 5.486709 4.911482 3.565463 2.479506 16 H 3.697020 1.804738 3.099602 2.516239 4.845051 11 12 13 14 15 11 H 0.000000 12 H 2.234326 0.000000 13 H 3.847759 1.804389 0.000000 14 H 3.858609 3.097437 2.479506 0.000000 15 H 3.097437 3.858609 4.289205 2.369728 0.000000 16 H 3.936544 3.142499 3.235265 3.565316 4.321569 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288351 2.1922480 1.6235072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2736508177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.719218868751E-01 A.U. after 9 cycles NFock= 8 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 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 0.000103881 -0.000000545 -0.000083771 2 6 -0.000389188 0.000000355 0.000027693 3 6 -0.000389177 -0.000000281 0.000027710 4 6 0.000104041 0.000000525 -0.000083653 5 6 0.000306427 -0.000000156 0.000059444 6 6 0.000306685 0.000000098 0.000059646 7 1 -0.000103262 0.000000365 -0.000059030 8 1 -0.000103264 -0.000000350 -0.000059033 9 1 0.000037601 -0.000000770 0.000063613 10 1 0.000009913 -0.000000014 -0.000006025 11 1 -0.000007366 0.000000021 -0.000018490 12 1 -0.000007287 -0.000000019 -0.000018428 13 1 0.000009893 0.000000012 -0.000006041 14 1 0.000041707 0.000000016 0.000016341 15 1 0.000041793 -0.000000024 0.000016409 16 1 0.000037604 0.000000768 0.000063616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389188 RMS 0.000109871 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 = 0.0007627008 Magnitude of analytic gradient = 0.0007612067 Magnitude of difference = 0.0000048377 Angle between gradients (degrees)= 0.3460 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 = 0.692678647 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14340 # 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 0.811143 1.505203 0.648990 2 6 0 -2.155975 0.663926 -0.427985 3 6 0 -2.156118 -0.663533 -0.427911 4 6 0 0.810915 -1.505365 0.648973 5 6 0 1.447338 -0.734247 -0.236402 6 6 0 1.447529 0.733999 -0.236337 7 1 0 -2.768211 -1.261634 0.233900 8 1 0 -2.767940 1.262232 0.233760 9 1 0 -1.536576 1.258066 -1.088638 10 1 0 0.837476 2.584461 0.617539 11 1 0 0.216785 1.117137 1.464674 12 1 0 0.216809 -1.117217 1.464801 13 1 0 0.836967 -2.584627 0.617425 14 1 0 2.031123 -1.185022 -1.044976 15 1 0 2.031572 1.184694 -1.044770 16 1 0 -1.536846 -1.257880 -1.088497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266713 0.000000 3 C 3.829853 1.327459 0.000000 4 C 3.010569 3.829896 3.266748 0.000000 5 C 2.490743 3.869814 3.609234 1.335495 0.000000 6 C 1.335495 3.609277 3.869892 2.490743 1.468246 7 H 4.543068 2.126195 1.081840 3.611348 4.274362 8 H 3.611272 1.081840 2.126195 4.543149 4.687809 9 H 2.931248 1.083106 2.124367 4.020766 3.687732 10 H 1.080037 3.707065 4.539167 4.090034 3.480657 11 H 1.081295 3.068802 3.518996 2.809960 2.799204 12 H 2.809960 3.519263 3.069034 1.081294 2.134235 13 H 4.090034 4.539128 3.707005 1.080037 2.127318 14 H 3.405171 4.618558 4.264470 2.112106 1.094438 15 H 2.112106 4.264642 4.618788 3.405171 2.162666 16 H 4.020765 2.124367 1.083106 2.931218 3.147319 6 7 8 9 10 6 C 0.000000 7 H 4.687871 0.000000 8 H 4.274365 2.523867 0.000000 9 H 3.147371 3.100793 1.806933 0.000000 10 H 2.127318 5.285888 3.859353 3.210372 0.000000 11 H 2.134236 4.010431 3.231839 3.100570 1.804422 12 H 2.799204 3.232076 4.010731 3.903380 3.847793 13 H 3.480657 3.859366 5.285913 4.828110 5.169089 14 H 2.162666 4.967394 5.536716 4.324242 4.289261 15 H 1.094439 5.536916 4.967491 3.569172 2.479614 16 H 3.687852 1.806933 3.100793 2.515946 4.828204 11 12 13 14 15 11 H 0.000000 12 H 2.234354 0.000000 13 H 3.847793 1.804421 0.000000 14 H 3.858770 3.097631 2.479613 0.000000 15 H 3.097632 3.858770 4.289261 2.369716 0.000000 16 H 3.903154 3.100714 3.210205 3.568979 4.324545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403250 2.1662297 1.6073839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1251288074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.718470467731E-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=9.24D-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 0.000103467 -0.000029254 -0.000110741 2 6 -0.000358431 0.000285312 0.000038507 3 6 -0.000358463 -0.000285243 0.000038550 4 6 0.000103619 0.000029087 -0.000110519 5 6 0.000274198 -0.000025002 0.000078679 6 6 0.000274453 0.000025126 0.000079034 7 1 0.000186334 0.000194063 -0.000372656 8 1 0.000186300 -0.000194161 -0.000372650 9 1 -0.000247050 -0.000190408 0.000374759 10 1 0.000008362 -0.000001926 -0.000006359 11 1 0.000006576 0.000004226 -0.000038057 12 1 0.000006543 -0.000004171 -0.000037810 13 1 0.000008351 0.000001908 -0.000006394 14 1 0.000026386 0.000004912 0.000035326 15 1 0.000026370 -0.000004987 0.000035573 16 1 -0.000247015 0.000190518 0.000374758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374759 RMS 0.000179102 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 = 0.462020010 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 0.811099 1.505201 0.649066 2 6 0 -2.155521 0.663927 -0.427913 3 6 0 -2.155664 -0.663534 -0.427839 4 6 0 0.810871 -1.505363 0.649049 5 6 0 1.446898 -0.734248 -0.236560 6 6 0 1.447088 0.734000 -0.236496 7 1 0 -2.768703 -1.261623 0.231727 8 1 0 -2.768432 1.262221 0.231586 9 1 0 -1.535184 1.258043 -1.086342 10 1 0 0.837402 2.584460 0.617600 11 1 0 0.217150 1.117135 1.464995 12 1 0 0.217172 -1.117215 1.465121 13 1 0 0.836892 -2.584626 0.617486 14 1 0 2.030304 -1.185025 -1.045354 15 1 0 2.030751 1.184697 -1.045148 16 1 0 -1.535454 -1.257857 -1.086202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.266261 0.000000 3 C 3.829467 1.327460 0.000000 4 C 3.010564 3.829510 3.266296 0.000000 5 C 2.490724 3.868971 3.608329 1.335460 0.000000 6 C 1.335460 3.608372 3.869048 2.490724 1.468248 7 H 4.543619 2.125760 1.080997 3.612052 4.274191 8 H 3.611977 1.080997 2.125760 4.543700 4.687650 9 H 2.928784 1.082276 2.123930 4.018951 3.685670 10 H 1.080038 3.706634 4.538816 4.090030 3.480647 11 H 1.081255 3.068887 3.519069 2.809941 2.799141 12 H 2.809940 3.519335 3.069116 1.081255 2.134153 13 H 4.090030 4.538776 3.706574 1.080038 2.127299 14 H 3.405119 4.617465 4.263286 2.112021 1.094399 15 H 2.112021 4.263456 4.617694 3.405118 2.162648 16 H 4.018950 2.123930 1.082276 2.928753 3.144914 6 7 8 9 10 6 C 0.000000 7 H 4.687712 0.000000 8 H 4.274194 2.523844 0.000000 9 H 3.144966 3.099612 1.804953 0.000000 10 H 2.127299 5.286326 3.859969 3.208109 0.000000 11 H 2.134153 4.011827 3.233582 3.098363 1.804393 12 H 2.799141 3.233816 4.012126 3.901611 3.847776 13 H 3.480647 3.859983 5.286352 4.826581 5.169086 14 H 2.162648 4.966616 5.536014 4.322379 4.289225 15 H 1.094399 5.536213 4.966711 3.566927 2.479547 16 H 3.685791 1.804953 3.099612 2.515900 4.826674 11 12 13 14 15 11 H 0.000000 12 H 2.234350 0.000000 13 H 3.847776 1.804393 0.000000 14 H 3.858668 3.097504 2.479547 0.000000 15 H 3.097504 3.858668 4.289224 2.369722 0.000000 16 H 3.901386 3.098504 3.207943 3.566736 4.322681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405070 2.1671106 1.6078431 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1377134418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.718452983548E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 0.000091312 -0.000000306 -0.000086970 2 6 -0.000361975 0.000000550 0.000033276 3 6 -0.000361955 -0.000000480 0.000033304 4 6 0.000091509 0.000000287 -0.000086822 5 6 0.000290628 -0.000000198 0.000056961 6 6 0.000290948 0.000000144 0.000057218 7 1 -0.000098795 0.000000507 -0.000063304 8 1 -0.000098798 -0.000000493 -0.000063309 9 1 0.000037671 -0.000000926 0.000068687 10 1 0.000008747 0.000000008 -0.000006387 11 1 -0.000007944 0.000000074 -0.000018663 12 1 -0.000007846 -0.000000073 -0.000018586 13 1 0.000008722 -0.000000010 -0.000006408 14 1 0.000039998 0.000000025 0.000016113 15 1 0.000040104 -0.000000033 0.000016198 16 1 0.000037674 0.000000924 0.000068692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361975 RMS 0.000103712 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 = 0.0007207457 Magnitude of analytic gradient = 0.0007185392 Magnitude of difference = 0.0000063807 Angle between gradients (degrees)= 0.4767 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765487848 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40462 # 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 0.814744 1.505198 0.645417 2 6 0 -2.170461 0.663920 -0.426584 3 6 0 -2.170602 -0.663525 -0.426509 4 6 0 0.814525 -1.505360 0.645407 5 6 0 1.459027 -0.734252 -0.234098 6 6 0 1.459233 0.734002 -0.234021 7 1 0 -2.814837 -1.261662 0.204124 8 1 0 -2.814568 1.262267 0.203980 9 1 0 -1.519075 1.257889 -1.056161 10 1 0 0.841587 2.584471 0.614393 11 1 0 0.212846 1.117171 1.455627 12 1 0 0.212923 -1.117251 1.455796 13 1 0 0.841064 -2.584638 0.614268 14 1 0 2.050346 -1.185020 -1.037202 15 1 0 2.050854 1.184688 -1.036949 16 1 0 -1.519343 -1.257704 -1.056017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.281521 0.000000 3 C 3.842483 1.327445 0.000000 4 C 3.010558 3.842536 3.281566 0.000000 5 C 2.490740 3.894242 3.635414 1.335485 0.000000 6 C 1.335485 3.635474 3.894334 2.490740 1.468254 7 H 4.585206 2.126236 1.081899 3.664204 4.328524 8 H 3.664122 1.081899 2.126237 4.585296 4.737259 9 H 2.898835 1.083267 2.124330 3.997070 3.676073 10 H 1.080053 3.720831 4.550411 4.090039 3.480675 11 H 1.081335 3.070555 3.520531 2.810008 2.799269 12 H 2.810007 3.520859 3.070852 1.081334 2.134293 13 H 4.090039 4.550361 3.720756 1.080053 2.127330 14 H 3.405171 4.648295 4.296663 2.112119 1.094452 15 H 2.112120 4.296888 4.648572 3.405171 2.162674 16 H 3.997057 2.124330 1.083267 2.898813 3.133727 6 7 8 9 10 6 C 0.000000 7 H 4.737333 0.000000 8 H 4.328543 2.523929 0.000000 9 H 3.133798 3.100879 1.807284 0.000000 10 H 2.127330 5.322640 3.909493 3.181713 0.000000 11 H 2.134294 4.048700 3.279163 3.054248 1.804427 12 H 2.799269 3.279462 4.049056 3.866657 3.847847 13 H 3.480675 3.909488 5.322655 4.808909 5.169109 14 H 2.162674 5.021631 5.585440 4.325383 4.289281 15 H 1.094453 5.585682 5.021779 3.570732 2.479648 16 H 3.676205 1.807284 3.100879 2.515592 4.809009 11 12 13 14 15 11 H 0.000000 12 H 2.234422 0.000000 13 H 3.847848 1.804426 0.000000 14 H 3.858845 3.097702 2.479647 0.000000 15 H 3.097703 3.858846 4.289281 2.369708 0.000000 16 H 3.866376 3.054453 3.181530 3.570479 4.325731 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525710 2.1421687 1.5922095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9972503152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.717730755974E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-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 0.000098640 -0.000029506 -0.000109895 2 6 -0.000339488 0.000303200 0.000040308 3 6 -0.000339500 -0.000303134 0.000040362 4 6 0.000098818 0.000029295 -0.000109617 5 6 0.000258772 -0.000025364 0.000076672 6 6 0.000259081 0.000025542 0.000077122 7 1 0.000226605 0.000206702 -0.000379800 8 1 0.000226575 -0.000206822 -0.000379803 9 1 -0.000283753 -0.000202017 0.000380867 10 1 0.000007804 -0.000001891 -0.000006394 11 1 0.000007121 0.000004152 -0.000037193 12 1 0.000007072 -0.000004083 -0.000036882 13 1 0.000007791 0.000001869 -0.000006439 14 1 0.000024107 0.000004896 0.000034749 15 1 0.000024079 -0.000004990 0.000035063 16 1 -0.000283724 0.000202151 0.000380879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380879 RMS 0.000184072 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 = 0.511548099 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 0.814703 1.505196 0.645516 2 6 0 -2.169954 0.663921 -0.426509 3 6 0 -2.170095 -0.663525 -0.426433 4 6 0 0.814484 -1.505358 0.645506 5 6 0 1.458527 -0.734253 -0.234284 6 6 0 1.458732 0.734003 -0.234207 7 1 0 -2.815251 -1.261649 0.201728 8 1 0 -2.814982 1.262254 0.201584 9 1 0 -1.517662 1.257866 -1.053648 10 1 0 0.841512 2.584470 0.614473 11 1 0 0.213275 1.117170 1.456023 12 1 0 0.213350 -1.117250 1.456191 13 1 0 0.840990 -2.584637 0.614348 14 1 0 2.049409 -1.185022 -1.037655 15 1 0 2.049914 1.184691 -1.037403 16 1 0 -1.517930 -1.257681 -1.053504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.281030 0.000000 3 C 3.842063 1.327446 0.000000 4 C 3.010554 3.842116 3.281074 0.000000 5 C 2.490720 3.893291 3.634394 1.335449 0.000000 6 C 1.335449 3.634453 3.893382 2.490720 1.468256 7 H 4.585733 2.125773 1.081002 3.664875 4.328214 8 H 3.664794 1.081002 2.125773 4.585823 4.736972 9 H 2.896248 1.082386 2.123867 3.995176 3.673908 10 H 1.080054 3.720360 4.550026 4.090036 3.480664 11 H 1.081296 3.070690 3.520649 2.809990 2.799206 12 H 2.809989 3.520975 3.070985 1.081295 2.134211 13 H 4.090036 4.549977 3.720286 1.080054 2.127311 14 H 3.405119 4.647054 4.295319 2.112034 1.094413 15 H 2.112034 4.295541 4.647329 3.405119 2.162657 16 H 3.995164 2.123867 1.082386 2.896227 3.131197 6 7 8 9 10 6 C 0.000000 7 H 4.737045 0.000000 8 H 4.328233 2.523903 0.000000 9 H 3.131267 3.099623 1.805178 0.000000 10 H 2.127311 5.323055 3.910075 3.179340 0.000000 11 H 2.134211 4.050186 3.281008 3.051948 1.804400 12 H 2.799206 3.281304 4.050540 3.864825 3.847832 13 H 3.480664 3.910071 5.323071 4.807315 5.169108 14 H 2.162657 5.020644 5.584548 4.323420 4.289245 15 H 1.094413 5.584788 5.020789 3.568363 2.479579 16 H 3.674039 1.805178 3.099623 2.515547 4.807415 11 12 13 14 15 11 H 0.000000 12 H 2.234420 0.000000 13 H 3.847833 1.804399 0.000000 14 H 3.858744 3.097575 2.479579 0.000000 15 H 3.097575 3.858744 4.289244 2.369713 0.000000 16 H 3.864546 3.052150 3.179158 3.568114 4.323765 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527251 2.1431294 1.5927191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0108081116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.717711197013E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-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 0.000086280 -0.000000112 -0.000085140 2 6 -0.000343253 0.000000783 0.000033666 3 6 -0.000343219 -0.000000714 0.000033714 4 6 0.000086519 0.000000091 -0.000084960 5 6 0.000275880 -0.000000239 0.000054685 6 6 0.000276273 0.000000188 0.000055008 7 1 -0.000092372 0.000000684 -0.000065762 8 1 -0.000092378 -0.000000671 -0.000065771 9 1 0.000034347 -0.000001078 0.000071053 10 1 0.000008194 0.000000026 -0.000006352 11 1 -0.000007398 0.000000125 -0.000018041 12 1 -0.000007278 -0.000000123 -0.000017943 13 1 0.000008164 -0.000000028 -0.000006378 14 1 0.000037880 0.000000031 0.000015527 15 1 0.000038010 -0.000000039 0.000015634 16 1 0.000034353 0.000001077 0.000071061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343253 RMS 0.000098769 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 = 0.0006871881 Magnitude of analytic gradient = 0.0006842923 Magnitude of difference = 0.0000079404 Angle between gradients (degrees)= 0.6178 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821939097 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66582 # 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 0.818432 1.505200 0.641871 2 6 0 -2.184931 0.663915 -0.425208 3 6 0 -2.185071 -0.663516 -0.425130 4 6 0 0.818224 -1.505363 0.641870 5 6 0 1.470604 -0.734258 -0.231795 6 6 0 1.470829 0.734005 -0.231702 7 1 0 -2.859983 -1.261688 0.172547 8 1 0 -2.859718 1.262300 0.172398 9 1 0 -1.503053 1.257715 -1.022002 10 1 0 0.845737 2.584490 0.611229 11 1 0 0.209270 1.117227 1.446710 12 1 0 0.209416 -1.117306 1.446934 13 1 0 0.845197 -2.584658 0.611089 14 1 0 2.069220 -1.185017 -1.029498 15 1 0 2.069804 1.184682 -1.029183 16 1 0 -1.503317 -1.257530 -1.021853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.296454 0.000000 3 C 3.855236 1.327431 0.000000 4 C 3.010563 3.855303 3.296510 0.000000 5 C 2.490741 3.918575 3.661467 1.335475 0.000000 6 C 1.335475 3.661548 3.918684 2.490741 1.468264 7 H 4.626734 2.126253 1.081912 3.716026 4.381285 8 H 3.715937 1.081912 2.126253 4.626837 4.785530 9 H 2.866883 1.083383 2.124272 3.973839 3.665381 10 H 1.080070 3.734670 4.561730 4.090060 3.480695 11 H 1.081373 3.072745 3.522455 2.810084 2.799346 12 H 2.810082 3.522863 3.073128 1.081371 2.134351 13 H 4.090061 4.561668 3.734576 1.080070 2.127337 14 H 3.405174 4.677768 4.328535 2.112127 1.094465 15 H 2.112128 4.328828 4.678105 3.405174 2.162683 16 H 3.973811 2.124272 1.083383 2.866871 3.121251 6 7 8 9 10 6 C 0.000000 7 H 4.785618 0.000000 8 H 4.381327 2.523988 0.000000 9 H 3.121349 3.100903 1.807526 0.000000 10 H 2.127337 5.358907 3.958681 3.153505 0.000000 11 H 2.134352 4.086935 3.326199 3.007711 1.804433 12 H 2.799346 3.326578 4.087365 3.830003 3.847934 13 H 3.480695 3.958652 5.358911 4.790104 5.169147 14 H 2.162683 5.074232 5.632791 4.327601 4.289298 15 H 1.094466 5.633088 5.074446 3.573610 2.479668 16 H 3.665528 1.807526 3.100903 2.515245 4.790212 11 12 13 14 15 11 H 0.000000 12 H 2.234533 0.000000 13 H 3.847936 1.804432 0.000000 14 H 3.858931 3.097768 2.479667 0.000000 15 H 3.097770 3.858931 4.289298 2.369699 0.000000 16 H 3.829650 3.007994 3.153298 3.573281 4.328007 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0649975 2.1184951 1.5772170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8721350689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.717020741018E-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=1.91D-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=9.19D-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 0.000098964 -0.000028313 -0.000103026 2 6 -0.000326567 0.000305661 0.000037171 3 6 -0.000326539 -0.000305597 0.000037244 4 6 0.000099170 0.000028048 -0.000102685 5 6 0.000243984 -0.000024407 0.000073346 6 6 0.000244359 0.000024649 0.000073913 7 1 0.000252821 0.000208823 -0.000366494 8 1 0.000252804 -0.000208969 -0.000366515 9 1 -0.000307131 -0.000203157 0.000365981 10 1 0.000007732 -0.000001779 -0.000006053 11 1 0.000007920 0.000003867 -0.000034593 12 1 0.000007852 -0.000003781 -0.000034206 13 1 0.000007717 0.000001752 -0.000006110 14 1 0.000022036 0.000004629 0.000032807 15 1 0.000021993 -0.000004746 0.000033203 16 1 -0.000307117 0.000203319 0.000366016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366515 RMS 0.000182880 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 = 0.552937534 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 0.818389 1.505198 0.641982 2 6 0 -2.184386 0.663915 -0.425123 3 6 0 -2.184526 -0.663517 -0.425045 4 6 0 0.818181 -1.505362 0.641981 5 6 0 1.470066 -0.734259 -0.232003 6 6 0 1.470290 0.734006 -0.231911 7 1 0 -2.860344 -1.261675 0.169979 8 1 0 -2.860078 1.262286 0.169830 9 1 0 -1.501625 1.257695 -1.019311 10 1 0 0.845658 2.584490 0.611316 11 1 0 0.209734 1.117227 1.447155 12 1 0 0.209877 -1.117307 1.447377 13 1 0 0.845119 -2.584658 0.611176 14 1 0 2.068213 -1.185020 -1.030005 15 1 0 2.068793 1.184685 -1.029693 16 1 0 -1.501889 -1.257510 -1.019162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.295927 0.000000 3 C 3.854786 1.327432 0.000000 4 C 3.010560 3.854852 3.295982 0.000000 5 C 2.490723 3.917551 3.660371 1.335440 0.000000 6 C 1.335440 3.660451 3.917659 2.490723 1.468265 7 H 4.627251 2.125785 1.081007 3.716680 4.380891 8 H 3.716592 1.081007 2.125785 4.627353 4.785166 9 H 2.864196 1.082496 2.123808 3.971886 3.663152 10 H 1.080071 3.734164 4.561316 4.090059 3.480684 11 H 1.081335 3.072902 3.522593 2.810069 2.799287 12 H 2.810068 3.522996 3.073281 1.081335 2.134273 13 H 4.090059 4.561255 3.734071 1.080071 2.127319 14 H 3.405125 4.676435 4.327093 2.112045 1.094428 15 H 2.112045 4.327382 4.676769 3.405124 2.162667 16 H 3.971857 2.123808 1.082495 2.864184 3.118642 6 7 8 9 10 6 C 0.000000 7 H 4.785253 0.000000 8 H 4.380932 2.523961 0.000000 9 H 3.118738 3.099637 1.805401 0.000000 10 H 2.127319 5.359310 3.959244 3.151042 0.000000 11 H 2.134273 4.088487 3.328115 3.005318 1.804408 12 H 2.799287 3.328489 4.088913 3.828110 3.847923 13 H 3.480684 3.959216 5.359314 4.788463 5.169147 14 H 2.162667 5.073116 5.631782 4.325588 4.289263 15 H 1.094428 5.632075 5.073327 3.571179 2.479601 16 H 3.663297 1.805401 3.099637 2.515205 4.788569 11 12 13 14 15 11 H 0.000000 12 H 2.234533 0.000000 13 H 3.847925 1.804407 0.000000 14 H 3.858835 3.097648 2.479601 0.000000 15 H 3.097648 3.858835 4.289262 2.369704 0.000000 16 H 3.827760 3.005597 3.150836 3.570854 4.325990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651281 2.1195036 1.5777582 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8861654813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.717001016336E-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 0.000087302 0.000000025 -0.000078405 2 6 -0.000330333 0.000001034 0.000029331 3 6 -0.000330276 -0.000000965 0.000029416 4 6 0.000087593 -0.000000050 -0.000078189 5 6 0.000260862 -0.000000267 0.000052210 6 6 0.000261349 0.000000219 0.000052618 7 1 -0.000084115 0.000000870 -0.000065657 8 1 -0.000084124 -0.000000859 -0.000065670 9 1 0.000028224 -0.000001199 0.000070075 10 1 0.000008131 0.000000037 -0.000005925 11 1 -0.000005886 0.000000163 -0.000016622 12 1 -0.000005739 -0.000000162 -0.000016501 13 1 0.000008093 -0.000000040 -0.000005959 14 1 0.000035261 0.000000034 0.000014527 15 1 0.000035422 -0.000000040 0.000014661 16 1 0.000028234 0.000001200 0.000070090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330333 RMS 0.000094348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569878 Magnitude of analytic gradient = 0.0006536599 Magnitude of difference = 0.0000090720 Angle between gradients (degrees)= 0.7379 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 = 0.855928457 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92697 # 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 0.822498 1.505206 0.638521 2 6 0 -2.199760 0.663909 -0.424031 3 6 0 -2.199896 -0.663508 -0.423947 4 6 0 0.822306 -1.505371 0.638530 5 6 0 1.482157 -0.734265 -0.229487 6 6 0 1.482407 0.734010 -0.229373 7 1 0 -2.903302 -1.261709 0.139839 8 1 0 -2.903043 1.262326 0.139680 9 1 0 -1.489601 1.257556 -0.987176 10 1 0 0.850211 2.584513 0.608206 11 1 0 0.206528 1.117299 1.438236 12 1 0 0.206765 -1.117379 1.438533 13 1 0 0.849649 -2.584683 0.608045 14 1 0 2.087645 -1.185016 -1.022007 15 1 0 2.088328 1.184678 -1.021611 16 1 0 -1.489857 -1.257371 -0.987017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.312226 0.000000 3 C 3.868724 1.327417 0.000000 4 C 3.010578 3.868811 3.312295 0.000000 5 C 2.490746 3.943253 3.687863 1.335463 0.000000 6 C 1.335463 3.687975 3.943383 2.490746 1.468275 7 H 4.667557 2.126247 1.081887 3.766725 4.432476 8 H 3.766629 1.081887 2.126247 4.667679 4.832457 9 H 2.837257 1.083455 2.124201 3.952417 3.656882 10 H 1.080088 3.749208 4.573635 4.090092 3.480714 11 H 1.081405 3.076333 3.525603 2.810180 2.799431 12 H 2.810178 3.526116 3.076824 1.081403 2.134406 13 H 4.090093 4.573557 3.749086 1.080088 2.127339 14 H 3.405179 4.707222 4.360350 2.112130 1.094477 15 H 2.112131 4.360734 4.707638 3.405179 2.162694 16 H 3.952366 2.124201 1.083455 2.837253 3.111327 6 7 8 9 10 6 C 0.000000 7 H 4.832561 0.000000 8 H 4.432549 2.524036 0.000000 9 H 3.111462 3.100872 1.807663 0.000000 10 H 2.127339 5.394595 4.006821 3.127424 0.000000 11 H 2.134408 4.125113 3.372939 2.962963 1.804438 12 H 2.799431 3.373418 4.125642 3.795002 3.848048 13 H 3.480715 4.006759 5.394585 4.772800 5.169196 14 H 2.162693 5.124970 5.678554 4.331750 4.289311 15 H 1.094478 5.678921 5.125271 3.578836 2.479672 16 H 3.657045 1.807663 3.100873 2.514927 4.772916 11 12 13 14 15 11 H 0.000000 12 H 2.234678 0.000000 13 H 3.848050 1.804436 0.000000 14 H 3.859022 3.097828 2.479672 0.000000 15 H 3.097831 3.859022 4.289310 2.369694 0.000000 16 H 3.794553 2.963345 3.127182 3.578405 4.332229 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772191 2.0945387 1.5620947 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7436041797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.716350355194E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-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 0.000102420 -0.000025729 -0.000090891 2 6 -0.000316653 0.000294989 0.000029917 3 6 -0.000316554 -0.000294923 0.000030017 4 6 0.000102663 0.000025398 -0.000090477 5 6 0.000228851 -0.000022151 0.000068375 6 6 0.000229309 0.000022468 0.000069088 7 1 0.000264370 0.000201868 -0.000337430 8 1 0.000264379 -0.000202053 -0.000337481 9 1 -0.000316162 -0.000195490 0.000335282 10 1 0.000007986 -0.000001598 -0.000005378 11 1 0.000008704 0.000003394 -0.000030504 12 1 0.000008614 -0.000003289 -0.000030026 13 1 0.000007966 0.000001565 -0.000005451 14 1 0.000020172 0.000004124 0.000029557 15 1 0.000020114 -0.000004268 0.000030050 16 1 -0.000316179 0.000195694 0.000335354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337481 RMS 0.000175932 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 = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579987656 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 0.822449 1.505206 0.638630 2 6 0 -2.199204 0.663910 -0.423934 3 6 0 -2.199341 -0.663508 -0.423851 4 6 0 0.822255 -1.505371 0.638639 5 6 0 1.481615 -0.734265 -0.229704 6 6 0 1.481864 0.734011 -0.229591 7 1 0 -2.903622 -1.261695 0.137174 8 1 0 -2.903363 1.262312 0.137015 9 1 0 -1.488196 1.257541 -0.984373 10 1 0 0.850124 2.584515 0.608286 11 1 0 0.206984 1.117301 1.438691 12 1 0 0.207216 -1.117382 1.438985 13 1 0 0.849563 -2.584684 0.608127 14 1 0 2.086639 -1.185018 -1.022532 15 1 0 2.087316 1.184680 -1.022139 16 1 0 -1.488453 -1.257355 -0.984214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.311677 0.000000 3 C 3.868255 1.327418 0.000000 4 C 3.010577 3.868340 3.311746 0.000000 5 C 2.490730 3.942214 3.686751 1.335432 0.000000 6 C 1.335432 3.686861 3.942342 2.490730 1.468276 7 H 4.668062 2.125794 1.081013 3.767360 4.432052 8 H 3.767265 1.081013 2.125794 4.668182 4.832064 9 H 2.834529 1.082600 2.123756 3.950447 3.654668 10 H 1.080089 3.748681 4.573204 4.090093 3.480705 11 H 1.081372 3.076472 3.525726 2.810169 2.799380 12 H 2.810168 3.526233 3.076958 1.081371 2.134337 13 H 4.090094 4.573127 3.748561 1.080090 2.127322 14 H 3.405135 4.705880 4.358900 2.112056 1.094444 15 H 2.112056 4.359278 4.706290 3.405134 2.162678 16 H 3.950396 2.123756 1.082600 2.834525 3.108732 6 7 8 9 10 6 C 0.000000 7 H 4.832168 0.000000 8 H 4.432123 2.524008 0.000000 9 H 3.108864 3.099653 1.805611 0.000000 10 H 2.127322 5.394987 4.007366 3.124927 0.000000 11 H 2.134337 4.126674 3.374855 2.960497 1.804416 12 H 2.799380 3.375329 4.127198 3.793065 3.848042 13 H 3.480705 4.007305 5.394977 4.771149 5.169199 14 H 2.162679 5.123817 5.677508 4.329780 4.289279 15 H 1.094444 5.677871 5.124113 3.576454 2.479610 16 H 3.654829 1.805611 3.099653 2.514896 4.771264 11 12 13 14 15 11 H 0.000000 12 H 2.234683 0.000000 13 H 3.848044 1.804415 0.000000 14 H 3.858937 3.097720 2.479611 0.000000 15 H 3.097721 3.858937 4.289278 2.369698 0.000000 16 H 3.792620 2.960874 3.124687 3.576029 4.330253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773393 2.0955474 1.5626390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7575284963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.716332140719E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092274 0.000000092 -0.000067595 2 6 -0.000320180 0.000001214 0.000021410 3 6 -0.000320087 -0.000001141 0.000021550 4 6 0.000092625 -0.000000125 -0.000067340 5 6 0.000244551 -0.000000268 0.000049160 6 6 0.000245151 0.000000226 0.000049670 7 1 -0.000074669 0.000000997 -0.000062788 8 1 -0.000074684 -0.000000988 -0.000062810 9 1 0.000020482 -0.000001236 0.000065792 10 1 0.000008395 0.000000042 -0.000005162 11 1 -0.000003692 0.000000179 -0.000014528 12 1 -0.000003513 -0.000000181 -0.000014380 13 1 0.000008348 -0.000000044 -0.000005204 14 1 0.000032152 0.000000030 0.000013121 15 1 0.000032348 -0.000000035 0.000013288 16 1 0.000020499 0.000001240 0.000065816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320180 RMS 0.000089965 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 = 0.0006265650 Magnitude of analytic gradient = 0.0006232931 Magnitude of difference = 0.0000093246 Angle between gradients (degrees)= 0.8006 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872939848 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18803 # 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 0.827175 1.505214 0.635513 2 6 0 -2.215235 0.663905 -0.423200 3 6 0 -2.215365 -0.663499 -0.423108 4 6 0 0.827002 -1.505381 0.635537 5 6 0 1.493743 -0.734272 -0.227177 6 6 0 1.494027 0.734015 -0.227034 7 1 0 -2.944571 -1.261722 0.106743 8 1 0 -2.944323 1.262345 0.106568 9 1 0 -1.479502 1.257422 -0.952701 10 1 0 0.855237 2.584539 0.605469 11 1 0 0.204997 1.117381 1.430481 12 1 0 0.205353 -1.117463 1.430873 13 1 0 0.854644 -2.584710 0.605280 14 1 0 2.105521 -1.185018 -1.014871 15 1 0 2.106334 1.184677 -1.014366 16 1 0 -1.479747 -1.257234 -0.952524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.329404 0.000000 3 C 3.883432 1.327404 0.000000 4 C 3.010595 3.883546 3.329488 0.000000 5 C 2.490752 3.968607 3.714954 1.335450 0.000000 6 C 1.335451 3.715107 3.968763 2.490752 1.468287 7 H 4.707611 2.126219 1.081829 3.816249 4.482002 8 H 3.816146 1.081829 2.126220 4.707760 4.877940 9 H 2.811510 1.083484 2.124123 3.933896 3.651495 10 H 1.080107 3.764942 4.586536 4.090128 3.480732 11 H 1.081431 3.082093 3.530649 2.810286 2.799520 12 H 2.810284 3.531303 3.082726 1.081429 2.134459 13 H 4.090129 4.586439 3.764783 1.080107 2.127335 14 H 3.405185 4.736826 4.392291 2.112129 1.094489 15 H 2.112130 4.392794 4.737344 3.405184 2.162706 16 H 3.933811 2.124124 1.083484 2.811512 3.105038 6 7 8 9 10 6 C 0.000000 7 H 4.878065 0.000000 8 H 4.482117 2.524066 0.000000 9 H 3.105225 3.100796 1.807699 0.000000 10 H 2.127335 5.429639 4.053857 3.104858 0.000000 11 H 2.134461 4.163195 3.419354 2.921764 1.804441 12 H 2.799519 3.419963 4.163860 3.763010 3.848176 13 H 3.480732 4.053748 5.429613 4.757890 5.169249 14 H 2.162706 5.173715 5.722598 4.338406 4.289320 15 H 1.094490 5.723058 5.174134 3.587104 2.479662 16 H 3.651676 1.807699 3.100796 2.514656 4.758015 11 12 13 14 15 11 H 0.000000 12 H 2.234845 0.000000 13 H 3.848179 1.804438 0.000000 14 H 3.859116 3.097881 2.479661 0.000000 15 H 3.097884 3.859116 4.289319 2.369695 0.000000 16 H 3.762429 2.922272 3.104565 3.586537 4.338978 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888720 2.0698228 1.5466259 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6067185585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.715728086253E-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 0.000106552 -0.000022167 -0.000075335 2 6 -0.000306328 0.000273052 0.000020182 3 6 -0.000306119 -0.000272982 0.000020326 4 6 0.000106845 0.000021758 -0.000074836 5 6 0.000212554 -0.000018946 0.000061815 6 6 0.000213124 0.000019348 0.000062709 7 1 0.000260520 0.000186998 -0.000297279 8 1 0.000260574 -0.000187239 -0.000297375 9 1 -0.000309782 -0.000180421 0.000293926 10 1 0.000008350 -0.000001378 -0.000004476 11 1 0.000009271 0.000002812 -0.000025535 12 1 0.000009165 -0.000002687 -0.000024952 13 1 0.000008324 0.000001340 -0.000004569 14 1 0.000018434 0.000003461 0.000025371 15 1 0.000018365 -0.000003635 0.000025978 16 1 -0.000309848 0.000180685 0.000294049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309848 RMS 0.000163798 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 = 0.587886874 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 0.827115 1.505215 0.635608 2 6 0 -2.214694 0.663905 -0.423091 3 6 0 -2.214825 -0.663499 -0.422999 4 6 0 0.826941 -1.505382 0.635631 5 6 0 1.493229 -0.734272 -0.227391 6 6 0 1.493511 0.734015 -0.227250 7 1 0 -2.944869 -1.261709 0.104053 8 1 0 -2.944621 1.262331 0.103878 9 1 0 -1.478151 1.257411 -0.949852 10 1 0 0.855141 2.584541 0.605533 11 1 0 0.205411 1.117386 1.430909 12 1 0 0.205759 -1.117468 1.431298 13 1 0 0.854549 -2.584713 0.605345 14 1 0 2.104576 -1.185019 -1.015380 15 1 0 2.105382 1.184678 -1.014879 16 1 0 -1.478395 -1.257223 -0.949675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.328852 0.000000 3 C 3.882959 1.327404 0.000000 4 C 3.010597 3.883071 3.328934 0.000000 5 C 2.490739 3.967605 3.713884 1.335424 0.000000 6 C 1.335424 3.714035 3.967760 2.490739 1.468288 7 H 4.708108 2.125800 1.081019 3.816871 4.481602 8 H 3.816769 1.081019 2.125800 4.708256 4.877569 9 H 2.808797 1.082693 2.123714 3.931950 3.649363 10 H 1.080108 3.764412 4.586102 4.090131 3.480724 11 H 1.081403 3.082186 3.530732 2.810281 2.799477 12 H 2.810280 3.531380 3.082812 1.081402 2.134401 13 H 4.090132 4.586006 3.764254 1.080108 2.127320 14 H 3.405147 4.735548 4.390913 2.112065 1.094460 15 H 2.112065 4.391410 4.736061 3.405146 2.162693 16 H 3.931866 2.123714 1.082693 2.808799 3.102535 6 7 8 9 10 6 C 0.000000 7 H 4.877693 0.000000 8 H 4.481716 2.524039 0.000000 9 H 3.102720 3.099669 1.805798 0.000000 10 H 2.127320 5.430027 4.054391 3.102377 0.000000 11 H 2.134401 4.164721 3.421216 2.919249 1.804422 12 H 2.799477 3.421819 4.165379 3.761048 3.848175 13 H 3.480724 4.054283 5.430001 4.756263 5.169254 14 H 2.162693 5.172611 5.721595 4.336553 4.289292 15 H 1.094461 5.722050 5.173025 3.584861 2.479608 16 H 3.649542 1.805798 3.099668 2.514635 4.756387 11 12 13 14 15 11 H 0.000000 12 H 2.234853 0.000000 13 H 3.848177 1.804421 0.000000 14 H 3.859045 3.097789 2.479608 0.000000 15 H 3.097790 3.859045 4.289291 2.369698 0.000000 16 H 3.760472 2.919750 3.102087 3.584301 4.337119 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889948 2.0707870 1.5471463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6200038917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.715712570706E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098466 0.000000080 -0.000054362 2 6 -0.000309513 0.000001304 0.000011747 3 6 -0.000309366 -0.000001223 0.000011971 4 6 0.000098897 -0.000000126 -0.000054060 5 6 0.000226322 -0.000000245 0.000045283 6 6 0.000227069 0.000000207 0.000045929 7 1 -0.000064937 0.000001048 -0.000057763 8 1 -0.000064961 -0.000001041 -0.000057798 9 1 0.000012582 -0.000001196 0.000059142 10 1 0.000008771 0.000000038 -0.000004182 11 1 -0.000001222 0.000000174 -0.000012025 12 1 -0.000001001 -0.000000178 -0.000011843 13 1 0.000008713 -0.000000041 -0.000004237 14 1 0.000028664 0.000000021 0.000011404 15 1 0.000028908 -0.000000025 0.000011614 16 1 0.000012607 0.000001203 0.000059180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309513 RMS 0.000085259 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 = 0.0005934850 Magnitude of analytic gradient = 0.0005906944 Magnitude of difference = 0.0000087801 Angle between gradients (degrees)= 0.8056 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 = 0.869056220 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44903 # 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 0.832590 1.505219 0.632960 2 6 0 -2.231475 0.663901 -0.422806 3 6 0 -2.231595 -0.663491 -0.422699 4 6 0 0.832443 -1.505389 0.633001 5 6 0 1.505349 -0.734279 -0.224891 6 6 0 1.505679 0.734020 -0.224709 7 1 0 -2.983757 -1.261726 0.073852 8 1 0 -2.983528 1.262353 0.073648 9 1 0 -1.473007 1.257316 -0.919316 10 1 0 0.860944 2.584561 0.603134 11 1 0 0.204912 1.117465 1.423656 12 1 0 0.205429 -1.117551 1.424179 13 1 0 0.860309 -2.584736 0.602904 14 1 0 2.122702 -1.185022 -1.008239 15 1 0 2.123694 1.184680 -1.007583 16 1 0 -1.473232 -1.257125 -0.919108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.348276 0.000000 3 C 3.899609 1.327391 0.000000 4 C 3.010608 3.899761 3.348377 0.000000 5 C 2.490756 3.994738 3.742845 1.335437 0.000000 6 C 1.335438 3.743057 3.994929 2.490756 1.468299 7 H 4.746903 2.126178 1.081756 3.864635 4.529848 8 H 3.864527 1.081756 2.126179 4.747095 4.921959 9 H 2.790482 1.083483 2.124049 3.918843 3.649560 10 H 1.080126 3.782135 4.600649 4.090158 3.480744 11 H 1.081450 3.090489 3.537993 2.810390 2.799607 12 H 2.810388 3.538845 3.091313 1.081447 2.134507 13 H 4.090160 4.600527 3.781920 1.080126 2.127325 14 H 3.405191 4.766561 4.424336 2.112125 1.094499 15 H 2.112127 4.425005 4.767218 3.405190 2.162721 16 H 3.918708 2.124049 1.083484 2.790487 3.102781 6 7 8 9 10 6 C 0.000000 7 H 4.922110 0.000000 8 H 4.530026 2.524079 0.000000 9 H 3.103045 3.100696 1.807671 0.000000 10 H 2.127324 5.464045 4.099823 3.086545 0.000000 11 H 2.134510 4.201205 3.465496 2.885219 1.804440 12 H 2.799606 3.466277 4.202062 3.734851 3.848304 13 H 3.480745 4.099646 5.463999 4.745828 5.169297 14 H 2.162720 5.220414 5.764868 4.347649 4.289326 15 H 1.094500 5.765454 5.220997 3.598518 2.479640 16 H 3.649761 1.807671 3.100698 2.514441 4.745961 11 12 13 14 15 11 H 0.000000 12 H 2.235016 0.000000 13 H 3.848307 1.804437 0.000000 14 H 3.859207 3.097926 2.479640 0.000000 15 H 3.097930 3.859207 4.289325 2.369703 0.000000 16 H 3.734084 2.885893 3.086177 3.597761 4.348347 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996712 2.0441880 1.5307509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4589746423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.715158970229E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000109036 -0.000018048 -0.000058627 2 6 -0.000292833 0.000245750 0.000010072 3 6 -0.000292466 -0.000245668 0.000010279 4 6 0.000109407 0.000017538 -0.000058015 5 6 0.000194816 -0.000015179 0.000053949 6 6 0.000195545 0.000015684 0.000055083 7 1 0.000246428 0.000168226 -0.000254078 8 1 0.000246552 -0.000168550 -0.000254236 9 1 -0.000292927 -0.000161984 0.000250121 10 1 0.000008621 -0.000001137 -0.000003488 11 1 0.000009442 0.000002199 -0.000020313 12 1 0.000009323 -0.000002049 -0.000019596 13 1 0.000008587 0.000001093 -0.000003607 14 1 0.000016807 0.000002717 0.000020696 15 1 0.000016730 -0.000002928 0.000021450 16 1 -0.000293067 0.000162338 0.000250311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293067 RMS 0.000149003 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 = 0.573581870 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 0.832523 1.505222 0.633035 2 6 0 -2.230973 0.663901 -0.422691 3 6 0 -2.231094 -0.663491 -0.422584 4 6 0 0.832375 -1.505391 0.633076 5 6 0 1.504885 -0.734279 -0.225092 6 6 0 1.505213 0.734020 -0.224911 7 1 0 -2.984032 -1.261714 0.071210 8 1 0 -2.983803 1.262341 0.071006 9 1 0 -1.471754 1.257310 -0.916500 10 1 0 0.860843 2.584564 0.603177 11 1 0 0.205264 1.117471 1.424036 12 1 0 0.205773 -1.117557 1.424554 13 1 0 0.860210 -2.584739 0.602948 14 1 0 2.121860 -1.185023 -1.008706 15 1 0 2.122844 1.184681 -1.008055 16 1 0 -1.471979 -1.257117 -0.916292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.347743 0.000000 3 C 3.899152 1.327392 0.000000 4 C 3.010613 3.899304 3.347843 0.000000 5 C 2.490746 3.993819 3.741864 1.335416 0.000000 6 C 1.335416 3.742074 3.994007 2.490746 1.468300 7 H 4.747386 2.125801 1.081027 3.865234 4.529499 8 H 3.865128 1.081027 2.125801 4.747576 4.921634 9 H 2.787868 1.082772 2.123683 3.916978 3.647582 10 H 1.080127 3.781623 4.600230 4.090164 3.480739 11 H 1.081428 3.090530 3.538032 2.810390 2.799574 12 H 2.810389 3.538875 3.091345 1.081426 2.134461 13 H 4.090165 4.600110 3.781411 1.080127 2.127312 14 H 3.405161 4.765406 4.423092 2.112073 1.094477 15 H 2.112073 4.423753 4.766056 3.405160 2.162710 16 H 3.916843 2.123682 1.082772 2.787871 3.100457 6 7 8 9 10 6 C 0.000000 7 H 4.921785 0.000000 8 H 4.529675 2.524055 0.000000 9 H 3.100719 3.099684 1.805958 0.000000 10 H 2.127312 5.464422 4.100339 3.084157 0.000000 11 H 2.134462 4.202651 3.467251 2.882716 1.804426 12 H 2.799574 3.468023 4.203499 3.732911 3.848309 13 H 3.480739 4.100163 5.464377 4.744272 5.169303 14 H 2.162710 5.219410 5.763954 4.345982 4.289303 15 H 1.094477 5.764534 5.219986 3.596498 2.479595 16 H 3.647781 1.805959 3.099684 2.514428 4.744403 11 12 13 14 15 11 H 0.000000 12 H 2.235029 0.000000 13 H 3.848312 1.804424 0.000000 14 H 3.859152 3.097853 2.479595 0.000000 15 H 3.097854 3.859152 4.289301 2.369705 0.000000 16 H 3.732151 2.883382 3.083792 3.595750 4.346672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998014 2.0450681 1.5312247 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4711979210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.715146405290E-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 0.000103245 0.000000012 -0.000040722 2 6 -0.000295678 0.000001284 0.000002354 3 6 -0.000295458 -0.000001189 0.000002696 4 6 0.000103790 -0.000000076 -0.000040354 5 6 0.000206128 -0.000000208 0.000040562 6 6 0.000207075 0.000000175 0.000041392 7 1 -0.000055778 0.000001009 -0.000051669 8 1 -0.000055814 -0.000001004 -0.000051723 9 1 0.000005818 -0.000001084 0.000051543 10 1 0.000009055 0.000000029 -0.000003140 11 1 0.000001104 0.000000152 -0.000009445 12 1 0.000001384 -0.000000158 -0.000009214 13 1 0.000008981 -0.000000034 -0.000003213 14 1 0.000024991 0.000000010 0.000009533 15 1 0.000025301 -0.000000012 0.000009801 16 1 0.000005856 0.000001096 0.000051601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295678 RMS 0.000079969 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 = 0.0005561368 Magnitude of analytic gradient = 0.0005540384 Magnitude of difference = 0.0000076876 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 = 0.854661804 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 = 10.71002 # 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 0.838759 1.505219 0.630914 2 6 0 -2.248441 0.663899 -0.422878 3 6 0 -2.248545 -0.663482 -0.422746 4 6 0 0.838650 -1.505393 0.630981 5 6 0 1.516907 -0.734286 -0.222669 6 6 0 1.517303 0.734025 -0.222429 7 1 0 -3.020981 -1.261723 0.041467 8 1 0 -3.020783 1.262355 0.041216 9 1 0 -1.469898 1.257239 -0.887343 10 1 0 0.867359 2.584577 0.601266 11 1 0 0.206332 1.117543 1.417873 12 1 0 0.207079 -1.117635 1.418582 13 1 0 0.866665 -2.584757 0.600975 14 1 0 2.139044 -1.185031 -1.002236 15 1 0 2.140290 1.184689 -1.001365 16 1 0 -1.470091 -1.257038 -0.887086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.368842 0.000000 3 C 3.917258 1.327381 0.000000 4 C 3.010612 3.917470 3.368965 0.000000 5 C 2.490757 4.021549 3.771429 1.335424 0.000000 6 C 1.335424 3.771727 4.021786 2.490757 1.468311 7 H 4.785500 2.126136 1.081685 3.911988 4.576067 8 H 3.911878 1.081686 2.126137 4.785757 4.964559 9 H 2.774256 1.083472 2.123985 3.907280 3.650886 10 H 1.080144 3.800800 4.615988 4.090179 3.480752 11 H 1.081462 3.101623 3.547725 2.810484 2.799689 12 H 2.810481 3.548862 3.102714 1.081459 2.134552 13 H 4.090180 4.615834 3.800505 1.080144 2.127309 14 H 3.405197 4.796271 4.456317 2.112120 1.094508 15 H 2.112122 4.457223 4.797126 3.405196 2.162739 16 H 3.907067 2.123986 1.083472 2.774255 3.104332 6 7 8 9 10 6 C 0.000000 7 H 4.964743 0.000000 8 H 4.576337 2.524077 0.000000 9 H 3.104711 3.100599 1.807621 0.000000 10 H 2.127309 5.497871 4.144825 3.072548 0.000000 11 H 2.134554 4.239216 3.511471 2.853644 1.804437 12 H 2.799687 3.512489 4.240352 3.710738 3.848422 13 H 3.480752 4.144546 5.497804 4.736618 5.169334 14 H 2.162738 5.265078 5.805368 4.359168 4.289329 15 H 1.094510 5.806131 5.265898 3.612717 2.479610 16 H 3.651112 1.807621 3.100602 2.514277 4.736757 11 12 13 14 15 11 H 0.000000 12 H 2.235179 0.000000 13 H 3.848426 1.804433 0.000000 14 H 3.859294 3.097965 2.479610 0.000000 15 H 3.097969 3.859293 4.289328 2.369720 0.000000 16 H 3.709699 2.854547 3.072066 3.611688 4.360039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094569 2.0177530 1.5145424 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3003642953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.714644253395E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 0.000108511 -0.000013931 -0.000042893 2 6 -0.000274870 0.000219092 0.000001373 3 6 -0.000274278 -0.000218990 0.000001673 4 6 0.000109005 0.000013288 -0.000042121 5 6 0.000175727 -0.000011376 0.000045390 6 6 0.000176687 0.000012010 0.000046860 7 1 0.000229045 0.000149734 -0.000214507 8 1 0.000229271 -0.000150184 -0.000214750 9 1 -0.000272397 -0.000144168 0.000210423 10 1 0.000008666 -0.000000899 -0.000002542 11 1 0.000009226 0.000001635 -0.000015438 12 1 0.000009101 -0.000001455 -0.000014542 13 1 0.000008619 0.000000846 -0.000002696 14 1 0.000015204 0.000001991 0.000016059 15 1 0.000015128 -0.000002248 0.000017009 16 1 -0.000272645 0.000144656 0.000210701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274870 RMS 0.000134154 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 = 0.542754497 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 0.838689 1.505222 0.630972 2 6 0 -2.247988 0.663899 -0.422761 3 6 0 -2.248092 -0.663482 -0.422629 4 6 0 0.838578 -1.505396 0.631037 5 6 0 1.516499 -0.734286 -0.222851 6 6 0 1.516891 0.734025 -0.222614 7 1 0 -3.021224 -1.261713 0.038920 8 1 0 -3.021025 1.262343 0.038669 9 1 0 -1.468772 1.257236 -0.884615 10 1 0 0.867257 2.584581 0.601291 11 1 0 0.206625 1.117551 1.418202 12 1 0 0.207362 -1.117644 1.418905 13 1 0 0.866566 -2.584761 0.601002 14 1 0 2.138313 -1.185031 -1.002652 15 1 0 2.139549 1.184689 -1.001788 16 1 0 -1.468965 -1.257034 -0.884358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.368345 0.000000 3 C 3.916832 1.327381 0.000000 4 C 3.010618 3.917042 3.368466 0.000000 5 C 2.490751 4.020727 3.770553 1.335407 0.000000 6 C 1.335407 3.770847 4.020962 2.490750 1.468312 7 H 4.785956 2.125800 1.081036 3.912550 4.575765 8 H 3.912442 1.081036 2.125800 4.786211 4.964277 9 H 2.771800 1.082837 2.123660 3.905535 3.649101 10 H 1.080145 3.800323 4.615596 4.090186 3.480748 11 H 1.081445 3.101623 3.547728 2.810489 2.799666 12 H 2.810487 3.548854 3.102703 1.081444 2.134517 13 H 4.090188 4.615444 3.800029 1.080145 2.127300 14 H 3.405175 4.795253 4.455221 2.112081 1.094492 15 H 2.112081 4.456117 4.796099 3.405173 2.162730 16 H 3.905323 2.123660 1.082837 2.771797 3.102233 6 7 8 9 10 6 C 0.000000 7 H 4.964460 0.000000 8 H 4.576032 2.524056 0.000000 9 H 3.102608 3.099699 1.806093 0.000000 10 H 2.127299 5.498229 4.145310 3.070308 0.000000 11 H 2.134518 4.240557 3.513090 2.851216 1.804427 12 H 2.799666 3.514097 4.241682 3.708866 3.848431 13 H 3.480748 4.145033 5.498162 4.735167 5.169342 14 H 2.162730 5.264178 5.804546 4.357713 4.289312 15 H 1.094492 5.805302 5.264989 3.610952 2.479574 16 H 3.649323 1.806093 3.099698 2.514270 4.735303 11 12 13 14 15 11 H 0.000000 12 H 2.235195 0.000000 13 H 3.848435 1.804424 0.000000 14 H 3.859254 3.097911 2.479575 0.000000 15 H 3.097912 3.859253 4.289309 2.369721 0.000000 16 H 3.707835 2.852108 3.069830 3.609935 4.358575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095905 2.0185349 1.5149624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3113801785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.714634190715E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104928 -0.000000077 -0.000028313 2 6 -0.000277456 0.000001203 -0.000005317 3 6 -0.000277131 -0.000001084 -0.000004814 4 6 0.000105643 -0.000000014 -0.000027847 5 6 0.000184440 -0.000000171 0.000035195 6 6 0.000185675 0.000000142 0.000036287 7 1 -0.000047637 0.000000918 -0.000045599 8 1 -0.000047690 -0.000000917 -0.000045679 9 1 0.000000821 -0.000000945 0.000044294 10 1 0.000009107 0.000000018 -0.000002171 11 1 0.000002994 0.000000122 -0.000007061 12 1 0.000003360 -0.000000134 -0.000006762 13 1 0.000009013 -0.000000025 -0.000002268 14 1 0.000021327 0.000000001 0.000007664 15 1 0.000021730 -0.000000001 0.000008013 16 1 0.000000876 0.000000964 0.000044379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277456 RMS 0.000073968 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 = 0.0005139320 Magnitude of analytic gradient = 0.0005124639 Magnitude of difference = 0.0000065064 Angle between gradients (degrees)= 0.7077 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 = 0.847909913 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97105 # 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 0.845618 1.505212 0.629384 2 6 0 -2.265993 0.663899 -0.423388 3 6 0 -2.266071 -0.663473 -0.423215 4 6 0 0.845566 -1.505393 0.629486 5 6 0 1.528323 -0.734293 -0.220555 6 6 0 1.528815 0.734030 -0.220231 7 1 0 -3.056477 -1.261717 0.009553 8 1 0 -3.056328 1.262350 0.009226 9 1 0 -1.469647 1.257186 -0.856673 10 1 0 0.874432 2.584586 0.599885 11 1 0 0.209186 1.117613 1.413153 12 1 0 0.210274 -1.117717 1.414136 13 1 0 0.873653 -2.584773 0.599504 14 1 0 2.154415 -1.185042 -0.996959 15 1 0 2.156038 1.184702 -0.995768 16 1 0 -1.469788 -1.256968 -0.856336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.390908 0.000000 3 C 3.936213 1.327372 0.000000 4 C 3.010605 3.936517 3.391060 0.000000 5 C 2.490756 4.048817 3.800462 1.335411 0.000000 6 C 1.335411 3.800889 4.049120 2.490755 1.468323 7 H 4.823528 2.126099 1.081631 3.958488 4.620770 8 H 3.958379 1.081632 2.126102 4.823888 5.005838 9 H 2.762306 1.083463 2.123937 3.898810 3.654923 10 H 1.080161 3.820785 4.632428 4.090188 3.480755 11 H 1.081468 3.115325 3.559693 2.810564 2.799764 12 H 2.810561 3.561257 3.116807 1.081464 2.134592 13 H 4.090190 4.632229 3.820368 1.080162 2.127291 14 H 3.405203 4.825720 4.487975 2.112116 1.094518 15 H 2.112119 4.489233 4.826864 3.405202 2.162759 16 H 3.898475 2.123939 1.083465 2.762289 3.109032 6 7 8 9 10 6 C 0.000000 7 H 5.006066 0.000000 8 H 4.621180 2.524067 0.000000 9 H 3.109586 3.100523 1.807585 0.000000 10 H 2.127290 5.531237 4.189041 3.062395 0.000000 11 H 2.134595 4.277365 3.557463 2.826672 1.804430 12 H 2.799763 3.558827 4.278923 3.690376 3.848526 13 H 3.480755 4.188608 5.531142 4.729921 5.169359 14 H 2.162758 5.307762 5.844141 4.372412 4.289331 15 H 1.094520 5.845164 5.308936 3.629077 2.479576 16 H 3.655177 1.807586 3.100527 2.514154 4.730062 11 12 13 14 15 11 H 0.000000 12 H 2.235330 0.000000 13 H 3.848532 1.804425 0.000000 14 H 3.859375 3.097999 2.479575 0.000000 15 H 3.098005 3.859374 4.289330 2.369745 0.000000 16 H 3.688925 2.827905 3.061740 3.627644 4.373535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181887 1.9908030 1.4981487 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1326640534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182916207E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104742 -0.000010224 -0.000029376 2 6 -0.000252739 0.000197681 -0.000005044 3 6 -0.000251809 -0.000197543 -0.000004606 4 6 0.000105436 0.000009396 -0.000028366 5 6 0.000155682 -0.000007911 0.000036725 6 6 0.000156997 0.000008717 0.000038686 7 1 0.000214831 0.000134758 -0.000182363 8 1 0.000215218 -0.000135410 -0.000182723 9 1 -0.000254583 -0.000129934 0.000178401 10 1 0.000008450 -0.000000680 -0.000001713 11 1 0.000008718 0.000001164 -0.000011248 12 1 0.000008602 -0.000000947 -0.000010103 13 1 0.000008383 0.000000616 -0.000001916 14 1 0.000013565 0.000001343 0.000011809 15 1 0.000013507 -0.000001662 0.000013032 16 1 -0.000255001 0.000130636 0.000178806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255001 RMS 0.000121248 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579965995 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 0.845547 1.505216 0.629429 2 6 0 -2.265580 0.663899 -0.423273 3 6 0 -2.265659 -0.663473 -0.423101 4 6 0 0.845492 -1.505397 0.629530 5 6 0 1.527960 -0.734293 -0.220722 6 6 0 1.528448 0.734030 -0.220400 7 1 0 -3.056673 -1.261709 0.007098 8 1 0 -3.056524 1.262340 0.006771 9 1 0 -1.468646 1.257186 -0.854037 10 1 0 0.874332 2.584591 0.599898 11 1 0 0.209433 1.117622 1.413443 12 1 0 0.210508 -1.117726 1.414418 13 1 0 0.873555 -2.584778 0.599519 14 1 0 2.153775 -1.185042 -0.997334 15 1 0 2.155383 1.184702 -0.996152 16 1 0 -1.468787 -1.256965 -0.853699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.390444 0.000000 3 C 3.935814 1.327373 0.000000 4 C 3.010613 3.936116 3.390594 0.000000 5 C 2.490752 4.048076 3.799673 1.335399 0.000000 6 C 1.335399 3.800095 4.048376 2.490752 1.468324 7 H 4.823950 2.125797 1.081046 3.959002 4.620490 8 H 3.958895 1.081046 2.125797 4.824306 5.005576 9 H 2.760014 1.082891 2.123645 3.897187 3.653317 10 H 1.080162 3.820338 4.632061 4.090197 3.480753 11 H 1.081456 3.115298 3.559674 2.810573 2.799750 12 H 2.810571 3.561223 3.116765 1.081454 2.134569 13 H 4.090199 4.631865 3.819925 1.080162 2.127283 14 H 3.405188 4.824814 4.487000 2.112088 1.094507 15 H 2.112088 4.488245 4.825946 3.405186 2.162752 16 H 3.896852 2.123644 1.082891 2.759995 3.107143 6 7 8 9 10 6 C 0.000000 7 H 5.005803 0.000000 8 H 4.620897 2.524049 0.000000 9 H 3.107693 3.099713 1.806205 0.000000 10 H 2.127283 5.531567 4.189484 3.060306 0.000000 11 H 2.134569 4.278607 3.558954 2.824340 1.804423 12 H 2.799750 3.560302 4.280150 3.688584 3.848539 13 H 3.480753 4.189053 5.531472 4.728574 5.169369 14 H 2.162753 5.306932 5.843383 4.371149 4.289319 15 H 1.094507 5.844397 5.308094 3.627539 2.479548 16 H 3.653566 1.806205 3.099712 2.514151 4.728710 11 12 13 14 15 11 H 0.000000 12 H 2.235349 0.000000 13 H 3.848544 1.804420 0.000000 14 H 3.859349 3.097962 2.479549 0.000000 15 H 3.097963 3.859348 4.289316 2.369745 0.000000 16 H 3.687143 2.825558 3.059656 3.626122 4.372258 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183183 1.9915015 1.4985240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1426382283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.714174613106E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103120 -0.000000156 -0.000017921 2 6 -0.000255158 0.000001135 -0.000010760 3 6 -0.000254682 -0.000000975 -0.000010028 4 6 0.000104100 0.000000022 -0.000017304 5 6 0.000161967 -0.000000139 0.000029458 6 6 0.000163629 0.000000111 0.000030941 7 1 -0.000040527 0.000000831 -0.000040192 8 1 -0.000040603 -0.000000835 -0.000040310 9 1 -0.000002465 -0.000000826 0.000038090 10 1 0.000008900 0.000000007 -0.000001342 11 1 0.000004343 0.000000096 -0.000005016 12 1 0.000004840 -0.000000114 -0.000004611 13 1 0.000008774 -0.000000018 -0.000001476 14 1 0.000017800 -0.000000004 0.000005892 15 1 0.000018345 0.000000007 0.000006365 16 1 -0.000002385 0.000000857 0.000038213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255158 RMS 0.000067322 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 = 0.0004674524 Magnitude of analytic gradient = 0.0004664179 Magnitude of difference = 0.0000056005 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 = 0.860278948 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23214 # 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 0.853074 1.505198 0.628348 2 6 0 -2.283962 0.663903 -0.424290 3 6 0 -2.283996 -0.663463 -0.424051 4 6 0 0.853111 -1.505391 0.628506 5 6 0 1.539492 -0.734300 -0.218601 6 6 0 1.540133 0.734035 -0.218144 7 1 0 -3.090494 -1.261711 -0.022164 8 1 0 -3.090428 1.262341 -0.022617 9 1 0 -1.471659 1.257155 -0.826922 10 1 0 0.882094 2.584587 0.598992 11 1 0 0.213341 1.117672 1.409464 12 1 0 0.214963 -1.117797 1.410875 13 1 0 0.881182 -2.584787 0.598468 14 1 0 2.168680 -1.185055 -0.992508 15 1 0 2.170888 1.184721 -0.990817 16 1 0 -1.471714 -1.256905 -0.826453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.414208 0.000000 3 C 3.956241 1.327365 0.000000 4 C 3.010589 3.956696 3.414405 0.000000 5 C 2.490752 4.076282 3.829659 1.335399 0.000000 6 C 1.335400 3.830289 4.076685 2.490751 1.468335 7 H 4.861139 2.126073 1.081597 4.004344 4.664067 8 H 4.004241 1.081600 2.126077 4.861667 5.045904 9 H 2.753856 1.083465 2.123904 3.892877 3.661008 10 H 1.080178 3.841880 4.649792 4.090187 3.480753 11 H 1.081469 3.131307 3.573641 2.810634 2.799834 12 H 2.810630 3.575879 3.133396 1.081464 2.134629 13 H 4.090190 4.649532 3.841274 1.080178 2.127269 14 H 3.405210 4.854641 4.519019 2.112113 1.094527 15 H 2.112117 4.520829 4.856233 3.405209 2.162781 16 H 3.892338 2.123907 1.083468 2.753808 3.116081 6 7 8 9 10 6 C 0.000000 7 H 5.046198 0.000000 8 H 4.664701 2.524052 0.000000 9 H 3.116915 3.100475 1.807580 0.000000 10 H 2.127268 5.564287 4.232690 3.055398 0.000000 11 H 2.134634 4.315825 3.603704 2.803588 1.804421 12 H 2.799832 3.605600 4.318052 3.673259 3.848619 13 H 3.480754 4.232011 5.564155 4.725264 5.169374 14 H 2.162780 5.348491 5.881212 4.386785 4.289333 15 H 1.094529 5.882640 5.350223 3.646952 2.479538 16 H 3.661297 1.807582 3.100482 2.514060 4.725395 11 12 13 14 15 11 H 0.000000 12 H 2.235471 0.000000 13 H 3.848627 1.804414 0.000000 14 H 3.859452 3.098030 2.479537 0.000000 15 H 3.098037 3.859451 4.289331 2.369777 0.000000 16 H 3.671151 2.805328 3.054470 3.644888 4.388291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258878 1.9636559 1.4817299 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9583100810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.713773067176E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098229 -0.000007099 -0.000018394 2 6 -0.000227650 0.000183245 -0.000009198 3 6 -0.000226173 -0.000183049 -0.000008550 4 6 0.000099258 0.000006011 -0.000017010 5 6 0.000135174 -0.000004931 0.000028299 6 6 0.000137069 0.000005963 0.000031016 7 1 0.000207082 0.000124510 -0.000158004 8 1 0.000207737 -0.000125500 -0.000158543 9 1 -0.000242816 -0.000120312 0.000154268 10 1 0.000008012 -0.000000490 -0.000001014 11 1 0.000008012 0.000000794 -0.000007840 12 1 0.000007944 -0.000000530 -0.000006339 13 1 0.000007911 0.000000413 -0.000001292 14 1 0.000011863 0.000000795 0.000008057 15 1 0.000011867 -0.000001195 0.000009678 16 1 -0.000243518 0.000121375 0.000154865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243518 RMS 0.000111127 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 = 0.575306291 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 0.853001 1.505203 0.628388 2 6 0 -2.283570 0.663903 -0.424177 3 6 0 -2.283605 -0.663463 -0.423938 4 6 0 0.853034 -1.505396 0.628543 5 6 0 1.539155 -0.734300 -0.218759 6 6 0 1.539791 0.734035 -0.218306 7 1 0 -3.090639 -1.261705 -0.024581 8 1 0 -3.090573 1.262331 -0.025035 9 1 0 -1.470749 1.257157 -0.824323 10 1 0 0.881992 2.584593 0.598997 11 1 0 0.213561 1.117683 1.409734 12 1 0 0.215162 -1.117808 1.411132 13 1 0 0.881085 -2.584792 0.598478 14 1 0 2.168096 -1.185054 -0.992858 15 1 0 2.170282 1.184720 -0.991182 16 1 0 -1.470804 -1.256902 -0.823853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.413760 0.000000 3 C 3.955856 1.327366 0.000000 4 C 3.010599 3.956306 3.413952 0.000000 5 C 2.490751 4.075585 3.828917 1.335392 0.000000 6 C 1.335391 3.829541 4.075983 2.490750 1.468335 7 H 4.861527 2.125795 1.081057 4.004811 4.663781 8 H 4.004712 1.081057 2.125794 4.862048 5.045636 9 H 2.751674 1.082934 2.123635 3.891335 3.659526 10 H 1.080179 3.841447 4.649437 4.090198 3.480753 11 H 1.081461 3.131263 3.573607 2.810646 2.799827 12 H 2.810643 3.575823 3.133328 1.081458 2.134615 13 H 4.090201 4.649180 3.840846 1.080179 2.127264 14 H 3.405201 4.853799 4.518115 2.112095 1.094521 15 H 2.112095 4.519905 4.855374 3.405198 2.162775 16 H 3.890797 2.123634 1.082935 2.751623 3.114339 6 7 8 9 10 6 C 0.000000 7 H 5.045927 0.000000 8 H 4.664409 2.524036 0.000000 9 H 3.115167 3.099726 1.806299 0.000000 10 H 2.127263 5.564589 4.233091 3.053410 0.000000 11 H 2.134616 4.316999 3.605105 2.801315 1.804416 12 H 2.799827 3.606978 4.319203 3.671514 3.848636 13 H 3.480753 4.232416 5.564457 4.723988 5.169385 14 H 2.162776 5.347684 5.880474 4.385658 4.289325 15 H 1.094521 5.881887 5.349398 3.645572 2.479518 16 H 3.659809 1.806301 3.099725 2.514060 4.724112 11 12 13 14 15 11 H 0.000000 12 H 2.235492 0.000000 13 H 3.848643 1.804412 0.000000 14 H 3.859438 3.098006 2.479519 0.000000 15 H 3.098008 3.859436 4.289321 2.369776 0.000000 16 H 3.669421 2.803032 3.052491 3.643531 4.387143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260082 1.9643049 1.4820802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9676187373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_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) = 0.713765820086E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098326 -0.000000215 -0.000009597 2 6 -0.000229981 0.000001144 -0.000014206 3 6 -0.000229267 -0.000000915 -0.000013126 4 6 0.000099733 0.000000015 -0.000008731 5 6 0.000139345 -0.000000117 0.000023575 6 6 0.000141685 0.000000087 0.000025671 7 1 -0.000034232 0.000000791 -0.000035593 8 1 -0.000034346 -0.000000803 -0.000035768 9 1 -0.000004456 -0.000000762 0.000033021 10 1 0.000008475 -0.000000001 -0.000000657 11 1 0.000005181 0.000000073 -0.000003335 12 1 0.000005883 -0.000000102 -0.000002764 13 1 0.000008301 -0.000000016 -0.000000847 14 1 0.000014460 -0.000000005 0.000004244 15 1 0.000015228 0.000000012 0.000004911 16 1 -0.000004338 0.000000814 0.000033202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229981 RMS 0.000060235 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 = 0.0004181152 Magnitude of analytic gradient = 0.0004173217 Magnitude of difference = 0.0000051513 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 = 0.867674270 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49328 # 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 -11.49328 2 -0.04144 -11.23214 3 -0.04140 -10.97105 4 -0.04135 -10.71002 5 -0.04129 -10.44903 6 -0.04123 -10.18803 7 -0.04116 -9.92697 8 -0.04109 -9.66582 9 -0.04101 -9.40462 10 -0.04094 -9.14340 11 -0.04086 -8.88220 12 -0.04078 -8.62105 13 -0.04069 -8.35995 14 -0.04060 -8.09885 15 -0.04049 -7.83773 16 -0.04037 -7.57658 17 -0.04024 -7.31539 18 -0.04008 -7.05416 19 -0.03989 -6.79291 20 -0.03967 -6.53164 21 -0.03941 -6.27037 22 -0.03910 -6.00908 23 -0.03874 -5.74780 24 -0.03832 -5.48651 25 -0.03782 -5.22522 26 -0.03724 -4.96394 27 -0.03657 -4.70265 28 -0.03578 -4.44137 29 -0.03487 -4.18008 30 -0.03382 -3.91879 31 -0.03261 -3.65749 32 -0.03122 -3.39619 33 -0.02965 -3.13489 34 -0.02788 -2.87359 35 -0.02589 -2.61229 36 -0.02368 -2.35099 37 -0.02124 -2.08969 38 -0.01858 -1.82841 39 -0.01570 -1.56713 40 -0.01264 -1.30588 41 -0.00946 -1.04466 42 -0.00628 -0.78346 43 -0.00332 -0.52229 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00132 0.26128 47 -0.00557 0.52254 48 -0.01249 0.78380 49 -0.02127 1.04506 50 -0.03115 1.30631 51 -0.04159 1.56756 52 -0.05222 1.82883 53 -0.06275 2.09009 54 -0.07290 2.35137 55 -0.08244 2.61265 56 -0.09110 2.87393 57 -0.09859 3.13520 58 -0.10461 3.39641 59 -0.10886 3.65734 60 -0.11120 3.91524 61 -0.11226 4.16560 62 -0.11300 4.42622 63 -0.11358 4.68749 64 -0.11401 4.94879 65 -0.11432 5.21011 66 -0.11452 5.47143 67 -0.11462 5.73278 -------------------------------------------------------------------------- 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 0.853001 1.505203 0.628388 2 6 0 -2.283570 0.663903 -0.424177 3 6 0 -2.283605 -0.663463 -0.423938 4 6 0 0.853034 -1.505396 0.628543 5 6 0 1.539155 -0.734300 -0.218759 6 6 0 1.539791 0.734035 -0.218306 7 1 0 -3.090639 -1.261705 -0.024581 8 1 0 -3.090573 1.262331 -0.025035 9 1 0 -1.470749 1.257157 -0.824323 10 1 0 0.881992 2.584593 0.598997 11 1 0 0.213561 1.117683 1.409734 12 1 0 0.215162 -1.117808 1.411132 13 1 0 0.881085 -2.584792 0.598478 14 1 0 2.168096 -1.185054 -0.992858 15 1 0 2.170282 1.184720 -0.991182 16 1 0 -1.470804 -1.256902 -0.823853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.413760 0.000000 3 C 3.955856 1.327366 0.000000 4 C 3.010599 3.956306 3.413952 0.000000 5 C 2.490751 4.075585 3.828917 1.335392 0.000000 6 C 1.335391 3.829541 4.075983 2.490750 1.468335 7 H 4.861527 2.125795 1.081057 4.004811 4.663781 8 H 4.004712 1.081057 2.125794 4.862048 5.045636 9 H 2.751674 1.082934 2.123635 3.891335 3.659526 10 H 1.080179 3.841447 4.649437 4.090198 3.480753 11 H 1.081461 3.131263 3.573607 2.810646 2.799827 12 H 2.810643 3.575823 3.133328 1.081458 2.134615 13 H 4.090201 4.649180 3.840846 1.080179 2.127264 14 H 3.405201 4.853799 4.518115 2.112095 1.094521 15 H 2.112095 4.519905 4.855374 3.405198 2.162775 16 H 3.890797 2.123634 1.082935 2.751623 3.114339 6 7 8 9 10 6 C 0.000000 7 H 5.045927 0.000000 8 H 4.664409 2.524036 0.000000 9 H 3.115167 3.099726 1.806299 0.000000 10 H 2.127263 5.564589 4.233091 3.053410 0.000000 11 H 2.134616 4.316999 3.605105 2.801315 1.804416 12 H 2.799827 3.606978 4.319203 3.671514 3.848636 13 H 3.480753 4.232416 5.564457 4.723988 5.169385 14 H 2.162776 5.347684 5.880474 4.385658 4.289325 15 H 1.094521 5.881887 5.349398 3.645572 2.479518 16 H 3.659809 1.806301 3.099725 2.514060 4.724112 11 12 13 14 15 11 H 0.000000 12 H 2.235492 0.000000 13 H 3.848643 1.804412 0.000000 14 H 3.859438 3.098006 2.479519 0.000000 15 H 3.098008 3.859436 4.289321 2.369776 0.000000 16 H 3.669421 2.803032 3.052491 3.643531 4.387143 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260082 1.9643049 1.4820802 ********************************************************************** 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 4.324448 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.288588 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324441 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.114547 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.859953 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859952 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851813 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852576 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845148 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845158 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852577 0.000000 0.000000 0.000000 14 H 0.000000 0.862933 0.000000 0.000000 15 H 0.000000 0.000000 0.862933 0.000000 16 H 0.000000 0.000000 0.000000 0.851815 Mulliken charges: 1 1 C -0.324448 2 C -0.288588 3 C -0.288571 4 C -0.324441 5 C -0.114547 6 C -0.114547 7 H 0.140047 8 H 0.140048 9 H 0.148187 10 H 0.147424 11 H 0.154852 12 H 0.154842 13 H 0.147423 14 H 0.137067 15 H 0.137067 16 H 0.148185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022172 2 C -0.000354 3 C -0.000339 4 C -0.022175 5 C 0.022520 6 C 0.022520 APT charges: 1 1 C -0.324448 2 C -0.288588 3 C -0.288571 4 C -0.324441 5 C -0.114547 6 C -0.114547 7 H 0.140047 8 H 0.140048 9 H 0.148187 10 H 0.147424 11 H 0.154852 12 H 0.154842 13 H 0.147423 14 H 0.137067 15 H 0.137067 16 H 0.148185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022172 2 C -0.000354 3 C -0.000339 4 C -0.022175 5 C 0.022520 6 C 0.022520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0000 Z= -0.0384 Tot= 0.0949 N-N= 1.329676187373D+02 E-N=-2.239833283219D+02 KE=-2.079570427367D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 0.000 52.733 -15.583 -0.003 24.008 This type of calculation cannot be archived. There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 4 minutes 55.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 19:29:53 2017.