Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2380. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise1\IRC\TS2IRC.chk Default route: MaxDisk=10GB --------------------------------------------------- # irc=(maxpoints=25,calcall) rpm6 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=25,44=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=2,116=1,140=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=25,44=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=2,116=1,135=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=25,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25984 -0.70609 -0.28509 C 1.26048 0.70498 -0.28506 C 0.38023 1.41029 0.5097 C -1.45625 0.6914 -0.2541 C -1.45648 -0.69044 -0.254 C 0.37885 -1.41024 0.50974 H 1.84628 -1.22379 -1.04365 H 1.8468 1.222 -1.04418 H 0.06451 1.04015 1.48016 H -1.98377 1.24758 0.5106 H -1.98456 -1.24608 0.51072 H 0.26462 -2.48061 0.4009 H 0.26699 2.48072 0.40088 H -1.2921 1.24363 -1.17158 H -1.29265 -1.24269 -1.1715 H 0.06386 -1.0403 1.48049 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 = 25 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259842 -0.706092 -0.285085 2 6 0 1.260484 0.704979 -0.285060 3 6 0 0.380225 1.410287 0.509695 4 6 0 -1.456249 0.691402 -0.254095 5 6 0 -1.456482 -0.690440 -0.254000 6 6 0 0.378851 -1.410240 0.509738 7 1 0 1.846277 -1.223790 -1.043653 8 1 0 1.846802 1.222000 -1.044180 9 1 0 0.064506 1.040154 1.480155 10 1 0 -1.983769 1.247581 0.510603 11 1 0 -1.984561 -1.246084 0.510715 12 1 0 0.264617 -2.480607 0.400900 13 1 0 0.266990 2.480720 0.400881 14 1 0 -1.292098 1.243634 -1.171576 15 1 0 -1.292654 -1.242688 -1.171501 16 1 0 0.063856 -1.040301 1.480491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411071 0.000000 3 C 2.425791 1.379837 0.000000 4 C 3.054685 2.716943 2.114901 0.000000 5 C 2.716547 3.054515 2.893057 1.381842 0.000000 6 C 1.379751 2.425517 2.820527 2.892738 2.114203 7 H 1.089653 2.153780 3.391248 3.898466 3.437475 8 H 2.153668 1.089653 2.144954 3.437428 3.897884 9 H 2.755771 2.158400 1.085573 2.332798 2.883688 10 H 3.869234 3.384180 2.369587 1.082763 2.149087 11 H 3.383939 3.869137 3.556476 2.148930 1.082773 12 H 2.147080 3.407382 3.894131 3.667702 2.568224 13 H 3.407650 2.147278 1.081892 2.569086 3.668171 14 H 3.331621 2.755310 2.377206 1.083364 2.147000 15 H 2.754797 3.331321 3.558542 2.146882 1.083340 16 H 2.158550 2.755919 2.654791 2.884147 2.332871 6 7 8 9 10 6 C 0.000000 7 H 2.145024 0.000000 8 H 3.390904 2.445790 0.000000 9 H 2.654233 3.830112 3.095467 0.000000 10 H 3.556120 4.815874 4.134160 2.275629 0.000000 11 H 2.369106 4.134232 4.815442 3.219530 2.493665 12 H 1.081934 2.483540 4.277951 3.687898 4.355073 13 H 3.894089 4.278343 2.483623 1.811370 2.568771 14 H 3.558361 3.994239 3.141559 2.985541 1.818832 15 H 2.376671 3.141590 3.993380 3.752936 3.083594 16 H 1.085559 3.095480 3.830257 2.080455 3.219915 11 12 13 14 15 11 H 0.000000 12 H 2.568055 0.000000 13 H 4.355527 4.961328 0.000000 14 H 3.083554 4.331976 2.536485 0.000000 15 H 1.818955 2.535741 4.332279 2.486322 0.000000 16 H 2.275703 1.811161 3.688416 3.753456 2.985656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991518 3.8665943 2.4557980 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0486353954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860248695 A.U. after 16 cycles NFock= 15 Conv=0.25D-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=5.76D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.07D-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=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95265 -0.92622 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53047 -0.51232 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46106 -0.44022 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19365 Alpha virt. eigenvalues -- 0.20967 0.21011 0.21630 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153886 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268390 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 0.862479 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862559 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865351 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 0.865323 0.000000 0.000000 0.000000 14 H 0.000000 0.856132 0.000000 0.000000 15 H 0.000000 0.000000 0.856126 0.000000 16 H 0.000000 0.000000 0.000000 0.850798 Mulliken charges: 1 1 C -0.153974 2 C -0.153886 3 C -0.268482 4 C -0.280349 5 C -0.280287 6 C -0.268390 7 H 0.137521 8 H 0.137486 9 H 0.149202 10 H 0.137441 11 H 0.137447 12 H 0.134649 13 H 0.134677 14 H 0.143868 15 H 0.143874 16 H 0.149202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016453 2 C -0.016400 3 C 0.015396 4 C 0.000961 5 C 0.001035 6 C 0.015461 APT charges: 1 1 C -0.153974 2 C -0.153886 3 C -0.268482 4 C -0.280349 5 C -0.280287 6 C -0.268390 7 H 0.137521 8 H 0.137486 9 H 0.149202 10 H 0.137441 11 H 0.137447 12 H 0.134649 13 H 0.134677 14 H 0.143868 15 H 0.143874 16 H 0.149202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016453 2 C -0.016400 3 C 0.015396 4 C 0.000961 5 C 0.001035 6 C 0.015461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0005 Z= 0.1480 Tot= 0.5517 N-N= 1.440486353954D+02 E-N=-2.461472460703D+02 KE=-2.102710329161D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.497 -0.005 60.154 -7.632 0.005 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085891 0.000088621 0.000012254 2 6 -0.000012670 0.000025911 -0.000017812 3 6 -0.000043566 -0.000102037 -0.000023545 4 6 0.000085715 0.000009224 -0.000003135 5 6 0.000052237 0.000029954 0.000009951 6 6 -0.000101378 -0.000055125 0.000030046 7 1 -0.000021013 0.000004890 -0.000022542 8 1 0.000017763 0.000004291 -0.000003702 9 1 0.000002741 0.000028474 0.000009547 10 1 -0.000007426 0.000008170 0.000001400 11 1 -0.000010371 -0.000026649 -0.000003333 12 1 0.000007073 -0.000009070 0.000003046 13 1 0.000004667 -0.000003727 -0.000002177 14 1 -0.000020215 -0.000014132 0.000014066 15 1 -0.000032415 -0.000005123 -0.000000899 16 1 -0.000007033 0.000016327 -0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102037 RMS 0.000035460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234902 -0.700241 -0.283076 2 6 0 1.235538 0.699140 -0.283052 3 6 0 0.336374 1.405447 0.509434 4 6 0 -1.466664 0.698709 -0.243348 5 6 0 -1.466893 -0.697746 -0.243247 6 6 0 0.334993 -1.405366 0.509472 7 1 0 1.824943 -1.226435 -1.032701 8 1 0 1.825471 1.224657 -1.033237 9 1 0 0.051251 1.044051 1.493409 10 1 0 -2.020583 1.244921 0.510504 11 1 0 -2.021389 -1.243401 0.510605 12 1 0 0.232863 -2.477417 0.401715 13 1 0 0.235228 2.477549 0.401698 14 1 0 -1.328716 1.240982 -1.171580 15 1 0 -1.329279 -1.240016 -1.171507 16 1 0 0.050614 -1.044211 1.493742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399380 0.000000 3 C 2.422673 1.391187 0.000000 4 C 3.042547 2.702494 2.077765 0.000000 5 C 2.702089 3.042369 2.870840 1.396455 0.000000 6 C 1.391103 2.422399 2.810813 2.870511 2.077041 7 H 1.089480 2.148769 3.394234 3.894089 3.426212 8 H 2.148661 1.089480 2.151728 3.426179 3.893505 9 H 2.756716 2.162710 1.086328 2.332307 2.890431 10 H 3.874481 3.395576 2.362417 1.083267 2.156077 11 H 3.395347 3.874394 3.546187 2.155911 1.083281 12 H 2.152063 3.400702 3.885737 3.659546 2.544086 13 H 3.400972 2.152265 1.082238 2.544954 3.660009 14 H 3.336154 2.767395 2.371789 1.083838 2.153965 15 H 2.766892 3.335860 3.549428 2.153836 1.083818 16 H 2.162853 2.756866 2.655437 2.890914 2.332379 6 7 8 9 10 6 C 0.000000 7 H 2.151805 0.000000 8 H 3.393891 2.451092 0.000000 9 H 2.654861 3.831752 3.092639 0.000000 10 H 3.545808 4.824640 4.144355 2.301944 0.000000 11 H 2.361942 4.144436 4.824219 3.239472 2.488321 12 H 1.082283 2.481376 4.277948 3.691276 4.352660 13 H 3.885691 4.278340 2.481462 1.811242 2.572915 14 H 3.549228 4.006620 3.157262 3.007534 1.818819 15 H 2.371251 3.157304 4.005768 3.771553 3.079281 16 H 1.086320 3.092630 3.831905 2.088262 3.239867 11 12 13 14 15 11 H 0.000000 12 H 2.572218 0.000000 13 H 4.353119 4.954967 0.000000 14 H 3.079237 4.329005 2.539729 0.000000 15 H 1.818936 2.538991 4.329313 2.480999 0.000000 16 H 2.302050 1.811026 3.691806 3.772082 3.007656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149257 3.9050206 2.4737969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1658262026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.050533 0.000014 0.008206 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111538965271 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002226175 0.005784613 -0.002600175 2 6 0.002122976 -0.005674686 -0.002631251 3 6 -0.015868917 -0.003765854 -0.003240352 4 6 0.014096658 0.008170415 0.005659367 5 6 0.014064679 -0.008142644 0.005677984 6 6 -0.015932543 0.003625735 -0.003191294 7 1 0.000421458 -0.000176814 0.000547029 8 1 0.000460542 0.000185672 0.000565182 9 1 0.001153223 0.000451725 0.000488603 10 1 -0.000806179 -0.000315362 -0.000481706 11 1 -0.000809747 0.000297712 -0.000487470 12 1 -0.000249271 0.000195391 -0.000170450 13 1 -0.000252176 -0.000208035 -0.000175539 14 1 -0.000879269 -0.000335005 -0.000210016 15 1 -0.000891694 0.000316354 -0.000224878 16 1 0.001144084 -0.000409216 0.000474966 ------------------------------------------------------------------- Cartesian Forces: Max 0.015932543 RMS 0.005092893 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 = 0.000020104 at pt 45 Maximum DWI gradient std dev = 0.028007715 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 0.26121 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237228 -0.694035 -0.285840 2 6 0 1.237821 0.693006 -0.285872 3 6 0 0.319098 1.401382 0.505639 4 6 0 -1.451218 0.707363 -0.237086 5 6 0 -1.451494 -0.706399 -0.236987 6 6 0 0.317700 -1.401386 0.505697 7 1 0 1.831082 -1.229143 -1.025586 8 1 0 1.831956 1.227464 -1.025887 9 1 0 0.066021 1.049315 1.502076 10 1 0 -2.032414 1.241639 0.505106 11 1 0 -2.033257 -1.240219 0.505128 12 1 0 0.230071 -2.475227 0.399631 13 1 0 0.232381 2.475263 0.399493 14 1 0 -1.340271 1.237625 -1.176045 15 1 0 -1.340982 -1.236721 -1.175995 16 1 0 0.065274 -1.049163 1.502256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387042 0.000000 3 C 2.420780 1.404399 0.000000 4 C 3.032167 2.689520 2.041402 0.000000 5 C 2.689195 3.032019 2.851181 1.413762 0.000000 6 C 1.404424 2.420677 2.802768 2.850898 2.040744 7 H 1.089140 2.143314 3.398589 3.891694 3.416205 8 H 2.143252 1.089158 2.159759 3.416422 3.891431 9 H 2.758195 2.167217 1.086685 2.333160 2.899953 10 H 3.881107 3.408971 2.356932 1.083554 2.164029 11 H 3.408815 3.881107 3.537178 2.163961 1.083580 12 H 2.157981 3.394580 3.879080 3.655273 2.522240 13 H 3.394680 2.158025 1.082593 2.522937 3.655614 14 H 3.341748 2.781290 2.368203 1.084034 2.161812 15 H 2.781016 3.341614 3.541658 2.161749 1.084062 16 H 2.167229 2.758155 2.657601 2.900076 2.333032 6 7 8 9 10 6 C 0.000000 7 H 2.159820 0.000000 8 H 3.398466 2.456607 0.000000 9 H 2.657451 3.833522 3.088828 0.000000 10 H 3.536752 4.834706 4.156621 2.331173 0.000000 11 H 2.356475 4.156480 4.834598 3.262336 2.481858 12 H 1.082620 2.479356 4.278792 3.696579 4.352592 13 H 3.879042 4.278939 2.479385 1.810164 2.581139 14 H 3.541398 4.020580 3.175795 3.030751 1.818062 15 H 2.367789 3.175637 4.020232 3.791791 3.073507 16 H 1.086697 3.088763 3.833498 2.098478 3.262266 11 12 13 14 15 11 H 0.000000 12 H 2.580510 0.000000 13 H 4.353054 4.950491 0.000000 14 H 3.073480 4.328279 2.547018 0.000000 15 H 1.818085 2.546507 4.328562 2.474345 0.000000 16 H 2.331222 1.810138 3.696700 3.791867 3.030802 16 16 H 0.000000 Symmetry turned off 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 3.9386716 2.4888121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2414636848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000214 0.000003 0.000159 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107271309771 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.58D-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 0.004059014 0.010479126 -0.005157936 2 6 0.004046472 -0.010455941 -0.005183873 3 6 -0.032974195 -0.007880854 -0.007441707 4 6 0.029563271 0.016282402 0.012105747 5 6 0.029529194 -0.016304938 0.012103958 6 6 -0.032973527 0.007874969 -0.007441752 7 1 0.001036776 -0.000452175 0.001248585 8 1 0.001047658 0.000454604 0.001257461 9 1 0.002358572 0.000876096 0.001122861 10 1 -0.001759798 -0.000644829 -0.000960348 11 1 -0.001762595 0.000644109 -0.000963484 12 1 -0.000487077 0.000406756 -0.000357677 13 1 -0.000491791 -0.000409406 -0.000363805 14 1 -0.001769727 -0.000640118 -0.000544008 15 1 -0.001774788 0.000640473 -0.000543602 16 1 0.002352542 -0.000870273 0.001119579 ------------------------------------------------------------------- Cartesian Forces: Max 0.032974195 RMS 0.010531096 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 = 0.000013540 at pt 17 Maximum DWI gradient std dev = 0.010480216 at pt 26 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.52240 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239335 -0.688680 -0.288559 2 6 0 1.239923 0.687659 -0.288600 3 6 0 0.301725 1.397285 0.501611 4 6 0 -1.435613 0.715874 -0.230656 5 6 0 -1.435906 -0.714922 -0.230557 6 6 0 0.300328 -1.397288 0.501668 7 1 0 1.837977 -1.232198 -1.017595 8 1 0 1.838905 1.230532 -1.017857 9 1 0 0.080520 1.054647 1.509615 10 1 0 -2.043785 1.237772 0.499461 11 1 0 -2.044642 -1.236351 0.499467 12 1 0 0.227062 -2.472889 0.397414 13 1 0 0.229345 2.472911 0.397243 14 1 0 -1.351169 1.233769 -1.179856 15 1 0 -1.351903 -1.232862 -1.179805 16 1 0 0.079742 -1.054475 1.509770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376338 0.000000 3 C 2.419655 1.417116 0.000000 4 C 3.021833 2.676312 2.004714 0.000000 5 C 2.675999 3.021699 2.831404 1.430797 0.000000 6 C 1.417152 2.419579 2.794573 2.831121 2.004067 7 H 1.088705 2.138914 3.403268 3.889813 3.406657 8 H 2.138862 1.088718 2.167836 3.406909 3.889605 9 H 2.759614 2.170823 1.087384 2.332804 2.908457 10 H 3.887295 3.421461 2.350928 1.084122 2.171511 11 H 3.421321 3.887316 3.527248 2.171446 1.084151 12 H 2.163021 3.389036 3.872296 3.650640 2.500052 13 H 3.389109 2.163048 1.083099 2.500704 3.650956 14 H 3.346779 2.793981 2.363499 1.084586 2.169273 15 H 2.793737 3.346671 3.532607 2.169208 1.084614 16 H 2.170818 2.759563 2.660223 2.908526 2.332643 6 7 8 9 10 6 C 0.000000 7 H 2.167897 0.000000 8 H 3.403177 2.462730 0.000000 9 H 2.660123 3.834723 3.083986 0.000000 10 H 3.526813 4.844613 4.168643 2.359368 0.000000 11 H 2.350488 4.168480 4.844556 3.284111 2.474123 12 H 1.083123 2.477218 4.279762 3.701618 4.351570 13 H 3.872258 4.279871 2.477236 1.808589 2.589041 14 H 3.532340 4.034597 3.194187 3.052061 1.816546 15 H 2.363103 3.194001 4.034327 3.810185 3.066377 16 H 1.087405 3.083918 3.834686 2.109122 3.283974 11 12 13 14 15 11 H 0.000000 12 H 2.588452 0.000000 13 H 4.352021 4.945801 0.000000 14 H 3.066353 4.326420 2.553574 0.000000 15 H 1.816550 2.553119 4.326682 2.466630 0.000000 16 H 2.359406 1.808574 3.701696 3.810204 3.052088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371557 3.9735021 2.5037005 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3278474338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000158 0.000000 0.000163 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100343340896 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.70D-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=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004991285 0.012419821 -0.006873507 2 6 0.004984496 -0.012407906 -0.006892732 3 6 -0.046320324 -0.011431851 -0.011361954 4 6 0.042014017 0.021943763 0.017467876 5 6 0.041976121 -0.021975834 0.017467417 6 6 -0.046311516 0.011449402 -0.011364063 7 1 0.001581752 -0.000714530 0.001894617 8 1 0.001590307 0.000716222 0.001900034 9 1 0.003175758 0.001236909 0.001422521 10 1 -0.002368552 -0.000976959 -0.001337028 11 1 -0.002371167 0.000978134 -0.001340019 12 1 -0.000729160 0.000572435 -0.000530429 13 1 -0.000734772 -0.000574309 -0.000535822 14 1 -0.002322715 -0.000966178 -0.000667729 15 1 -0.002325934 0.000967147 -0.000667520 16 1 0.003170402 -0.001236267 0.001418338 ------------------------------------------------------------------- Cartesian Forces: Max 0.046320324 RMS 0.014746477 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 = 0.000021067 at pt 28 Maximum DWI gradient std dev = 0.006485594 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 0.78360 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241083 -0.684334 -0.291078 2 6 0 1.241668 0.683316 -0.291126 3 6 0 0.284257 1.392915 0.497130 4 6 0 -1.419656 0.723935 -0.223976 5 6 0 -1.419963 -0.722995 -0.223877 6 6 0 0.282864 -1.392910 0.497187 7 1 0 1.845339 -1.235591 -1.008830 8 1 0 1.846300 1.233930 -1.009073 9 1 0 0.094279 1.060068 1.515886 10 1 0 -2.054202 1.233365 0.493741 11 1 0 -2.055070 -1.231938 0.493735 12 1 0 0.223559 -2.470328 0.394920 13 1 0 0.225817 2.470343 0.394728 14 1 0 -1.361100 1.229392 -1.182811 15 1 0 -1.361845 -1.228481 -1.182758 16 1 0 0.093478 -1.059898 1.516024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367650 0.000000 3 C 2.419039 1.428815 0.000000 4 C 3.011188 2.662481 1.967446 0.000000 5 C 2.662175 3.011065 2.810923 1.446930 0.000000 6 C 1.428854 2.418978 2.785825 2.810638 1.966809 7 H 1.088199 2.135819 3.407923 3.887921 3.397220 8 H 2.135777 1.088212 2.175753 3.397491 3.887745 9 H 2.761017 2.173415 1.088459 2.330688 2.915308 10 H 3.892610 3.432394 2.343898 1.085027 2.178205 11 H 3.432262 3.892645 3.516008 2.178141 1.085058 12 H 2.166962 3.384181 3.865072 3.645066 2.477347 13 H 3.384240 2.166982 1.083860 2.477967 3.645363 14 H 3.350953 2.804943 2.357146 1.085486 2.175967 15 H 2.804714 3.350859 3.521844 2.175898 1.085517 16 H 2.173399 2.760964 2.662861 2.915345 2.330507 6 7 8 9 10 6 C 0.000000 7 H 2.175813 0.000000 8 H 3.407849 2.469522 0.000000 9 H 2.662783 3.835421 3.078185 0.000000 10 H 3.515567 4.853852 4.179996 2.385536 0.000000 11 H 2.343472 4.179821 4.853826 3.304207 2.465303 12 H 1.083885 2.474926 4.280890 3.706343 4.349173 13 H 3.865032 4.280978 2.474942 1.806425 2.595844 14 H 3.521573 4.048168 3.212106 3.070792 1.814175 15 H 2.356760 3.211904 4.047941 3.826282 3.057890 16 H 1.088482 3.078112 3.835381 2.119966 3.304035 11 12 13 14 15 11 H 0.000000 12 H 2.595289 0.000000 13 H 4.349613 4.940672 0.000000 14 H 3.057865 4.322998 2.558690 0.000000 15 H 1.814167 2.558273 4.323243 2.457873 0.000000 16 H 2.385567 1.806408 3.706402 3.826272 3.070800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498298 4.0107627 2.5190557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4355125300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000111 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915656419279E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-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=8.14D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.08D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004810942 0.011845139 -0.007517565 2 6 0.004807152 -0.011837041 -0.007532319 3 6 -0.054842319 -0.014242899 -0.014778275 4 6 0.050553028 0.024460373 0.021349812 5 6 0.050509504 -0.024496336 0.021348638 6 6 -0.054825318 0.014269492 -0.014779861 7 1 0.001972311 -0.000927081 0.002425816 8 1 0.001979552 0.000927867 0.002429863 9 1 0.003506039 0.001457812 0.001370200 10 1 -0.002524916 -0.001269564 -0.001559171 11 1 -0.002527062 0.001271405 -0.001561944 12 1 -0.001000486 0.000720829 -0.000699717 13 1 -0.001006747 -0.000722282 -0.000704517 14 1 -0.002455054 -0.001254007 -0.000578788 15 1 -0.002456966 0.001255118 -0.000578389 16 1 0.003500339 -0.001458825 0.001366217 ------------------------------------------------------------------- Cartesian Forces: Max 0.054842319 RMS 0.017445249 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 = 0.000018796 at pt 45 Maximum DWI gradient std dev = 0.004522685 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04479 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242441 -0.680916 -0.293377 2 6 0 1.243026 0.679901 -0.293428 3 6 0 0.266746 1.388261 0.492174 4 6 0 -1.403366 0.731469 -0.217047 5 6 0 -1.403687 -0.730540 -0.216949 6 6 0 0.265361 -1.388247 0.492231 7 1 0 1.853026 -1.239286 -0.999315 8 1 0 1.854012 1.237627 -0.999545 9 1 0 0.106995 1.065474 1.520774 10 1 0 -2.063350 1.228472 0.488093 11 1 0 -2.064225 -1.227038 0.488078 12 1 0 0.219421 -2.467527 0.392086 13 1 0 0.221655 2.467537 0.391878 14 1 0 -1.369796 1.224540 -1.184813 15 1 0 -1.370546 -1.223625 -1.184759 16 1 0 0.106173 -1.065308 1.520898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360817 0.000000 3 C 2.418794 1.439468 0.000000 4 C 3.000160 2.647997 1.929675 0.000000 5 C 2.647697 3.000048 2.789717 1.462010 0.000000 6 C 1.439508 2.418745 2.776509 2.789431 1.929050 7 H 1.087630 2.133930 3.412452 3.885861 3.387787 8 H 2.133893 1.087642 2.183422 3.388069 3.885711 9 H 2.762292 2.174985 1.089830 2.326537 2.920190 10 H 3.896758 3.441487 2.335573 1.086192 2.184026 11 H 3.441361 3.896804 3.503317 2.183961 1.086224 12 H 2.169887 3.379941 3.857377 3.638414 2.454084 13 H 3.379990 2.169904 1.084863 2.454672 3.638696 14 H 3.353984 2.813901 2.348906 1.086654 2.181799 15 H 2.813680 3.353899 3.509242 2.181728 1.086686 16 H 2.174961 2.762239 2.665344 2.920201 2.326340 6 7 8 9 10 6 C 0.000000 7 H 2.183479 0.000000 8 H 3.412393 2.476914 0.000000 9 H 2.665282 3.835543 3.071435 0.000000 10 H 3.502875 4.862121 4.190332 2.409024 0.000000 11 H 2.335161 4.190149 4.862117 3.322088 2.455510 12 H 1.084889 2.472497 4.282137 3.710616 4.345190 13 H 3.857337 4.282210 2.472514 1.803700 2.601113 14 H 3.508970 4.060965 3.229154 3.086489 1.810979 15 H 2.348528 3.228939 4.060768 3.839662 3.048146 16 H 1.089856 3.071358 3.835503 2.130782 3.321889 11 12 13 14 15 11 H 0.000000 12 H 2.600590 0.000000 13 H 4.345617 4.935064 0.000000 14 H 3.048119 4.317821 2.561974 0.000000 15 H 1.810962 2.561586 4.318051 2.448165 0.000000 16 H 2.409046 1.803679 3.710662 3.839630 3.086477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642930 4.0507567 2.5350338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5681455045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816879756234E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=9.52D-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=3.24D-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=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003920645 0.010025577 -0.007422016 2 6 0.003919754 -0.010019222 -0.007433573 3 6 -0.059545682 -0.016331426 -0.017619211 4 6 0.055873668 0.024703187 0.023969532 5 6 0.055823442 -0.024739382 0.023966137 6 6 -0.059518726 0.016360756 -0.017618766 7 1 0.002216642 -0.001085205 0.002843027 8 1 0.002222988 0.001085352 0.002846263 9 1 0.003466178 0.001555954 0.001105761 10 1 -0.002354007 -0.001497143 -0.001637765 11 1 -0.002355658 0.001499212 -0.001640238 12 1 -0.001280808 0.000845201 -0.000862054 13 1 -0.001287522 -0.000846349 -0.000866384 14 1 -0.002280032 -0.001478790 -0.000366638 15 1 -0.002280994 0.001479818 -0.000366168 16 1 0.003460110 -0.001557539 0.001102094 ------------------------------------------------------------------- Cartesian Forces: Max 0.059545682 RMS 0.018982778 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 = 0.000013977 at pt 45 Maximum DWI gradient std dev = 0.003298629 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.30597 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243410 -0.678289 -0.295454 2 6 0 1.243994 0.677275 -0.295508 3 6 0 0.249247 1.383351 0.486752 4 6 0 -1.386793 0.738446 -0.209887 5 6 0 -1.387129 -0.737528 -0.209791 6 6 0 0.247871 -1.383329 0.486810 7 1 0 1.860930 -1.243240 -0.989055 8 1 0 1.861937 1.241581 -0.989275 9 1 0 0.118453 1.070776 1.524257 10 1 0 -2.071033 1.223167 0.482663 11 1 0 -2.071913 -1.221725 0.482640 12 1 0 0.214566 -2.464493 0.388866 13 1 0 0.216777 2.464499 0.388644 14 1 0 -1.377071 1.219277 -1.185849 15 1 0 -1.377823 -1.218359 -1.185794 16 1 0 0.117610 -1.070616 1.524368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355564 0.000000 3 C 2.418794 1.449137 0.000000 4 C 2.988716 2.632891 1.891516 0.000000 5 C 2.632600 2.988616 2.767855 1.475974 0.000000 6 C 1.449177 2.418754 2.766680 2.767569 1.890909 7 H 1.087007 2.133072 3.416798 3.883540 3.378296 8 H 2.133041 1.087018 2.190782 3.378584 3.883413 9 H 2.763349 2.175598 1.091433 2.320229 2.922953 10 H 3.899555 3.448616 2.325806 1.087550 2.188959 11 H 3.448495 3.899610 3.489158 2.188894 1.087583 12 H 2.171943 3.376210 3.849245 3.630657 2.430273 13 H 3.376252 2.171960 1.086076 2.430829 3.630924 14 H 3.355664 2.820719 2.338681 1.088023 2.186750 15 H 2.820504 3.355587 3.494805 2.186678 1.088057 16 H 2.175568 2.763297 2.667569 2.922939 2.320020 6 7 8 9 10 6 C 0.000000 7 H 2.190836 0.000000 8 H 3.416751 2.484821 0.000000 9 H 2.667522 3.835053 3.063781 0.000000 10 H 3.488718 4.869235 4.199427 2.429401 0.000000 11 H 2.325409 4.199239 4.869249 3.337398 2.444892 12 H 1.086102 2.469948 4.283466 3.714360 4.339538 13 H 3.849205 4.283529 2.469968 1.800486 2.604576 14 H 3.494536 4.072759 3.245044 3.098922 1.807079 15 H 2.338311 3.244818 4.072587 3.850110 3.037324 16 H 1.091460 3.063701 3.835014 2.141391 3.337176 11 12 13 14 15 11 H 0.000000 12 H 2.604083 0.000000 13 H 4.339952 4.928992 0.000000 14 H 3.037294 4.310823 2.563193 0.000000 15 H 1.807054 2.562831 4.311037 2.437636 0.000000 16 H 2.429412 1.800461 3.714396 3.850060 3.098891 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807252 4.0935802 2.5517006 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7274603058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000017 0.000000 0.000177 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712453658052E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-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 0.002714322 0.007924688 -0.006927656 2 6 0.002715730 -0.007919068 -0.006936705 3 6 -0.061496043 -0.017710165 -0.019831702 4 6 0.058719086 0.023594072 0.025580482 5 6 0.058661416 -0.023627828 0.025573733 6 6 -0.061457985 0.017738192 -0.019827979 7 1 0.002345047 -0.001192594 0.003163575 8 1 0.002350700 0.001192324 0.003166303 9 1 0.003190486 0.001565831 0.000747727 10 1 -0.001992071 -0.001654226 -0.001603177 11 1 -0.001993341 0.001656312 -0.001605311 12 1 -0.001544502 0.000937021 -0.001011127 13 1 -0.001551519 -0.000937971 -0.001015072 14 1 -0.001922603 -0.001637171 -0.000109000 15 1 -0.001922966 0.001638034 -0.000108607 16 1 0.003184243 -0.001567450 0.000744517 ------------------------------------------------------------------- Cartesian Forces: Max 0.061496043 RMS 0.019696960 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 = 0.000010171 at pt 45 Maximum DWI gradient std dev = 0.002472390 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.56716 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244001 -0.676295 -0.297321 2 6 0 1.244586 0.675283 -0.297377 3 6 0 0.231806 1.378231 0.480891 4 6 0 -1.369993 0.744867 -0.202518 5 6 0 -1.370346 -0.743958 -0.202424 6 6 0 0.230443 -1.378201 0.480950 7 1 0 1.868974 -1.247412 -0.978039 8 1 0 1.869999 1.245751 -0.978250 9 1 0 0.128535 1.075924 1.526390 10 1 0 -2.077167 1.217526 0.477576 11 1 0 -2.078051 -1.216077 0.477547 12 1 0 0.208966 -2.461257 0.385230 13 1 0 0.211153 2.461260 0.384994 14 1 0 -1.382840 1.213665 -1.185970 15 1 0 -1.383593 -1.212744 -1.185913 16 1 0 0.127671 -1.075769 1.526491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351578 0.000000 3 C 2.418931 1.457930 0.000000 4 C 2.976853 2.617224 1.853094 0.000000 5 C 2.616944 2.976765 2.745450 1.488825 0.000000 6 C 1.457971 2.418900 2.756432 2.745167 1.852509 7 H 1.086344 2.133053 3.420935 3.880917 3.368715 8 H 2.133026 1.086353 2.197799 3.369005 3.880810 9 H 2.764137 2.175364 1.093216 2.311775 2.923595 10 H 3.900920 3.453784 2.314561 1.089050 2.193038 11 H 3.453666 3.900983 3.473599 2.192975 1.089083 12 H 2.173306 3.372883 3.840747 3.621849 2.405968 13 H 3.372918 2.173322 1.087462 2.406490 3.622102 14 H 3.355882 2.825389 2.326498 1.089548 2.190846 15 H 2.825176 3.355811 3.478635 2.190775 1.089581 16 H 2.175330 2.764087 2.669501 2.923557 2.311558 6 7 8 9 10 6 C 0.000000 7 H 2.197849 0.000000 8 H 3.420897 2.493164 0.000000 9 H 2.669467 3.833951 3.055284 0.000000 10 H 3.473165 4.875117 4.207178 2.446463 0.000000 11 H 2.314182 4.206984 4.875145 3.349979 2.433604 12 H 1.087489 2.467295 4.284859 3.717574 4.332248 13 H 3.840708 4.284913 2.467319 1.796876 2.606118 14 H 3.478373 4.083434 3.259623 3.108074 1.802634 15 H 2.326138 3.259387 4.083281 3.857605 3.025633 16 H 1.093244 3.055203 3.833913 2.151693 3.349736 11 12 13 14 15 11 H 0.000000 12 H 2.605656 0.000000 13 H 4.332647 4.922517 0.000000 14 H 3.025600 4.302042 2.562272 0.000000 15 H 1.802604 2.561936 4.302240 2.426409 0.000000 16 H 2.446463 1.796848 3.717601 3.857537 3.108024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991635 4.1391887 2.5690556 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9136204552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000027 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606167376499E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001437197 0.006011504 -0.006247011 2 6 0.001440023 -0.006006132 -0.006253999 3 6 -0.061382670 -0.018395248 -0.021383398 4 6 0.059579222 0.021724997 0.026347457 5 6 0.059513656 -0.021754257 0.026336541 6 6 -0.061332898 0.018419174 -0.021375374 7 1 0.002384842 -0.001254574 0.003402483 8 1 0.002389885 0.001254057 0.003404904 9 1 0.002781779 0.001518285 0.000372466 10 1 -0.001540246 -0.001744131 -0.001485508 11 1 -0.001541310 0.001746145 -0.001487292 12 1 -0.001770622 0.000991164 -0.001142391 13 1 -0.001777817 -0.000992004 -0.001146023 14 1 -0.001478294 -0.001734276 0.000143563 15 1 -0.001478378 0.001734984 0.000143734 16 1 0.002775630 -0.001519686 0.000369848 ------------------------------------------------------------------- Cartesian Forces: Max 0.061382670 RMS 0.019787966 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= -0.0038741236 Current lowest Hessian eigenvalue = 0.0003220561 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007924 at pt 45 Maximum DWI gradient std dev = 0.001964963 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.82835 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244237 -0.674788 -0.298998 2 6 0 1.244824 0.673778 -0.299056 3 6 0 0.214466 1.372957 0.474623 4 6 0 -1.353023 0.750753 -0.194963 5 6 0 -1.353397 -0.749850 -0.194872 6 6 0 0.213118 -1.372921 0.474685 7 1 0 1.877120 -1.251772 -0.966226 8 1 0 1.878161 1.250109 -0.966429 9 1 0 0.137210 1.080908 1.527274 10 1 0 -2.081756 1.211617 0.472928 11 1 0 -2.082644 -1.210161 0.472892 12 1 0 0.202627 -2.457865 0.381143 13 1 0 0.204790 2.457865 0.380896 14 1 0 -1.387103 1.207749 -1.185262 15 1 0 -1.387855 -1.206826 -1.185205 16 1 0 0.136326 -1.080757 1.527367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348566 0.000000 3 C 2.419128 1.465970 0.000000 4 C 2.964583 2.601070 1.814527 0.000000 5 C 2.600803 2.964510 2.722633 1.500603 0.000000 6 C 1.466009 2.419105 2.745879 2.722355 1.813972 7 H 1.085653 2.133695 3.424859 3.877986 3.359040 8 H 2.133671 1.085661 2.204450 3.359325 3.877899 9 H 2.764643 2.174407 1.095142 2.301282 2.922221 10 H 3.900850 3.457075 2.301885 1.090654 2.196319 11 H 3.456961 3.900919 3.456764 2.196260 1.090687 12 H 2.174145 3.369871 3.831981 3.612087 2.381243 13 H 3.369900 2.174161 1.088992 2.381728 3.612325 14 H 3.354603 2.827989 2.312474 1.091192 2.194129 15 H 2.827780 3.354538 3.460888 2.194062 1.091225 16 H 2.174371 2.764595 2.671159 2.922159 2.301061 6 7 8 9 10 6 C 0.000000 7 H 2.204496 0.000000 8 H 3.424831 2.501881 0.000000 9 H 2.671139 3.832261 3.045996 0.000000 10 H 3.456340 4.879769 4.213570 2.460192 0.000000 11 H 2.301526 4.213374 4.879811 3.359832 2.421777 12 H 1.089019 2.464546 4.286308 3.720324 4.323416 13 H 3.831943 4.286354 2.464575 1.792976 2.605743 14 H 3.460635 4.092966 3.272862 3.114076 1.797819 15 H 2.312129 3.272619 4.092830 3.862265 3.013265 16 H 1.095170 3.045918 3.832225 2.161665 3.359570 11 12 13 14 15 11 H 0.000000 12 H 2.605312 0.000000 13 H 4.323798 4.915731 0.000000 14 H 3.013228 4.291573 2.559250 0.000000 15 H 1.797784 2.558941 4.291754 2.414576 0.000000 16 H 2.460181 1.792945 3.720341 3.862183 3.114012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195447 4.1874595 2.5870528 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1258034522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.500967665334E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=9.61D-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 0.000223862 0.004441206 -0.005492245 2 6 0.000227114 -0.004435911 -0.005497492 3 6 -0.059577760 -0.018398382 -0.022247725 4 6 0.058720212 0.019417812 0.026354041 5 6 0.058646735 -0.019441005 0.026338469 6 6 -0.059516230 0.018416212 -0.022234637 7 1 0.002356582 -0.001276150 0.003568520 8 1 0.002361040 0.001275534 0.003570760 9 1 0.002312369 0.001437436 0.000025578 10 1 -0.001067657 -0.001773066 -0.001310190 11 1 -0.001068706 0.001775020 -0.001311653 12 1 -0.001943672 0.001004504 -0.001252879 13 1 -0.001950931 -0.001005332 -0.001256246 14 1 -0.001014731 -0.001777545 0.000361088 15 1 -0.001014819 0.001778184 0.000360940 16 1 0.002306593 -0.001438517 0.000023671 ------------------------------------------------------------------- Cartesian Forces: Max 0.059577760 RMS 0.019352765 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 = 0.000006788 at pt 67 Maximum DWI gradient std dev = 0.001659028 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 2.08956 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244140 -0.673645 -0.300507 2 6 0 1.244727 0.672636 -0.300566 3 6 0 0.197263 1.367591 0.467978 4 6 0 -1.335934 0.756124 -0.187241 5 6 0 -1.336331 -0.755227 -0.187156 6 6 0 0.195934 -1.367551 0.468045 7 1 0 1.885367 -1.256304 -0.953531 8 1 0 1.886423 1.254639 -0.953727 9 1 0 0.144512 1.085761 1.527032 10 1 0 -2.084863 1.205482 0.468789 11 1 0 -2.085755 -1.204019 0.468749 12 1 0 0.195561 -2.454373 0.376560 13 1 0 0.197698 2.454370 0.376301 14 1 0 -1.389917 1.201546 -1.183829 15 1 0 -1.390670 -1.200620 -1.183773 16 1 0 0.143608 -1.085614 1.527120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346281 0.000000 3 C 2.419331 1.473365 0.000000 4 C 2.951923 2.584497 1.775922 0.000000 5 C 2.584247 2.951866 2.699531 1.511351 0.000000 6 C 1.473401 2.419316 2.735142 2.699262 1.775406 7 H 1.084944 2.134852 3.428587 3.874771 3.349290 8 H 2.134831 1.084951 2.210716 3.349568 3.874704 9 H 2.764886 2.172847 1.097181 2.288912 2.919003 10 H 3.899384 3.458613 2.287876 1.092334 2.198850 11 H 3.458504 3.899460 3.438800 2.198798 1.092365 12 H 2.174610 3.367111 3.823057 3.601478 2.356176 13 H 3.367134 2.174626 1.090640 2.356619 3.601700 14 H 3.351843 2.828647 2.296775 1.092933 2.196631 15 H 2.828442 3.351785 3.441731 2.196569 1.092965 16 H 2.172811 2.764840 2.672616 2.918917 2.288693 6 7 8 9 10 6 C 0.000000 7 H 2.210754 0.000000 8 H 3.428566 2.510943 0.000000 9 H 2.672609 3.830018 3.035941 0.000000 10 H 3.438391 4.883248 4.218658 2.470693 0.000000 11 H 2.287542 4.218462 4.883301 3.367068 2.409500 12 H 1.090666 2.461698 4.287826 3.722734 4.313163 13 H 3.823022 4.287865 2.461731 1.788883 2.603529 14 H 3.441492 4.101408 3.284839 3.117154 1.792795 15 H 2.296450 3.284590 4.101287 3.864297 3.000365 16 H 1.097208 3.035866 3.829985 2.171376 3.366789 11 12 13 14 15 11 H 0.000000 12 H 2.603130 0.000000 13 H 4.313527 4.908744 0.000000 14 H 3.000324 4.279521 2.554231 0.000000 15 H 1.792759 2.553951 4.279684 2.402165 0.000000 16 H 2.470673 1.788851 3.722741 3.864200 3.117078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417513 4.2382453 2.6056206 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3627119070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000181 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399438908482E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 -0.000851514 0.003218562 -0.004716436 2 6 -0.000848777 -0.003213343 -0.004720226 3 6 -0.056242710 -0.017716258 -0.022390391 4 6 0.056246772 0.016827128 0.025624842 5 6 0.056166072 -0.016843068 0.025604517 6 6 -0.056170173 0.017726582 -0.022371837 7 1 0.002274726 -0.001260711 0.003664450 8 1 0.002278573 0.001260114 0.003666604 9 1 0.001832386 0.001341489 -0.000266405 10 1 -0.000620781 -0.001747278 -0.001097612 11 1 -0.000621983 0.001749236 -0.001098791 12 1 -0.002052099 0.000974791 -0.001340504 13 1 -0.002059310 -0.000975683 -0.001343644 14 1 -0.000579061 -0.001773645 0.000526748 15 1 -0.000579365 0.001774334 0.000526217 16 1 0.001827242 -0.001342250 -0.000267533 ------------------------------------------------------------------- Cartesian Forces: Max 0.056246772 RMS 0.018424357 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 = 0.000006504 at pt 29 Maximum DWI gradient std dev = 0.001487737 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 2.35077 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243723 -0.672769 -0.301866 2 6 0 1.244311 0.671761 -0.301927 3 6 0 0.180231 1.362201 0.460977 4 6 0 -1.318772 0.760991 -0.179366 5 6 0 -1.319195 -0.760099 -0.179288 6 6 0 0.178927 -1.362159 0.461050 7 1 0 1.893765 -1.261012 -0.939799 8 1 0 1.894834 1.259345 -0.939987 9 1 0 0.150519 1.090567 1.525785 10 1 0 -2.086578 1.199136 0.465216 11 1 0 -2.087475 -1.197665 0.465172 12 1 0 0.187768 -2.450845 0.371397 13 1 0 0.189878 2.450839 0.371127 14 1 0 -1.391378 1.195032 -1.181778 15 1 0 -1.392133 -1.194103 -1.181724 16 1 0 0.149598 -1.090423 1.525869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344530 0.000000 3 C 2.419514 1.480201 0.000000 4 C 2.938887 2.567563 1.737384 0.000000 5 C 2.567334 2.938848 2.676261 1.521090 0.000000 6 C 1.480233 2.419505 2.724359 2.676005 1.736917 7 H 1.084224 2.136418 3.432144 3.871324 3.339521 8 H 2.136400 1.084230 2.216561 3.339785 3.871278 9 H 2.764915 2.170785 1.099310 2.274858 2.914155 10 H 3.896582 3.458534 2.272670 1.094067 2.200650 11 H 3.458431 3.896664 3.419857 2.200606 1.094096 12 H 2.174829 3.364568 3.814105 3.590111 2.330840 13 H 3.364585 2.174844 1.092382 2.331234 3.590317 14 H 3.347638 2.827509 2.279593 1.094756 2.198347 15 H 2.827310 3.347586 3.421328 2.198294 1.094786 16 H 2.170751 2.764873 2.674003 2.914047 2.274649 6 7 8 9 10 6 C 0.000000 7 H 2.216592 0.000000 8 H 3.432131 2.520356 0.000000 9 H 2.674010 3.827262 3.025087 0.000000 10 H 3.419468 4.885644 4.222542 2.478144 0.000000 11 H 2.272367 4.222348 4.885709 3.371873 2.396801 12 H 1.092408 2.458732 4.289442 3.724997 4.301606 13 H 3.814073 4.289474 2.458771 1.784691 2.599590 14 H 3.421106 4.108876 3.295723 3.117572 1.787710 15 H 2.279294 3.295471 4.108770 3.863949 2.987014 16 H 1.099335 3.025018 3.827231 2.180990 3.371579 11 12 13 14 15 11 H 0.000000 12 H 2.599228 0.000000 13 H 4.301948 4.901684 0.000000 14 H 2.986970 4.265967 2.547339 0.000000 15 H 1.787674 2.547092 4.266111 2.389134 0.000000 16 H 2.478119 1.784660 3.724994 3.863839 3.117490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656408 4.2914059 2.6246709 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6228947273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000203 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304097962510E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001742055 0.002290806 -0.003939627 2 6 -0.001740694 -0.002285792 -0.003942217 3 6 -0.051403651 -0.016325571 -0.021763119 4 6 0.052148761 0.014012460 0.024142554 5 6 0.052062664 -0.014020438 0.024117947 6 6 -0.051322056 0.016327586 -0.021739250 7 1 0.002148896 -0.001209271 0.003687281 8 1 0.002152078 0.001208793 0.003689405 9 1 0.001376960 0.001244156 -0.000488267 10 1 -0.000231409 -0.001671185 -0.000863530 11 1 -0.000232882 0.001673245 -0.000864473 12 1 -0.002086398 0.000899816 -0.001403521 13 1 -0.002093427 -0.000900829 -0.001406448 14 1 -0.000204396 -0.001726687 0.000631392 15 1 -0.000205054 0.001727564 0.000630471 16 1 0.001372662 -0.001244653 -0.000488599 ------------------------------------------------------------------- Cartesian Forces: Max 0.052148761 RMS 0.016996191 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 = 0.000006745 at pt 29 Maximum DWI gradient std dev = 0.001430251 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 2.61198 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242991 -0.672086 -0.303092 2 6 0 1.243579 0.671080 -0.303153 3 6 0 0.163415 1.356873 0.453623 4 6 0 -1.301581 0.765342 -0.171342 5 6 0 -1.302035 -0.764451 -0.171273 6 6 0 0.162140 -1.356831 0.453706 7 1 0 1.902430 -1.265919 -0.924761 8 1 0 1.903511 1.264251 -0.924940 9 1 0 0.155347 1.095479 1.523637 10 1 0 -2.087004 1.192558 0.462263 11 1 0 -2.087908 -1.191078 0.462216 12 1 0 0.179213 -2.447360 0.365504 13 1 0 0.181294 2.447349 0.365222 14 1 0 -1.391604 1.188136 -1.179206 15 1 0 -1.392363 -1.187203 -1.179157 16 1 0 0.154410 -1.095336 1.523721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343166 0.000000 3 C 2.419664 1.486532 0.000000 4 C 2.925475 2.550314 1.699030 0.000000 5 C 2.550110 2.925455 2.652932 1.529793 0.000000 6 C 1.486559 2.419663 2.713704 2.652694 1.698624 7 H 1.083499 2.138328 3.435572 3.867732 3.329836 8 H 2.138313 1.083504 2.221925 3.330081 3.867708 9 H 2.764813 2.168300 1.101509 2.259333 2.907923 10 H 3.892497 3.456962 2.256426 1.095837 2.201687 11 H 3.456868 3.892586 3.400085 2.201655 1.095863 12 H 2.174912 3.362239 3.805286 3.578046 2.305300 13 H 3.362249 2.174927 1.094200 2.305639 3.578233 14 H 3.342019 2.824713 2.261125 1.096654 2.199215 15 H 2.824522 3.341973 3.399814 2.199174 1.096681 16 H 2.168269 2.764775 2.675540 2.907795 2.259141 6 7 8 9 10 6 C 0.000000 7 H 2.221946 0.000000 8 H 3.435565 2.530170 0.000000 9 H 2.675560 3.824023 3.013319 0.000000 10 H 3.399722 4.887078 4.225362 2.482756 0.000000 11 H 2.256161 4.225175 4.887153 3.374485 2.383636 12 H 1.094223 2.455619 4.291213 3.727405 4.288835 13 H 3.805258 4.291238 2.455661 1.780492 2.594050 14 H 3.399615 4.115554 3.305787 3.115607 1.782701 15 H 2.260862 3.305537 4.115463 3.861494 2.973222 16 H 1.101531 3.013260 3.823995 2.190815 3.374179 11 12 13 14 15 11 H 0.000000 12 H 2.593730 0.000000 13 H 4.289153 4.894710 0.000000 14 H 2.973174 4.250933 2.538678 0.000000 15 H 1.782668 2.538469 4.251056 2.375339 0.000000 16 H 2.482730 1.780464 3.727393 3.861375 3.115525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910591 4.3468280 2.6440970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9049046100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000178 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217571801719E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -0.002406898 0.001591463 -0.003162197 2 6 -0.002407625 -0.001586879 -0.003163858 3 6 -0.045002354 -0.014183261 -0.020303175 4 6 0.046333822 0.010985902 0.021860182 5 6 0.046245900 -0.010985852 0.021832578 6 6 -0.044915463 0.014176926 -0.020274991 7 1 0.001984439 -0.001119405 0.003627349 8 1 0.001986869 0.001119127 0.003629470 9 1 0.000971376 0.001156017 -0.000630834 10 1 0.000077680 -0.001546019 -0.000619992 11 1 0.000075895 0.001548282 -0.000620740 12 1 -0.002036943 0.000777062 -0.001439945 13 1 -0.002043618 -0.000778207 -0.001442650 14 1 0.000084947 -0.001636702 0.000670243 15 1 0.000083898 0.001637891 0.000668982 16 1 0.000968075 -0.001156344 -0.000630423 ------------------------------------------------------------------- Cartesian Forces: Max 0.046333822 RMS 0.015037261 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 = 0.000007278 at pt 19 Maximum DWI gradient std dev = 0.001508431 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 2.87319 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241929 -0.671543 -0.304191 2 6 0 1.242516 0.670539 -0.304252 3 6 0 0.146882 1.351736 0.445892 4 6 0 -1.284420 0.769116 -0.163157 5 6 0 -1.284908 -0.768223 -0.163100 6 6 0 0.145643 -1.351698 0.445986 7 1 0 1.911596 -1.271076 -0.907937 8 1 0 1.912687 1.269407 -0.908106 9 1 0 0.159142 1.100775 1.520667 10 1 0 -2.086238 1.185680 0.460015 11 1 0 -2.087151 -1.184189 0.459964 12 1 0 0.169793 -2.444035 0.358590 13 1 0 0.171843 2.444017 0.358296 14 1 0 -1.390723 1.180715 -1.176203 15 1 0 -1.391488 -1.179775 -1.176160 16 1 0 0.158192 -1.100634 1.520753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342082 0.000000 3 C 2.419795 1.492367 0.000000 4 C 2.911671 2.532791 1.661028 0.000000 5 C 2.532619 2.911672 2.629661 1.537339 0.000000 6 C 1.492387 2.419800 2.703434 2.629447 1.660695 7 H 1.082776 2.140554 3.438926 3.864143 3.320435 8 H 2.140541 1.082780 2.226692 3.320653 3.864142 9 H 2.764713 2.165440 1.103754 2.242573 2.900604 10 H 3.887156 3.453995 2.239330 1.097626 2.201849 11 H 3.453912 3.887251 3.379647 2.201830 1.097647 12 H 2.174967 3.360158 3.796843 3.565290 2.279618 13 H 3.360162 2.174980 1.096073 2.279893 3.565455 14 H 3.334985 2.820377 2.241577 1.098625 2.199076 15 H 2.820198 3.334946 3.377304 2.199049 1.098648 16 H 2.165415 2.764679 2.677605 2.900456 2.242408 6 7 8 9 10 6 C 0.000000 7 H 2.226701 0.000000 8 H 3.438925 2.540484 0.000000 9 H 2.677638 3.820326 3.000382 0.000000 10 H 3.379317 4.887702 4.227313 2.484738 0.000000 11 H 2.239112 4.227136 4.887786 3.375201 2.369870 12 H 1.096093 2.452305 4.293233 3.730444 4.274903 13 H 3.796819 4.293251 2.452350 1.776392 2.587024 14 H 3.377135 4.121719 3.315458 3.111524 1.777913 15 H 2.241359 3.315215 4.121641 3.857232 2.958907 16 H 1.103773 3.000335 3.820301 2.201409 3.374887 11 12 13 14 15 11 H 0.000000 12 H 2.586751 0.000000 13 H 4.275193 4.888053 0.000000 14 H 2.958856 4.234337 2.528287 0.000000 15 H 1.777884 2.528123 4.234435 2.360491 0.000000 16 H 2.484717 1.776368 3.730421 3.857105 3.111449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178270 4.4044291 2.6637486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2072132673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142696006678E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.59D-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 -0.002793810 0.001057646 -0.002369579 2 6 -0.002797161 -0.001053831 -0.002370594 3 6 -0.036942050 -0.011233451 -0.017938596 4 6 0.038658444 0.007752959 0.018713329 5 6 0.038574804 -0.007745795 0.018685165 6 6 -0.036856260 0.011219869 -0.017908324 7 1 0.001781998 -0.000983473 0.003465203 8 1 0.001783584 0.000983453 0.003467297 9 1 0.000634827 0.001085758 -0.000688133 10 1 0.000288594 -0.001368198 -0.000376556 11 1 0.000286563 0.001370737 -0.000377148 12 1 -0.001891268 0.000603861 -0.001446809 13 1 -0.001897344 -0.000605101 -0.001449237 14 1 0.000268931 -0.001497658 0.000641281 15 1 0.000267563 0.001499249 0.000639814 16 1 0.000632586 -0.001086024 -0.000687112 ------------------------------------------------------------------- Cartesian Forces: Max 0.038658444 RMS 0.012505728 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 = 0.000007987 at pt 19 Maximum DWI gradient std dev = 0.001813367 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 3.13439 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240497 -0.671102 -0.305145 2 6 0 1.241082 0.670099 -0.305207 3 6 0 0.130769 1.347031 0.437692 4 6 0 -1.267402 0.772161 -0.154776 5 6 0 -1.267929 -0.771263 -0.154732 6 6 0 0.129571 -1.347002 0.437802 7 1 0 1.921739 -1.276558 -0.888426 8 1 0 1.922837 1.274890 -0.888584 9 1 0 0.162106 1.107025 1.516898 10 1 0 -2.084358 1.178373 0.458644 11 1 0 -2.085283 -1.176866 0.458590 12 1 0 0.159282 -2.441077 0.350045 13 1 0 0.161299 2.441052 0.349737 14 1 0 -1.388900 1.172503 -1.172836 15 1 0 -1.389673 -1.171553 -1.172802 16 1 0 0.161146 -1.106886 1.516990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341201 0.000000 3 C 2.419951 1.497642 0.000000 4 C 2.897442 2.515061 1.623692 0.000000 5 C 2.514927 2.897465 2.606625 1.543424 0.000000 6 C 1.497654 2.419962 2.694034 2.606440 1.623446 7 H 1.082075 2.143109 3.442294 3.860843 3.311738 8 H 2.143099 1.082077 2.230633 3.311923 3.860863 9 H 2.764869 2.162211 1.106015 2.224887 2.892631 10 H 3.880540 3.449690 2.221637 1.099414 2.200879 11 H 3.449623 3.880640 3.358776 2.200875 1.099430 12 H 2.175112 3.358432 3.789229 3.551783 2.253887 13 H 3.358428 2.175122 1.097975 2.254089 3.551922 14 H 3.326484 2.814604 2.221183 1.100674 2.197589 15 H 2.814441 3.326451 3.353908 2.197578 1.100691 16 H 2.162194 2.764840 2.680954 2.892467 2.224759 6 7 8 9 10 6 C 0.000000 7 H 2.230630 0.000000 8 H 3.442299 2.551448 0.000000 9 H 2.680999 3.816197 2.985748 0.000000 10 H 3.358487 4.887750 4.228706 2.484269 0.000000 11 H 2.221476 4.228548 4.887843 3.374453 2.355239 12 H 1.097991 2.448708 4.295665 3.735048 4.259827 13 H 3.789210 4.295675 2.448753 1.772538 2.578603 14 H 3.353776 4.127847 3.325490 3.105572 1.773534 15 H 2.221020 3.325259 4.127782 3.851548 2.943867 16 H 1.106029 2.985717 3.816175 2.213911 3.374136 11 12 13 14 15 11 H 0.000000 12 H 2.578388 0.000000 13 H 4.260083 4.882129 0.000000 14 H 2.943813 4.215921 2.516061 0.000000 15 H 1.773511 2.515952 4.215988 2.344056 0.000000 16 H 2.484261 1.772521 3.735015 3.851418 3.105512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456538 4.4641171 2.6833363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5274601728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825095069456E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002815259 0.000634519 -0.001529349 2 6 -0.002821403 -0.000631928 -0.001530049 3 6 -0.027163783 -0.007431847 -0.014607672 4 6 0.028984424 0.004374360 0.014643778 5 6 0.028914471 -0.004362387 0.014618991 6 6 -0.027088989 0.007413788 -0.014579247 7 1 0.001534316 -0.000784663 0.003163755 8 1 0.001534961 0.000784908 0.003165736 9 1 0.000383009 0.001041198 -0.000656532 10 1 0.000385436 -0.001126789 -0.000142279 11 1 0.000383389 0.001129581 -0.000142730 12 1 -0.001629857 0.000379025 -0.001418592 13 1 -0.001634963 -0.000380234 -0.001420630 14 1 0.000326972 -0.001293745 0.000545703 15 1 0.000325504 0.001295730 0.000544269 16 1 0.000381772 -0.001041517 -0.000655153 ------------------------------------------------------------------- Cartesian Forces: Max 0.028984424 RMS 0.009373762 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 = 0.000008669 at pt 19 Maximum DWI gradient std dev = 0.002626407 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 3.39554 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238621 -0.670741 -0.305848 2 6 0 1.239201 0.669740 -0.305911 3 6 0 0.115433 1.343362 0.428771 4 6 0 -1.250860 0.774113 -0.146110 5 6 0 -1.251429 -0.773206 -0.146081 6 6 0 0.114281 -1.343347 0.428899 7 1 0 1.933968 -1.282413 -0.864324 8 1 0 1.935069 1.280747 -0.864467 9 1 0 0.164595 1.115670 1.512240 10 1 0 -2.081415 1.170426 0.458606 11 1 0 -2.082356 -1.168895 0.458549 12 1 0 0.147219 -2.438990 0.338331 13 1 0 0.149199 2.438955 0.338009 14 1 0 -1.386474 1.163003 -1.169130 15 1 0 -1.387259 -1.162034 -1.169107 16 1 0 0.163628 -1.115535 1.512342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340481 0.000000 3 C 2.420296 1.502125 0.000000 4 C 2.882818 2.497365 1.587857 0.000000 5 C 2.497274 2.882859 2.584304 1.547319 0.000000 6 C 1.502130 2.420311 2.686709 2.584159 1.587711 7 H 1.081455 2.146026 3.445847 3.858531 3.304833 8 H 2.146020 1.081456 2.233262 3.304975 3.858571 9 H 2.765907 2.158542 1.108226 2.206875 2.884962 10 H 3.872586 3.444076 2.203846 1.101166 2.198233 11 H 3.444031 3.872688 3.338053 2.198244 1.101175 12 H 2.175507 3.357331 3.783567 3.537420 2.228387 13 H 3.357321 2.175513 1.099864 2.228505 3.537525 14 H 3.316474 2.807601 2.200351 1.102813 2.194031 15 H 2.807460 3.316443 3.329912 2.194036 1.102824 16 H 2.158534 2.765882 2.687494 2.884789 2.206795 6 7 8 9 10 6 C 0.000000 7 H 2.233249 0.000000 8 H 3.445857 2.563160 0.000000 9 H 2.687549 3.811763 2.968259 0.000000 10 H 3.337815 4.887726 4.230228 2.481471 0.000000 11 H 2.203752 4.230099 4.887823 3.373172 2.339320 12 H 1.099874 2.444693 4.298787 3.743524 4.243720 13 H 3.783555 4.298789 2.444734 1.769220 2.568920 14 H 3.329827 4.135009 3.337564 3.098032 1.769894 15 H 2.200255 3.337355 4.134955 3.845232 2.927742 16 H 1.108234 2.968248 3.811743 2.231205 3.372861 11 12 13 14 15 11 H 0.000000 12 H 2.568773 0.000000 13 H 4.243931 4.877946 0.000000 14 H 2.927684 4.195117 2.501563 0.000000 15 H 1.769879 2.501521 4.195144 2.325037 0.000000 16 H 2.481485 1.769210 3.743483 3.845107 3.097997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736860 4.5254562 2.7020114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8583676342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000333 0.000001 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399855754156E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.002296498 0.000274874 -0.000577434 2 6 -0.002304816 -0.000274091 -0.000578202 3 6 -0.015879854 -0.002843563 -0.010336381 4 6 0.017372918 0.001127832 0.009680800 5 6 0.017329150 -0.001115108 0.009664804 6 6 -0.015829488 0.002826139 -0.010315708 7 1 0.001213810 -0.000487661 0.002648965 8 1 0.001213462 0.000488070 0.002650617 9 1 0.000228031 0.001028830 -0.000538654 10 1 0.000353411 -0.000799536 0.000070281 11 1 0.000351813 0.000802311 0.000069996 12 1 -0.001219048 0.000110585 -0.001342958 13 1 -0.001222601 -0.000111527 -0.001344390 14 1 0.000231650 -0.000991421 0.000393306 15 1 0.000230498 0.000993571 0.000392275 16 1 0.000227562 -0.001029303 -0.000537315 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372918 RMS 0.005711908 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 = 0.000008729 at pt 19 Maximum DWI gradient std dev = 0.005017923 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 = 0.26086 NET REACTION COORDINATE UP TO THIS POINT = 3.65640 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236389 -0.670471 -0.305663 2 6 0 1.236957 0.669468 -0.305727 3 6 0 0.102341 1.342924 0.418340 4 6 0 -1.236490 0.774105 -0.137050 5 6 0 -1.237095 -0.773182 -0.137034 6 6 0 0.101233 -1.342927 0.418486 7 1 0 1.951339 -1.287996 -0.831434 8 1 0 1.952431 1.286336 -0.831559 9 1 0 0.167549 1.131775 1.506260 10 1 0 -2.077538 1.161874 0.461543 11 1 0 -2.078496 -1.160305 0.461484 12 1 0 0.133070 -2.439538 0.318354 13 1 0 0.135013 2.439490 0.318017 14 1 0 -1.385109 1.151544 -1.164897 15 1 0 -1.385906 -1.150546 -1.164884 16 1 0 0.166578 -1.131650 1.506376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339939 0.000000 3 C 2.421570 1.505048 0.000000 4 C 2.868860 2.481399 1.557075 0.000000 5 C 2.481352 2.868908 2.565236 1.547288 0.000000 6 C 1.505048 2.421588 2.685851 2.565141 1.557027 7 H 1.081169 2.149041 3.449996 3.859623 3.303534 8 H 2.149040 1.081169 2.233446 3.303625 3.859670 9 H 2.770122 2.154219 1.110138 2.190827 2.881372 10 H 3.863703 3.437593 2.187812 1.102742 2.192962 11 H 3.437574 3.863795 3.320251 2.192980 1.102744 12 H 2.176306 3.357672 3.783908 3.522866 2.204874 13 H 3.357657 2.176308 1.101631 2.204907 3.522927 14 H 3.306096 2.801036 2.180773 1.104997 2.187003 15 H 2.800922 3.306057 3.307396 2.187018 1.105000 16 H 2.154221 2.770100 2.703972 2.881206 2.190797 6 7 8 9 10 6 C 0.000000 7 H 2.233430 0.000000 8 H 3.450010 2.574332 0.000000 9 H 2.704034 3.808151 2.945350 0.000000 10 H 3.320079 4.889326 4.234177 2.476440 0.000000 11 H 2.187789 4.234090 4.889415 3.374894 2.322179 12 H 1.101633 2.440116 4.302849 3.763853 4.228174 13 H 3.783902 4.302841 2.440143 1.767229 2.558962 14 H 3.307371 4.146619 3.356852 3.089696 1.767731 15 H 2.180747 3.356678 4.146564 3.841514 2.910482 16 H 1.110140 2.945364 3.808131 2.263425 3.374608 11 12 13 14 15 11 H 0.000000 12 H 2.558895 0.000000 13 H 4.228325 4.879029 0.000000 14 H 2.910421 4.171423 2.483669 0.000000 15 H 1.767725 2.483703 4.171397 2.302091 0.000000 16 H 2.476485 1.767227 3.763806 3.841407 3.089692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972509 4.5843149 2.7156355 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1567212338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000474 0.000001 0.000620 Rot= 1.000000 0.000000 0.000448 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165451605943E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893376 -0.000046995 0.000587680 2 6 -0.000901286 0.000045406 0.000586466 3 6 -0.004773062 0.001779588 -0.005697266 4 6 0.005253071 -0.000920973 0.004421023 5 6 0.005244077 0.000929425 0.004418026 6 6 -0.004757873 -0.001789221 -0.005690243 7 1 0.000731945 -0.000037260 0.001784502 8 1 0.000730806 0.000037515 0.001785359 9 1 0.000158323 0.001035609 -0.000375165 10 1 0.000194053 -0.000367041 0.000235614 11 1 0.000193590 0.000368964 0.000235602 12 1 -0.000622343 -0.000132348 -0.001186968 13 1 -0.000623608 0.000131948 -0.001187427 14 1 -0.000046076 -0.000539096 0.000228689 15 1 -0.000046361 0.000540724 0.000228477 16 1 0.000158119 -0.001036245 -0.000374369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697266 RMS 0.002186615 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 = 0.000006297 at pt 33 Maximum DWI gradient std dev = 0.014491796 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.91424 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236165 -0.670345 -0.301902 2 6 0 1.236716 0.669336 -0.301970 3 6 0 0.096815 1.350993 0.405969 4 6 0 -1.231732 0.772370 -0.129090 5 6 0 -1.232340 -0.771429 -0.129073 6 6 0 0.095723 -1.351011 0.406123 7 1 0 1.974152 -1.288278 -0.794877 8 1 0 1.975215 1.286614 -0.794998 9 1 0 0.171719 1.165444 1.498643 10 1 0 -2.074098 1.156306 0.471580 11 1 0 -2.075056 -1.154701 0.471527 12 1 0 0.122014 -2.446545 0.281561 13 1 0 0.123948 2.446487 0.281225 14 1 0 -1.392614 1.142052 -1.159395 15 1 0 -1.393409 -1.141019 -1.159382 16 1 0 0.170738 -1.165341 1.498770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339682 0.000000 3 C 2.425903 1.505060 0.000000 4 C 2.863880 2.476639 1.544710 0.000000 5 C 2.476612 2.863902 2.560781 1.543800 0.000000 6 C 1.505062 2.425914 2.702004 2.560730 1.544701 7 H 1.081430 2.149192 3.454298 3.868752 3.315421 8 H 2.149193 1.081429 2.230438 3.315477 3.868774 9 H 2.783008 2.150011 1.110845 2.184879 2.893496 10 H 3.859114 3.434677 2.180612 1.103535 2.187579 11 H 3.434672 3.859176 3.316598 2.187588 1.103534 12 H 2.176384 3.360325 3.799659 3.516061 2.192923 13 H 3.360313 2.176380 1.102907 2.192919 3.516084 14 H 3.306139 2.805710 2.170810 1.106380 2.179142 15 H 2.805613 3.306071 3.298669 2.179152 1.106380 16 H 2.150017 2.782986 2.744378 2.893367 2.184872 6 7 8 9 10 6 C 0.000000 7 H 2.230433 0.000000 8 H 3.454308 2.574893 0.000000 9 H 2.744435 3.811792 2.920286 0.000000 10 H 3.316480 4.895735 4.244777 2.469541 0.000000 11 H 2.180619 4.244727 4.895794 3.389106 2.311007 12 H 1.102907 2.435306 4.304627 3.811854 4.223689 13 H 3.799656 4.304616 2.435313 1.767897 2.555818 14 H 3.298690 4.168271 3.390568 3.084291 1.767682 15 H 2.170811 3.390430 4.168190 3.851558 2.898461 16 H 1.110845 2.920314 3.811770 2.330785 3.388871 11 12 13 14 15 11 H 0.000000 12 H 2.555790 0.000000 13 H 4.223789 4.893032 0.000000 14 H 2.898398 4.153129 2.465136 0.000000 15 H 1.767680 2.465202 4.153062 2.283072 0.000000 16 H 2.469601 1.767896 3.811811 3.851489 3.084302 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962726 4.6135585 2.7083855 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2166176902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000490 0.000001 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587927223961E-03 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.37D-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 0.000625447 -0.000148048 0.001532676 2 6 0.000621491 0.000145484 0.001531381 3 6 -0.000439305 0.003134098 -0.003417710 4 6 -0.000133230 -0.000303975 0.001843583 5 6 -0.000130566 0.000308457 0.001845242 6 6 -0.000439180 -0.003136593 -0.003417586 7 1 0.000260626 0.000239775 0.000835743 8 1 0.000259808 -0.000239762 0.000835595 9 1 0.000068873 0.000932066 -0.000337092 10 1 0.000075817 -0.000070022 0.000304589 11 1 0.000076085 0.000070554 0.000304827 12 1 -0.000154792 -0.000055015 -0.000940452 13 1 -0.000154706 0.000054988 -0.000940148 14 1 -0.000302515 -0.000149220 0.000178068 15 1 -0.000302328 0.000149876 0.000178242 16 1 0.000068476 -0.000932664 -0.000336959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417710 RMS 0.001135515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029646271 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 = 0.25030 NET REACTION COORDINATE UP TO THIS POINT = 4.16454 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238987 -0.670232 -0.295294 2 6 0 1.239527 0.669216 -0.295366 3 6 0 0.095595 1.361781 0.393528 4 6 0 -1.233550 0.771875 -0.122955 5 6 0 -1.234151 -0.770920 -0.122933 6 6 0 0.094503 -1.361805 0.393682 7 1 0 1.991729 -1.284342 -0.770775 8 1 0 1.992768 1.282668 -0.770906 9 1 0 0.173875 1.203787 1.490275 10 1 0 -2.071084 1.154162 0.486164 11 1 0 -2.072033 -1.152544 0.486123 12 1 0 0.117637 -2.454514 0.240890 13 1 0 0.119581 2.454449 0.240569 14 1 0 -1.408388 1.138128 -1.152658 15 1 0 -1.409179 -1.137073 -1.152640 16 1 0 0.172875 -1.203704 1.490408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339448 0.000000 3 C 2.431234 1.504261 0.000000 4 C 2.867545 2.481204 1.543169 0.000000 5 C 2.481181 2.867544 2.565808 1.542796 0.000000 6 C 1.504262 2.431237 2.723586 2.565781 1.543165 7 H 1.081589 2.146674 3.457296 3.879449 3.330106 8 H 2.146674 1.081589 2.227427 3.330147 3.879445 9 H 2.799048 2.147066 1.110830 2.184011 2.912807 10 H 3.859490 3.436002 2.178575 1.103917 2.185726 11 H 3.435999 3.859528 3.320996 2.185730 1.103917 12 H 2.174530 3.362127 3.819410 3.516771 2.189563 13 H 3.362120 2.174526 1.103583 2.189559 3.516778 14 H 3.318710 2.822460 2.168566 1.106796 2.176042 15 H 2.822369 3.318620 3.301402 2.176047 1.106797 16 H 2.147072 2.799029 2.791206 2.912711 2.184009 6 7 8 9 10 6 C 0.000000 7 H 2.227427 0.000000 8 H 3.457298 2.567010 0.000000 9 H 2.791250 3.822006 2.903022 0.000000 10 H 3.320905 4.902311 4.255777 2.459785 0.000000 11 H 2.178581 4.255741 4.902345 3.406570 2.306706 12 H 1.103583 2.430019 4.301904 3.866173 4.227671 13 H 3.819407 4.301897 2.430017 1.768861 2.559312 14 H 3.301442 4.192254 3.425564 3.081065 1.767813 15 H 2.168566 3.425447 4.192148 3.869197 2.893710 16 H 1.110830 2.903047 3.821988 2.407491 3.406375 11 12 13 14 15 11 H 0.000000 12 H 2.559281 0.000000 13 H 4.227749 4.908964 0.000000 14 H 2.893649 4.144612 2.451218 0.000000 15 H 1.767812 2.451274 4.144535 2.275201 0.000000 16 H 2.459841 1.768861 3.866138 3.869156 3.081077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809376 4.6165202 2.6887270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095544278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000104 0.000000 -0.000151 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137782475292E-03 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000773138 -0.000064200 0.001578585 2 6 0.000771319 0.000062667 0.001577667 3 6 -0.000192195 0.002406444 -0.002750847 4 6 -0.000517373 0.000003151 0.001321991 5 6 -0.000516305 -0.000000680 0.001323012 6 6 -0.000192883 -0.002407585 -0.002750906 7 1 0.000217727 0.000129408 0.000457321 8 1 0.000217400 -0.000129446 0.000457044 9 1 0.000014001 0.000741394 -0.000326640 10 1 0.000087185 -0.000042525 0.000275775 11 1 0.000087372 0.000042703 0.000275957 12 1 -0.000065658 0.000061736 -0.000736992 13 1 -0.000065634 -0.000061636 -0.000736714 14 1 -0.000315847 -0.000064572 0.000180673 15 1 -0.000315793 0.000064949 0.000180784 16 1 0.000013547 -0.000741808 -0.000326711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750906 RMS 0.000917612 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025152964 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 = 0.26055 NET REACTION COORDINATE UP TO THIS POINT = 4.42509 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242812 -0.670083 -0.287849 2 6 0 1.243346 0.669061 -0.287925 3 6 0 0.094612 1.372041 0.380487 4 6 0 -1.236308 0.771685 -0.116927 5 6 0 -1.236905 -0.770720 -0.116902 6 6 0 0.093515 -1.372068 0.380641 7 1 0 2.007973 -1.280461 -0.749237 8 1 0 2.008995 1.278776 -0.749379 9 1 0 0.174920 1.242297 1.480812 10 1 0 -2.067400 1.152123 0.502772 11 1 0 -2.068342 -1.150497 0.502741 12 1 0 0.114373 -2.461019 0.199299 13 1 0 0.116325 2.460949 0.198991 14 1 0 -1.427036 1.135565 -1.144888 15 1 0 -1.427827 -1.134491 -1.144866 16 1 0 0.173896 -1.242232 1.480949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339145 0.000000 3 C 2.436249 1.503511 0.000000 4 C 2.872968 2.487660 1.542463 0.000000 5 C 2.487640 2.872954 2.571334 1.542405 0.000000 6 C 1.503511 2.436247 2.744109 2.571319 1.542461 7 H 1.082086 2.144318 3.460201 3.890562 3.344984 8 H 2.144318 1.082086 2.224895 3.345015 3.890544 9 H 2.815272 2.144426 1.110855 2.183073 2.932265 10 H 3.860443 3.437962 2.176605 1.104298 2.184271 11 H 3.437961 3.860469 3.325133 2.184274 1.104298 12 H 2.172128 3.362940 3.837390 3.517770 2.187017 13 H 3.362937 2.172124 1.104143 2.187014 3.517770 14 H 3.335112 2.843053 2.167510 1.107018 2.174127 15 H 2.842968 3.335013 3.305635 2.174130 1.107019 16 H 2.144431 2.815259 2.837556 2.932191 2.183074 6 7 8 9 10 6 C 0.000000 7 H 2.224897 0.000000 8 H 3.460200 2.559237 0.000000 9 H 2.837589 3.833733 2.887718 0.000000 10 H 3.325058 4.908529 4.266253 2.447997 0.000000 11 H 2.176609 4.266226 4.908549 3.422617 2.302619 12 H 1.104143 2.424698 4.298331 3.919246 4.231668 13 H 3.837387 4.298327 2.424693 1.769635 2.563973 14 H 3.305683 4.218176 3.461683 3.077654 1.767802 15 H 2.167509 3.461582 4.218058 3.887429 2.890046 16 H 1.110855 2.887738 3.833723 2.484529 3.422450 11 12 13 14 15 11 H 0.000000 12 H 2.563940 0.000000 13 H 4.231734 4.921967 0.000000 14 H 2.889988 4.137414 2.438158 0.000000 15 H 1.767802 2.438204 4.137335 2.270056 0.000000 16 H 2.448048 1.769636 3.919219 3.887406 3.077666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664701 4.6144547 2.6679668 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858756521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000042 0.000000 -0.000223 Rot= 1.000000 0.000000 -0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715189659104E-03 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645938 -0.000060394 0.001280644 2 6 0.000645225 0.000059660 0.001280102 3 6 -0.000135644 0.001726009 -0.002149140 4 6 -0.000455767 0.000027834 0.001008745 5 6 -0.000455513 -0.000026660 0.001009328 6 6 -0.000136564 -0.001726615 -0.002149169 7 1 0.000156417 0.000088285 0.000344897 8 1 0.000156277 -0.000088306 0.000344736 9 1 0.000000155 0.000566387 -0.000314800 10 1 0.000091051 -0.000038144 0.000213854 11 1 0.000091158 0.000038211 0.000213962 12 1 -0.000045158 0.000124026 -0.000555557 13 1 -0.000045233 -0.000123908 -0.000555394 14 1 -0.000256037 -0.000046229 0.000171296 15 1 -0.000256051 0.000046473 0.000171380 16 1 -0.000000255 -0.000566629 -0.000314884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149169 RMS 0.000705736 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 = 0.000000481 at pt 47 Maximum DWI gradient std dev = 0.032981549 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 4.68629 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246884 -0.669923 -0.280224 2 6 0 1.247414 0.668898 -0.280302 3 6 0 0.093632 1.381633 0.367187 4 6 0 -1.239254 0.771490 -0.110871 5 6 0 -1.239852 -0.770519 -0.110843 6 6 0 0.092530 -1.381663 0.367340 7 1 0 2.023879 -1.276913 -0.727340 8 1 0 2.024891 1.275220 -0.727488 9 1 0 0.175705 1.280351 1.470435 10 1 0 -2.063254 1.150081 0.519987 11 1 0 -2.064194 -1.148450 0.519964 12 1 0 0.111267 -2.466087 0.157673 13 1 0 0.113224 2.466013 0.157374 14 1 0 -1.446433 1.133343 -1.136543 15 1 0 -1.447227 -1.132252 -1.136518 16 1 0 0.174653 -1.280297 1.470576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338822 0.000000 3 C 2.440903 1.502812 0.000000 4 C 2.878755 2.494544 1.541882 0.000000 5 C 2.494526 2.878737 2.576519 1.542009 0.000000 6 C 1.502812 2.440901 2.763296 2.576510 1.541881 7 H 1.082623 2.142177 3.462904 3.901798 3.359828 8 H 2.142177 1.082623 2.222476 3.359852 3.901775 9 H 2.831218 2.141848 1.110923 2.182104 2.951323 10 H 3.861316 3.439843 2.174655 1.104667 2.182806 11 H 3.439843 3.861337 3.328794 2.182807 1.104667 12 H 2.169696 3.363151 3.853460 3.518228 2.184622 13 H 3.363149 2.169693 1.104666 2.184619 3.518223 14 H 3.352463 2.864554 2.166715 1.107187 2.172425 15 H 2.864476 3.352363 3.309833 2.172427 1.107188 16 H 2.141853 2.831210 2.882690 2.951261 2.182105 6 7 8 9 10 6 C 0.000000 7 H 2.222477 0.000000 8 H 3.462902 2.552133 0.000000 9 H 2.882717 3.845200 2.872347 0.000000 10 H 3.328728 4.914345 4.276072 2.435828 0.000000 11 H 2.174658 4.276050 4.914359 3.437967 2.298531 12 H 1.104666 2.419807 4.294513 3.970301 4.235148 13 H 3.853456 4.294511 2.419802 1.770262 2.569090 14 H 3.309883 4.244980 3.498221 3.073968 1.767722 15 H 2.166713 3.498133 4.244860 3.905223 2.886614 16 H 1.110923 2.872365 3.845196 2.560649 3.437817 11 12 13 14 15 11 H 0.000000 12 H 2.569056 0.000000 13 H 4.235205 4.932100 0.000000 14 H 2.886559 4.130051 2.425441 0.000000 15 H 1.767722 2.425479 4.129973 2.265595 0.000000 16 H 2.435874 1.770262 3.970279 3.905208 3.073980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537248 4.6108910 2.6477999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8653255912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115079144646E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000468920 -0.000068312 0.000959144 2 6 0.000468747 0.000067966 0.000958934 3 6 -0.000090989 0.001209289 -0.001583100 4 6 -0.000330795 0.000039198 0.000744138 5 6 -0.000330851 -0.000038675 0.000744471 6 6 -0.000091811 -0.001209595 -0.001583095 7 1 0.000090922 0.000069893 0.000268634 8 1 0.000090865 -0.000069893 0.000268574 9 1 -0.000005258 0.000418118 -0.000293759 10 1 0.000084691 -0.000031102 0.000149675 11 1 0.000084757 0.000031114 0.000149736 12 1 -0.000031385 0.000160618 -0.000395264 13 1 -0.000031510 -0.000160532 -0.000395181 14 1 -0.000185352 -0.000036316 0.000150422 15 1 -0.000185376 0.000036473 0.000150489 16 1 -0.000005575 -0.000418243 -0.000293818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583100 RMS 0.000516592 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 = 0.000000481 at pt 47 Maximum DWI gradient std dev = 0.044982743 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.94753 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250918 -0.669760 -0.272506 2 6 0 1.251447 0.668732 -0.272584 3 6 0 0.092659 1.390803 0.353745 4 6 0 -1.242158 0.771294 -0.104775 5 6 0 -1.242756 -0.770319 -0.104745 6 6 0 0.091551 -1.390835 0.353898 7 1 0 2.039330 -1.273580 -0.704961 8 1 0 2.040337 1.271877 -0.705112 9 1 0 0.176395 1.318374 1.459237 10 1 0 -2.058720 1.148088 0.537342 11 1 0 -2.059658 -1.146456 0.537326 12 1 0 0.108261 -2.469958 0.115945 13 1 0 0.110220 2.469881 0.115651 14 1 0 -1.465914 1.131240 -1.127803 15 1 0 -1.466712 -1.130135 -1.127775 16 1 0 0.175315 -1.318328 1.459382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338492 0.000000 3 C 2.445337 1.502153 0.000000 4 C 2.884475 2.501349 1.541353 0.000000 5 C 2.501333 2.884456 2.581471 1.541613 0.000000 6 C 1.502153 2.445334 2.781638 2.581465 1.541352 7 H 1.083148 2.140160 3.465447 3.912786 3.374258 8 H 2.140159 1.083148 2.220083 3.374279 3.912762 9 H 2.847141 2.139387 1.111023 2.181221 2.970298 10 H 3.861882 3.441362 2.172799 1.105017 2.181367 11 H 3.441363 3.861901 3.332245 2.181367 1.105017 12 H 2.167319 3.362916 3.868109 3.518247 2.182366 13 H 3.362916 2.167317 1.105173 2.182364 3.518241 14 H 3.369912 2.886064 2.165989 1.107345 2.170801 15 H 2.885991 3.369816 3.313860 2.170802 1.107345 16 H 2.139392 2.847135 2.927226 2.970242 2.181222 6 7 8 9 10 6 C 0.000000 7 H 2.220085 0.000000 8 H 3.465444 2.545457 0.000000 9 H 2.927250 3.856489 2.856720 0.000000 10 H 3.332184 4.919534 4.285007 2.423763 0.000000 11 H 2.172801 4.284990 4.919547 3.453294 2.294544 12 H 1.105173 2.415416 4.290499 4.020017 4.238354 13 H 3.868106 4.290498 2.415412 1.770754 2.574736 14 H 3.313909 4.271848 3.534437 3.070012 1.767600 15 H 2.165987 3.534356 4.271732 3.922707 2.883295 16 H 1.111022 2.856736 3.856488 2.636702 3.453155 11 12 13 14 15 11 H 0.000000 12 H 2.574703 0.000000 13 H 4.238405 4.939840 0.000000 14 H 2.883242 4.122325 2.412952 0.000000 15 H 1.767601 2.412986 4.122249 2.261375 0.000000 16 H 2.423805 1.770755 4.019997 3.922696 3.070024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416998 4.6071189 2.6284240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7492565612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146012087475E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000290614 -0.000077339 0.000666590 2 6 0.000290649 0.000077182 0.000666575 3 6 -0.000049602 0.000808502 -0.001062944 4 6 -0.000200036 0.000050529 0.000507708 5 6 -0.000200154 -0.000050309 0.000507895 6 6 -0.000050208 -0.000808651 -0.001062917 7 1 0.000031831 0.000056945 0.000197108 8 1 0.000031795 -0.000056930 0.000197099 9 1 -0.000009347 0.000290582 -0.000272586 10 1 0.000074906 -0.000024361 0.000090770 11 1 0.000074955 0.000024347 0.000090799 12 1 -0.000019706 0.000186774 -0.000253359 13 1 -0.000019855 -0.000186726 -0.000253315 14 1 -0.000118129 -0.000028697 0.000126570 15 1 -0.000118145 0.000028796 0.000126621 16 1 -0.000009568 -0.000290643 -0.000272614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062944 RMS 0.000351662 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 = 0.000000477 at pt 47 Maximum DWI gradient std dev = 0.065943632 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 5.20878 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254764 -0.669596 -0.264700 2 6 0 1.255293 0.668567 -0.264779 3 6 0 0.091705 1.399726 0.340227 4 6 0 -1.244889 0.771110 -0.098650 5 6 0 -1.245488 -0.770132 -0.098618 6 6 0 0.090590 -1.399759 0.340380 7 1 0 2.054121 -1.270375 -0.682331 8 1 0 2.055125 1.268664 -0.682481 9 1 0 0.177007 1.356699 1.447246 10 1 0 -2.053806 1.146139 0.554647 11 1 0 -2.054743 -1.144506 0.554638 12 1 0 0.105367 -2.472761 0.074016 13 1 0 0.107328 2.472681 0.073725 14 1 0 -1.485182 1.129188 -1.118750 15 1 0 -1.485983 -1.128069 -1.118720 16 1 0 0.175898 -1.356656 1.447395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338163 0.000000 3 C 2.449640 1.501519 0.000000 4 C 2.889891 2.507792 1.540862 0.000000 5 C 2.507778 2.889874 2.586301 1.541242 0.000000 6 C 1.501520 2.449637 2.799485 2.586295 1.540861 7 H 1.083662 2.138217 3.467872 3.923240 3.387976 8 H 2.138216 1.083662 2.217685 3.387995 3.923217 9 H 2.863248 2.137113 1.111134 2.180481 2.989414 10 H 3.861976 3.442335 2.171060 1.105347 2.179961 11 H 3.442337 3.861996 3.335615 2.179961 1.105346 12 H 2.165005 3.362299 3.881650 3.517911 2.180265 13 H 3.362298 2.165003 1.105668 2.180264 3.517904 14 H 3.387082 2.907170 2.165266 1.107504 2.169226 15 H 2.907101 3.386991 3.317736 2.169228 1.107504 16 H 2.137118 2.863243 2.971624 2.989361 2.180482 6 7 8 9 10 6 C 0.000000 7 H 2.217686 0.000000 8 H 3.467870 2.539039 0.000000 9 H 2.971646 3.867838 2.840918 0.000000 10 H 3.335557 4.923893 4.292879 2.411968 0.000000 11 H 2.171062 4.292866 4.923907 3.468930 2.290645 12 H 1.105668 2.411521 4.286269 4.068864 4.241400 13 H 3.881647 4.286268 2.411518 1.771111 2.580988 14 H 3.317784 4.298258 3.569812 3.065773 1.767450 15 H 2.165264 3.569737 4.298148 3.940023 2.880035 16 H 1.111133 2.840933 3.867838 2.713355 3.468798 11 12 13 14 15 11 H 0.000000 12 H 2.580956 0.000000 13 H 4.241447 4.945442 0.000000 14 H 2.879985 4.114191 2.400636 0.000000 15 H 1.767451 2.400668 4.114118 2.257258 0.000000 16 H 2.412008 1.771111 4.068845 3.940013 3.065786 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296798 4.6038825 2.6098976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6378371163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165829753882E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.96D-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 0.000135269 -0.000085600 0.000406193 2 6 0.000135351 0.000085548 0.000406215 3 6 -0.000013606 0.000482997 -0.000598058 4 6 -0.000086820 0.000060563 0.000298683 5 6 -0.000086918 -0.000060486 0.000298768 6 6 -0.000013988 -0.000483070 -0.000598029 7 1 -0.000016620 0.000045922 0.000131057 8 1 -0.000016655 -0.000045892 0.000131065 9 1 -0.000012868 0.000177386 -0.000252874 10 1 0.000063675 -0.000018464 0.000039225 11 1 0.000063712 0.000018436 0.000039232 12 1 -0.000009857 0.000206268 -0.000127153 13 1 -0.000010019 -0.000206247 -0.000127124 14 1 -0.000058830 -0.000022273 0.000102822 15 1 -0.000058830 0.000022327 0.000102859 16 1 -0.000012999 -0.000177417 -0.000252881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598058 RMS 0.000211805 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 = 0.109004082 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.47004 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258373 -0.669435 -0.256807 2 6 0 1.258902 0.668404 -0.256884 3 6 0 0.090774 1.408454 0.326655 4 6 0 -1.247407 0.770943 -0.092501 5 6 0 -1.248007 -0.769963 -0.092467 6 6 0 0.089652 -1.408488 0.326808 7 1 0 2.068194 -1.267268 -0.659550 8 1 0 2.069196 1.265549 -0.659697 9 1 0 0.177534 1.395395 1.434432 10 1 0 -2.048512 1.144225 0.571853 11 1 0 -2.049448 -1.142593 0.571846 12 1 0 0.102595 -2.474515 0.031876 13 1 0 0.104557 2.474432 0.031586 14 1 0 -1.504145 1.127170 -1.109413 15 1 0 -1.504948 -1.126036 -1.109382 16 1 0 0.176396 -1.395354 1.434585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337838 0.000000 3 C 2.453840 1.500904 0.000000 4 C 2.894930 2.513786 1.540403 0.000000 5 C 2.513773 2.894914 2.591042 1.540907 0.000000 6 C 1.500904 2.453838 2.816942 2.591036 1.540402 7 H 1.084167 2.136333 3.470198 3.933073 3.400895 8 H 2.136333 1.084167 2.215280 3.400913 3.933052 9 H 2.879587 2.135046 1.111246 2.179890 3.008714 10 H 3.861544 3.442702 2.169443 1.105655 2.178588 11 H 3.442706 3.861565 3.338939 2.178588 1.105655 12 H 2.162747 3.361304 3.894160 3.517240 2.178321 13 H 3.361303 2.162745 1.106149 2.178320 3.517232 14 H 3.403855 2.927746 2.164527 1.107665 2.167695 15 H 2.927680 3.403767 3.321471 2.167696 1.107665 16 H 2.135050 2.879580 3.015987 3.008662 2.179891 6 7 8 9 10 6 C 0.000000 7 H 2.215282 0.000000 8 H 3.470196 2.532817 0.000000 9 H 3.016009 3.879321 2.825000 0.000000 10 H 3.338883 4.927365 4.299646 2.400502 0.000000 11 H 2.169446 4.299635 4.927381 3.484951 2.286818 12 H 1.106149 2.408131 4.281807 4.116913 4.244304 13 H 3.894156 4.281806 2.408128 1.771334 2.587865 14 H 3.321518 4.324039 3.604187 3.061230 1.767281 15 H 2.164525 3.604114 4.323934 3.957189 2.876821 16 H 1.111246 2.825015 3.879319 2.790749 3.484822 11 12 13 14 15 11 H 0.000000 12 H 2.587832 0.000000 13 H 4.244348 4.948947 0.000000 14 H 2.876771 4.105641 2.388496 0.000000 15 H 1.767281 2.388526 4.105568 2.253207 0.000000 16 H 2.400539 1.771334 4.116894 3.957179 3.061244 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174562 4.6014172 2.5922275 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5311331998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175951841541E-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 0.000011413 -0.000092928 0.000176096 2 6 0.000011491 0.000092945 0.000176089 3 6 0.000016478 0.000211938 -0.000191108 4 6 0.000001308 0.000068556 0.000116154 5 6 0.000001244 -0.000068556 0.000116152 6 6 0.000016299 -0.000211967 -0.000191080 7 1 -0.000054995 0.000036463 0.000072326 8 1 -0.000055027 -0.000036416 0.000072335 9 1 -0.000015824 0.000075453 -0.000233796 10 1 0.000052031 -0.000013440 -0.000004908 11 1 0.000052052 0.000013403 -0.000004913 12 1 -0.000001731 0.000219584 -0.000015383 13 1 -0.000001902 -0.000219582 -0.000015355 14 1 -0.000008484 -0.000016725 0.000080583 15 1 -0.000008473 0.000016743 0.000080594 16 1 -0.000015878 -0.000075470 -0.000233786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233796 RMS 0.000105689 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 = 0.227483824 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.73132 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231594 -0.711928 -0.278564 2 6 0 1.232241 0.710834 -0.278537 3 6 0 0.370888 1.415142 0.518486 4 6 0 -1.499022 0.684110 -0.256311 5 6 0 -1.499260 -0.683118 -0.256223 6 6 0 0.369521 -1.415099 0.518535 7 1 0 1.814423 -1.221130 -1.046074 8 1 0 1.814944 1.219359 -1.046592 9 1 0 0.024572 1.036272 1.475431 10 1 0 -2.000143 1.250257 0.519233 11 1 0 -2.000921 -1.248752 0.519356 12 1 0 0.243183 -2.483782 0.408615 13 1 0 0.245564 2.483906 0.408594 14 1 0 -1.308668 1.246301 -1.163041 15 1 0 -1.309217 -1.245344 -1.162964 16 1 0 0.023909 -1.036376 1.475771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422762 0.000000 3 C 2.429101 1.368659 0.000000 4 C 3.066869 2.731485 2.152041 0.000000 5 C 2.731097 3.066708 2.915531 1.367229 0.000000 6 C 1.368571 2.428827 2.830241 2.915222 2.151369 7 H 1.089976 2.158826 3.388447 3.902894 3.448741 8 H 2.158711 1.089976 2.138481 3.448682 3.902314 9 H 2.754923 2.154247 1.085919 2.333300 2.876976 10 H 3.864036 3.372792 2.376758 1.083103 2.142464 11 H 3.372538 3.863930 3.566765 2.142316 1.083110 12 H 2.142110 3.414086 3.902561 3.675996 2.592393 13 H 3.414352 2.142305 1.081684 2.593250 3.676471 14 H 3.327145 2.743227 2.382635 1.083721 2.140398 15 H 2.742703 3.326839 3.567663 2.140290 1.083695 16 H 2.154404 2.755069 2.654567 2.877412 2.333375 6 7 8 9 10 6 C 0.000000 7 H 2.138543 0.000000 8 H 3.388103 2.440488 0.000000 9 H 2.654027 3.828501 3.098315 0.000000 10 H 3.566431 4.807167 4.124034 2.249351 0.000000 11 H 2.376272 4.124098 4.806724 3.199694 2.499009 12 H 1.081724 2.485801 4.278003 3.684653 4.357498 13 H 3.902524 4.278396 2.485881 1.811801 2.564631 14 H 3.567502 3.981908 3.125899 2.963643 1.818845 15 H 2.382104 3.125920 3.981041 3.734421 3.087910 16 H 1.085900 3.098350 3.828637 2.072648 3.200069 11 12 13 14 15 11 H 0.000000 12 H 2.563896 0.000000 13 H 4.357947 4.967689 0.000000 14 H 3.087874 4.334958 2.533248 0.000000 15 H 1.818974 2.532496 4.335257 2.491645 0.000000 16 H 2.249394 1.811597 3.685157 3.734930 2.963751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833909 3.8279681 2.4375751 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9277015500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000860 -0.000006 -0.002910 Rot= 0.999999 -0.000001 0.001455 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111887625213 A.U. after 17 cycles NFock= 16 Conv=0.82D-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=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066061 -0.002486134 0.000638791 2 6 -0.000162771 0.002602027 0.000609520 3 6 0.010060799 0.003703018 0.003800426 4 6 -0.010376777 -0.002410649 -0.004170744 5 6 -0.010414373 0.002458972 -0.004161482 6 6 0.010008204 -0.003871546 0.003858923 7 1 -0.000255538 0.000168696 -0.000316852 8 1 -0.000217004 -0.000159224 -0.000297566 9 1 -0.000496175 -0.000035528 -0.000611758 10 1 0.000448335 0.000029356 0.000060983 11 1 0.000446517 -0.000048106 0.000056624 12 1 0.000428892 -0.000221405 0.000283391 13 1 0.000426809 0.000208323 0.000277949 14 1 0.000343732 0.000007787 0.000305595 15 1 0.000332177 -0.000027149 0.000290980 16 1 -0.000506764 0.000081562 -0.000624781 ------------------------------------------------------------------- Cartesian Forces: Max 0.010414373 RMS 0.003350850 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 = 0.000029535 at pt 16 Maximum DWI gradient std dev = 0.035998078 at pt 20 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 = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 0.26106 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231080 -0.716519 -0.277137 2 6 0 1.231690 0.715515 -0.277185 3 6 0 0.388033 1.421134 0.524209 4 6 0 -1.516297 0.679083 -0.263183 5 6 0 -1.516608 -0.678060 -0.263113 6 6 0 0.386668 -1.421231 0.524293 7 1 0 1.810326 -1.218443 -1.052371 8 1 0 1.811270 1.216813 -1.052583 9 1 0 0.014369 1.034542 1.467284 10 1 0 -1.993547 1.252384 0.521837 11 1 0 -1.994357 -1.251010 0.521880 12 1 0 0.252702 -2.488612 0.414415 13 1 0 0.255026 2.488614 0.414234 14 1 0 -1.302169 1.248315 -1.159885 15 1 0 -1.302904 -1.247436 -1.159838 16 1 0 0.013555 -1.034239 1.467440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432035 0.000000 3 C 2.433607 1.360840 0.000000 4 C 3.081555 2.748264 2.190228 0.000000 5 C 2.747992 3.081459 2.941793 1.357144 0.000000 6 C 1.360860 2.433539 2.842365 2.941550 2.189697 7 H 1.090156 2.162389 3.387608 3.910223 3.461709 8 H 2.162339 1.090163 2.133922 3.461937 3.910061 9 H 2.754924 2.151005 1.085573 2.337478 2.875964 10 H 3.861756 3.365831 2.387552 1.082912 2.137811 11 H 3.365643 3.861749 3.579964 2.137786 1.082927 12 H 2.139107 3.420988 3.913627 3.690906 2.620611 13 H 3.421046 2.139114 1.081341 2.621236 3.691248 14 H 3.325232 2.735594 2.392242 1.083489 2.135674 15 H 2.735344 3.325119 3.580020 2.135650 1.083501 16 H 2.151014 2.754852 2.656836 2.875931 2.337323 6 7 8 9 10 6 C 0.000000 7 H 2.133961 0.000000 8 H 3.387522 2.435256 0.000000 9 H 2.656814 3.827541 3.100291 0.000000 10 H 3.579616 4.801309 4.117851 2.230034 0.000000 11 H 2.387104 4.117638 4.801238 3.186302 2.503395 12 H 1.081352 2.488168 4.279181 3.684827 4.364886 13 H 3.913608 4.279271 2.488157 1.811396 2.568253 14 H 3.579819 3.972919 3.115446 2.946351 1.818298 15 H 2.391894 3.115219 3.972670 3.720807 3.090974 16 H 1.085589 3.100284 3.827471 2.068782 3.186106 11 12 13 14 15 11 H 0.000000 12 H 2.567583 0.000000 13 H 4.365329 4.977226 0.000000 14 H 3.090968 4.342887 2.537922 0.000000 15 H 1.818322 2.537459 4.343146 2.495751 0.000000 16 H 2.229975 1.811423 3.684840 3.720756 2.946372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606522 3.7817090 2.4151686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7327167500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000338 0.000004 -0.000125 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109559238107 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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041600 -0.003471152 0.000871753 2 6 -0.000031735 0.003480486 0.000853481 3 6 0.015295434 0.005854715 0.005772403 4 6 -0.015984079 -0.003381437 -0.006347893 5 6 -0.016018424 0.003395966 -0.006362097 6 6 0.015315275 -0.005881093 0.005783488 7 1 -0.000282921 0.000221057 -0.000432778 8 1 -0.000276241 -0.000217173 -0.000429427 9 1 -0.000632710 -0.000050363 -0.000718755 10 1 0.000438335 0.000088607 0.000081330 11 1 0.000436872 -0.000088789 0.000080253 12 1 0.000833264 -0.000402690 0.000506222 13 1 0.000831136 0.000400687 0.000502076 14 1 0.000377713 0.000085521 0.000282806 15 1 0.000374320 -0.000085826 0.000281251 16 1 -0.000634641 0.000051483 -0.000724111 ------------------------------------------------------------------- Cartesian Forces: Max 0.016018424 RMS 0.005105498 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 = 0.000017227 at pt 45 Maximum DWI gradient std dev = 0.021069513 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 0.52215 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231056 -0.720303 -0.276158 2 6 0 1.231675 0.719307 -0.276217 3 6 0 0.404982 1.427594 0.530432 4 6 0 -1.533996 0.675253 -0.270196 5 6 0 -1.534337 -0.674214 -0.270140 6 6 0 0.403635 -1.427718 0.530527 7 1 0 1.807265 -1.215855 -1.057996 8 1 0 1.808255 1.214251 -1.058176 9 1 0 0.006521 1.033902 1.460025 10 1 0 -1.989665 1.254198 0.523218 11 1 0 -1.990493 -1.252825 0.523253 12 1 0 0.264978 -2.494238 0.421498 13 1 0 0.267281 2.494219 0.421286 14 1 0 -1.298162 1.250099 -1.157632 15 1 0 -1.298930 -1.249219 -1.157597 16 1 0 0.005682 -1.033586 1.460162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439610 0.000000 3 C 2.438534 1.354907 0.000000 4 C 3.097276 2.766027 2.228600 0.000000 5 C 2.765784 3.097218 2.969760 1.349467 0.000000 6 C 1.354917 2.438483 2.855312 2.969521 2.228133 7 H 1.090349 2.165026 3.387820 3.919304 3.475687 8 H 2.164996 1.090355 2.130344 3.475927 3.919212 9 H 2.755186 2.148141 1.085315 2.344245 2.878433 10 H 3.861437 3.361880 2.400928 1.082736 2.134364 11 H 3.361698 3.861453 3.594857 2.134347 1.082747 12 H 2.137025 3.427562 3.925842 3.709504 2.651111 13 H 3.427600 2.137026 1.081001 2.651675 3.709834 14 H 3.325120 2.731063 2.404530 1.083332 2.132229 15 H 2.730845 3.325039 3.594174 2.132213 1.083341 16 H 2.148137 2.755123 2.661061 2.878346 2.344089 6 7 8 9 10 6 C 0.000000 7 H 2.130368 0.000000 8 H 3.387762 2.430106 0.000000 9 H 2.661060 3.826816 3.101630 0.000000 10 H 3.594525 4.797716 4.114195 2.216054 0.000000 11 H 2.400519 4.113961 4.797693 3.177220 2.507023 12 H 1.081009 2.490344 4.280657 3.686884 4.375447 13 H 3.925827 4.280710 2.490327 1.810940 2.577178 14 H 3.593981 3.966678 3.108215 2.932757 1.817539 15 H 2.404236 3.107970 3.966505 3.710632 3.093437 16 H 1.085324 3.101620 3.826757 2.067488 3.176984 11 12 13 14 15 11 H 0.000000 12 H 2.576550 0.000000 13 H 4.375874 4.988458 0.000000 14 H 3.093432 4.353978 2.547828 0.000000 15 H 1.817561 2.547434 4.354218 2.499319 0.000000 16 H 2.215982 1.810956 3.686883 3.710535 2.932775 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353299 3.7321049 2.3910057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4995079909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000375 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106599004908 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-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=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.76D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=6.32D-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 0.000418289 -0.003229908 0.000653173 2 6 0.000424718 0.003238560 0.000645244 3 6 0.017272194 0.006981415 0.006917078 4 6 -0.018559202 -0.002840090 -0.007347508 5 6 -0.018589909 0.002857533 -0.007361340 6 6 0.017288333 -0.007008385 0.006930769 7 1 -0.000232945 0.000235467 -0.000450359 8 1 -0.000229552 -0.000233634 -0.000447862 9 1 -0.000504802 0.000056287 -0.000663693 10 1 0.000208507 0.000099381 -0.000000728 11 1 0.000207203 -0.000099491 -0.000001429 12 1 0.001225742 -0.000539187 0.000697793 13 1 0.001223972 0.000537200 0.000695573 14 1 0.000178367 0.000094258 0.000199618 15 1 0.000175898 -0.000094200 0.000198799 16 1 -0.000506811 -0.000055205 -0.000665127 ------------------------------------------------------------------- Cartesian Forces: Max 0.018589909 RMS 0.005835142 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 = 0.000010781 at pt 45 Maximum DWI gradient std dev = 0.011192116 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 0.78326 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231519 -0.723297 -0.275535 2 6 0 1.232144 0.722308 -0.275600 3 6 0 0.421669 1.434319 0.537023 4 6 0 -1.551971 0.672522 -0.277294 5 6 0 -1.552340 -0.671465 -0.277250 6 6 0 0.420337 -1.434466 0.537130 7 1 0 1.805131 -1.213357 -1.063023 8 1 0 1.806149 1.211769 -1.063180 9 1 0 0.001382 1.034781 1.454107 10 1 0 -1.988963 1.255733 0.523200 11 1 0 -1.989804 -1.254359 0.523228 12 1 0 0.280472 -2.500692 0.429984 13 1 0 0.282756 2.500652 0.429752 14 1 0 -1.297199 1.251598 -1.156482 15 1 0 -1.297992 -1.250715 -1.156455 16 1 0 0.000525 -1.034457 1.454236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445605 0.000000 3 C 2.443647 1.350623 0.000000 4 C 3.113861 2.784561 2.266871 0.000000 5 C 2.784343 3.113833 2.999013 1.343987 0.000000 6 C 1.350631 2.443611 2.868785 2.998780 2.266460 7 H 1.090563 2.166829 3.388849 3.929891 3.490515 8 H 2.166810 1.090567 2.127666 3.490756 3.929848 9 H 2.756037 2.145763 1.085042 2.354122 2.884949 10 H 3.863424 3.361273 2.417277 1.082538 2.132007 11 H 3.361098 3.863456 3.611701 2.131995 1.082546 12 H 2.135739 3.433840 3.938998 3.731940 2.684297 13 H 3.433865 2.135735 1.080680 2.684809 3.732259 14 H 3.327265 2.730143 2.419887 1.083148 2.129863 15 H 2.729948 3.327208 3.610333 2.129852 1.083155 16 H 2.145757 2.755983 2.667114 2.884825 2.353974 6 7 8 9 10 6 C 0.000000 7 H 2.127683 0.000000 8 H 3.388809 2.425126 0.000000 9 H 2.667125 3.826693 3.102458 0.000000 10 H 3.611383 4.796630 4.113564 2.208366 0.000000 11 H 2.416902 4.113321 4.796639 3.173567 2.510093 12 H 1.080685 2.492165 4.282475 3.691381 4.389733 13 H 3.938986 4.282507 2.492146 1.810318 2.592154 14 H 3.610151 3.963482 3.105006 2.923781 1.816559 15 H 2.419638 3.104754 3.963360 3.704983 3.095313 16 H 1.085049 3.102451 3.826643 2.069239 3.173304 11 12 13 14 15 11 H 0.000000 12 H 2.591562 0.000000 13 H 4.390146 5.001344 0.000000 14 H 3.095310 4.368707 2.563695 0.000000 15 H 1.816577 2.563352 4.368933 2.502313 0.000000 16 H 2.208289 1.810333 3.691371 3.704859 2.923801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080008 3.6796139 2.3653634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2294594804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000401 0.000000 -0.000060 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103417957353 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.43D-09 Max=4.05D-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 0.000805629 -0.002655392 0.000428020 2 6 0.000810946 0.002660730 0.000423917 3 6 0.017511992 0.007272358 0.007290453 4 6 -0.019246826 -0.002084334 -0.007590412 5 6 -0.019273084 0.002102377 -0.007602408 6 6 0.017526052 -0.007295609 0.007303552 7 1 -0.000157051 0.000228374 -0.000409305 8 1 -0.000155190 -0.000227233 -0.000407885 9 1 -0.000294413 0.000180356 -0.000528835 10 1 -0.000074453 0.000093803 -0.000103957 11 1 -0.000075684 -0.000093566 -0.000104614 12 1 0.001537809 -0.000616157 0.000828111 13 1 0.001536408 0.000614237 0.000826759 14 1 -0.000077298 0.000087497 0.000088382 15 1 -0.000079252 -0.000087163 0.000087697 16 1 -0.000295586 -0.000180280 -0.000529477 ------------------------------------------------------------------- Cartesian Forces: Max 0.019273084 RMS 0.005980065 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 = 0.000006182 at pt 34 Maximum DWI gradient std dev = 0.007668671 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 1.04439 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232334 -0.725657 -0.275134 2 6 0 1.232964 0.724673 -0.275202 3 6 0 0.438082 1.441083 0.543778 4 6 0 -1.570065 0.670580 -0.284408 5 6 0 -1.570457 -0.669507 -0.284375 6 6 0 0.436762 -1.441251 0.543897 7 1 0 1.803835 -1.210959 -1.067414 8 1 0 1.804869 1.209381 -1.067557 9 1 0 -0.001243 1.037089 1.449586 10 1 0 -1.991259 1.257032 0.521895 11 1 0 -1.992114 -1.255655 0.521915 12 1 0 0.298961 -2.507744 0.439625 13 1 0 0.301232 2.507682 0.439381 14 1 0 -1.299103 1.252849 -1.156390 15 1 0 -1.299916 -1.251962 -1.156370 16 1 0 -0.002112 -1.036765 1.449712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450330 0.000000 3 C 2.448718 1.347519 0.000000 4 C 3.130975 2.803566 2.304826 0.000000 5 C 2.803368 3.130972 3.028969 1.340087 0.000000 6 C 1.347524 2.448691 2.882335 3.028742 2.304463 7 H 1.090797 2.167987 3.390361 3.941636 3.506019 8 H 2.167973 1.090801 2.125604 3.506253 3.941626 9 H 2.757471 2.143773 1.084761 2.366910 2.895085 10 H 3.867540 3.363686 2.436402 1.082337 2.130422 11 H 3.363518 3.867586 3.630252 2.130414 1.082344 12 H 2.134923 3.439746 3.952649 3.757556 2.719929 13 H 3.439763 2.134918 1.080398 2.720398 3.757868 14 H 3.331557 2.732549 2.437994 1.082964 2.128261 15 H 2.732373 3.331519 3.628172 2.128254 1.082969 16 H 2.143767 2.757426 2.674737 2.894939 2.366778 6 7 8 9 10 6 C 0.000000 7 H 2.125617 0.000000 8 H 3.390333 2.420341 0.000000 9 H 2.674750 3.827181 3.102860 0.000000 10 H 3.629946 4.797877 4.115729 2.206615 0.000000 11 H 2.436056 4.115483 4.797907 3.175030 2.512687 12 H 1.080402 2.493484 4.284434 3.698105 4.407428 13 H 3.952641 4.284454 2.493466 1.809600 2.612748 14 H 3.628000 3.963142 3.105547 2.919264 1.815416 15 H 2.437783 3.105296 3.963053 3.703688 3.096705 16 H 1.084767 3.102855 3.827139 2.073854 3.174753 11 12 13 14 15 11 H 0.000000 12 H 2.612188 0.000000 13 H 4.407829 5.015427 0.000000 14 H 3.096702 4.386699 2.584988 0.000000 15 H 1.815432 2.584684 4.386915 2.504812 0.000000 16 H 2.206542 1.809613 3.698093 3.703550 2.919291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798663 3.6253356 2.3388433 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9327175889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100238290470 A.U. after 13 cycles NFock= 12 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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.84D-09 Max=3.22D-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 0.001062582 -0.002059561 0.000279426 2 6 0.001066446 0.002062941 0.000277032 3 6 0.016865522 0.007032769 0.007163937 4 6 -0.018864232 -0.001442504 -0.007403273 5 6 -0.018886050 0.001460105 -0.007413261 6 6 0.016877219 -0.007053182 0.007175587 7 1 -0.000083674 0.000211963 -0.000346664 8 1 -0.000082589 -0.000211218 -0.000345766 9 1 -0.000088489 0.000288311 -0.000378599 10 1 -0.000328342 0.000082214 -0.000195516 11 1 -0.000329496 -0.000081781 -0.000196145 12 1 0.001750292 -0.000639779 0.000895946 13 1 0.001749181 0.000637856 0.000895030 14 1 -0.000308761 0.000074676 -0.000014175 15 1 -0.000310420 -0.000074151 -0.000014777 16 1 -0.000089189 -0.000288659 -0.000378781 ------------------------------------------------------------------- Cartesian Forces: Max 0.018886050 RMS 0.005806979 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= -0.0001636387 Current lowest Hessian eigenvalue = 0.0000213180 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003516 at pt 34 Maximum DWI gradient std dev = 0.005499487 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 1.30554 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233407 -0.727518 -0.274854 2 6 0 1.234040 0.726536 -0.274923 3 6 0 0.454233 1.447733 0.550561 4 6 0 -1.588184 0.669188 -0.291492 5 6 0 -1.588595 -0.668098 -0.291468 6 6 0 0.452924 -1.447920 0.550691 7 1 0 1.803261 -1.208656 -1.071195 8 1 0 1.804305 1.207084 -1.071330 9 1 0 -0.001680 1.040660 1.446392 10 1 0 -1.996232 1.258137 0.519475 11 1 0 -1.997100 -1.256754 0.519488 12 1 0 0.320088 -2.515161 0.450136 13 1 0 0.322347 2.515077 0.449883 14 1 0 -1.303536 1.253893 -1.157247 15 1 0 -1.304366 -1.252999 -1.157233 16 1 0 -0.002556 -1.040340 1.446518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454054 0.000000 3 C 2.453597 1.345232 0.000000 4 C 3.148403 2.822855 2.342361 0.000000 5 C 2.822676 3.148419 3.059232 1.337286 0.000000 6 C 1.345235 2.453577 2.895654 3.059010 2.342040 7 H 1.091049 2.168647 3.392105 3.954256 3.522054 8 H 2.168637 1.091051 2.123944 3.522281 3.954272 9 H 2.759453 2.142103 1.084472 2.382274 2.908317 10 H 3.873546 3.368728 2.457986 1.082142 2.129361 11 H 3.368568 3.873602 3.650240 2.129356 1.082148 12 H 2.134345 3.445231 3.966435 3.785709 2.757660 13 H 3.445243 2.134340 1.080164 2.758092 3.786014 14 H 3.337766 2.737862 2.458441 1.082790 2.127176 15 H 2.737703 3.337744 3.647353 2.127172 1.082794 16 H 2.142098 2.759417 2.683636 2.908158 2.382159 6 7 8 9 10 6 C 0.000000 7 H 2.123953 0.000000 8 H 3.392084 2.415741 0.000000 9 H 2.683650 3.828248 3.102935 0.000000 10 H 3.649944 4.801193 4.120358 2.210138 0.000000 11 H 2.457669 4.120114 4.801238 3.181032 2.514892 12 H 1.080166 2.494235 4.286359 3.706740 4.428084 13 H 3.966430 4.286371 2.494220 1.808848 2.638286 14 H 3.647190 3.965317 3.109381 2.918772 1.814178 15 H 2.458265 3.109135 3.965253 3.706309 3.097714 16 H 1.084477 3.102932 3.828214 2.081000 3.180748 11 12 13 14 15 11 H 0.000000 12 H 2.637756 0.000000 13 H 4.428476 5.030239 0.000000 14 H 3.097712 4.407448 2.610929 0.000000 15 H 1.814191 2.610659 4.407655 2.506892 0.000000 16 H 2.210074 1.808859 3.706729 3.706163 2.918810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517943 3.5700940 2.3118833 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6178455162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971778557967E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.01D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 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 0.001209366 -0.001552092 0.000207578 2 6 0.001211960 0.001554149 0.000205972 3 6 0.015792370 0.006498695 0.006749962 4 6 -0.017908390 -0.000979669 -0.006985001 5 6 -0.017926075 0.000996230 -0.006993099 6 6 0.015801817 -0.006516556 0.006759858 7 1 -0.000023994 0.000192514 -0.000282075 8 1 -0.000023337 -0.000192019 -0.000281475 9 1 0.000077171 0.000366173 -0.000243326 10 1 -0.000522302 0.000069655 -0.000261904 11 1 -0.000523359 -0.000069102 -0.000262488 12 1 0.001863746 -0.000622085 0.000909907 13 1 0.001862854 0.000620180 0.000909226 14 1 -0.000483581 0.000061074 -0.000094665 15 1 -0.000485017 -0.000060431 -0.000095211 16 1 0.000076771 -0.000366716 -0.000243259 ------------------------------------------------------------------- Cartesian Forces: Max 0.017926075 RMS 0.005469204 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 = 0.000001981 at pt 34 Maximum DWI gradient std dev = 0.004123222 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.56673 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234683 -0.728988 -0.274623 2 6 0 1.235317 0.728007 -0.274694 3 6 0 0.470147 1.454172 0.557288 4 6 0 -1.606285 0.668171 -0.298521 5 6 0 -1.606712 -0.667065 -0.298505 6 6 0 0.468847 -1.454377 0.557428 7 1 0 1.803287 -1.206434 -1.074434 8 1 0 1.804337 1.204867 -1.074562 9 1 0 -0.000293 1.045289 1.444383 10 1 0 -2.003505 1.259084 0.516139 11 1 0 -2.004385 -1.257694 0.516146 12 1 0 0.343411 -2.522727 0.461235 13 1 0 0.345661 2.522620 0.460974 14 1 0 -1.310094 1.254764 -1.158913 15 1 0 -1.310941 -1.253862 -1.158905 16 1 0 -0.001173 -1.044976 1.444511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456995 0.000000 3 C 2.458206 1.343501 0.000000 4 C 3.166027 2.842333 2.379449 0.000000 5 C 2.842170 3.166059 3.089559 1.335236 0.000000 6 C 1.343504 2.458191 2.908549 3.089342 2.379165 7 H 1.091313 2.168925 3.393907 3.967539 3.538514 8 H 2.168918 1.091315 2.122534 3.538732 3.967575 9 H 2.761920 2.140707 1.084175 2.399821 2.924106 10 H 3.881185 3.376008 2.481674 1.081958 2.128647 11 H 3.375856 3.881251 3.671406 2.128644 1.081962 12 H 2.133858 3.450269 3.980077 3.815806 2.797082 13 H 3.450278 2.133854 1.079979 2.797482 3.816105 14 H 3.345613 2.745621 2.480800 1.082633 2.126431 15 H 2.745478 3.345604 3.667566 2.126429 1.082636 16 H 2.140703 2.761891 2.693519 2.923939 2.399725 6 7 8 9 10 6 C 0.000000 7 H 2.122541 0.000000 8 H 3.393892 2.411301 0.000000 9 H 2.693531 3.829829 3.102779 0.000000 10 H 3.671117 4.806284 4.127097 2.218153 0.000000 11 H 2.481383 4.126856 4.806342 3.190883 2.516778 12 H 1.079981 2.494422 4.288115 3.716913 4.451193 13 H 3.980073 4.288123 2.494410 1.808116 2.667985 14 H 3.667410 3.969606 3.115972 2.921747 1.812909 15 H 2.480655 3.115734 3.969561 3.712276 3.098438 16 H 1.084179 3.102777 3.829803 2.090265 3.190596 11 12 13 14 15 11 H 0.000000 12 H 2.667484 0.000000 13 H 4.451576 5.045347 0.000000 14 H 3.098436 4.430394 2.640647 0.000000 15 H 1.812919 2.640408 4.430593 2.508625 0.000000 16 H 2.218100 1.808125 3.716904 3.712128 2.921798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243647 3.5144637 2.2847793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2915081451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942989182473E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-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 0.001285513 -0.001150818 0.000187359 2 6 0.001287102 0.001151948 0.000186145 3 6 0.014534032 0.005830254 0.006195357 4 6 -0.016670959 -0.000663967 -0.006453797 5 6 -0.016684994 0.000679202 -0.006460243 6 6 0.014541493 -0.005845810 0.006203511 7 1 0.000019749 0.000172836 -0.000224690 8 1 0.000020157 -0.000172512 -0.000224275 9 1 0.000196260 0.000412253 -0.000134046 10 1 -0.000653367 0.000057796 -0.000301994 11 1 -0.000654307 -0.000057174 -0.000302518 12 1 0.001890342 -0.000575960 0.000882835 13 1 0.001889620 0.000574112 0.000882301 14 1 -0.000597720 0.000048593 -0.000150806 15 1 -0.000598961 -0.000047892 -0.000151297 16 1 0.000196039 -0.000412863 -0.000133842 ------------------------------------------------------------------- Cartesian Forces: Max 0.016684994 RMS 0.005054168 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 = 0.000001078 at pt 34 Maximum DWI gradient std dev = 0.003254909 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.82793 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236138 -0.730152 -0.274394 2 6 0 1.236774 0.729173 -0.274466 3 6 0 0.485854 1.460346 0.563916 4 6 0 -1.624362 0.667412 -0.305483 5 6 0 -1.624803 -0.666289 -0.305473 6 6 0 0.484561 -1.460567 0.564063 7 1 0 1.803797 -1.204281 -1.077216 8 1 0 1.804852 1.202717 -1.077339 9 1 0 0.002592 1.050763 1.443395 10 1 0 -2.012725 1.259898 0.512074 11 1 0 -2.013617 -1.258499 0.512074 12 1 0 0.368469 -2.530254 0.472668 13 1 0 0.370710 2.530124 0.472401 14 1 0 -1.318388 1.255491 -1.161249 15 1 0 -1.319250 -1.254580 -1.161247 16 1 0 0.001710 -1.050458 1.443527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459325 0.000000 3 C 2.462513 1.342155 0.000000 4 C 3.183805 2.861971 2.416115 0.000000 5 C 2.861823 3.183850 3.119822 1.333702 0.000000 6 C 1.342157 2.462502 2.920914 3.119610 2.415862 7 H 1.091585 2.168908 3.395662 3.981342 3.555323 8 H 2.168903 1.091586 2.121283 3.555534 3.981393 9 H 2.764795 2.139550 1.083875 2.419197 2.941976 10 H 3.890237 3.385197 2.507143 1.081788 2.128160 11 H 3.385054 3.890312 3.693530 2.128157 1.081791 12 H 2.133382 3.454855 3.993369 3.847332 2.837781 13 H 3.454861 2.133378 1.079841 2.838152 3.847625 14 H 3.354831 2.755403 2.504685 1.082493 2.125908 15 H 2.755275 3.354834 3.688551 2.125906 1.082495 16 H 2.139547 2.764773 2.704117 2.941806 2.419118 6 7 8 9 10 6 C 0.000000 7 H 2.121288 0.000000 8 H 3.395652 2.406998 0.000000 9 H 2.704126 3.831845 3.102471 0.000000 10 H 3.693247 4.812885 4.135625 2.229933 0.000000 11 H 2.506876 4.135387 4.812953 3.203926 2.518397 12 H 1.079843 2.494095 4.289614 3.728251 4.476258 13 H 3.993367 4.289618 2.494086 1.807443 2.701076 14 H 3.688401 3.975623 3.124812 2.927639 1.811666 15 H 2.504568 3.124583 3.975596 3.721025 3.098952 16 H 1.083878 3.102470 3.831825 2.101220 3.203638 11 12 13 14 15 11 H 0.000000 12 H 2.700601 0.000000 13 H 4.476634 5.060378 0.000000 14 H 3.098951 4.455001 2.673303 0.000000 15 H 1.811674 2.673091 4.455193 2.510071 0.000000 16 H 2.229894 1.807450 3.728245 3.720875 2.927703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1979305 3.4588072 2.2577116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9584618641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916328139401E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322559 -0.000844719 0.000195998 2 6 0.001323420 0.000845186 0.000194997 3 6 0.013218960 0.005123425 0.005589028 4 6 -0.015319207 -0.000451635 -0.005878266 5 6 -0.015330152 0.000465454 -0.005883328 6 6 0.013224745 -0.005136926 0.005595605 7 1 0.000049125 0.000153974 -0.000177487 8 1 0.000049372 -0.000153771 -0.000177193 9 1 0.000275106 0.000430351 -0.000051285 10 1 -0.000730443 0.000047031 -0.000320074 11 1 -0.000731253 -0.000046379 -0.000320523 12 1 0.001846889 -0.000512774 0.000827566 13 1 0.001846299 0.000511034 0.000827125 14 1 -0.000659678 0.000037811 -0.000185351 15 1 -0.000660730 -0.000037097 -0.000185791 16 1 0.000274989 -0.000430963 -0.000051024 ------------------------------------------------------------------- Cartesian Forces: Max 0.015330152 RMS 0.004611313 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 = 0.000000533 at pt 34 Maximum DWI gradient std dev = 0.002728304 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 2.08915 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237773 -0.731076 -0.274136 2 6 0 1.238410 0.730097 -0.274209 3 6 0 0.501384 1.466226 0.570423 4 6 0 -1.642430 0.666834 -0.312375 5 6 0 -1.642883 -0.665695 -0.312371 6 6 0 0.500097 -1.466463 0.570578 7 1 0 1.804694 -1.202187 -1.079628 8 1 0 1.805751 1.200626 -1.079747 9 1 0 0.006722 1.056878 1.443280 10 1 0 -2.023599 1.260595 0.507434 11 1 0 -2.024501 -1.259186 0.507428 12 1 0 0.394808 -2.537589 0.484222 13 1 0 0.397041 2.537435 0.483950 14 1 0 -1.328086 1.256099 -1.164127 15 1 0 -1.328962 -1.255177 -1.164131 16 1 0 0.005838 -1.056582 1.443416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461174 0.000000 3 C 2.466513 1.341080 0.000000 4 C 3.201747 2.881787 2.452407 0.000000 5 C 2.881651 3.201802 3.149967 1.332528 0.000000 6 C 1.341082 2.466505 2.932689 3.149759 2.452181 7 H 1.091861 2.168663 3.397309 3.995569 3.572435 8 H 2.168659 1.091862 2.120136 3.572638 3.995634 9 H 2.767993 2.138600 1.083575 2.440115 2.961547 10 H 3.900532 3.396041 2.534125 1.081633 2.127820 11 H 3.395905 3.900614 3.716441 2.127818 1.081636 12 H 2.132882 3.458997 4.006161 3.879850 2.879363 13 H 3.459001 2.132879 1.079747 2.879709 3.880136 14 H 3.365202 2.766863 2.529778 1.082371 2.125530 15 H 2.766749 3.365215 3.710105 2.125529 1.082373 16 H 2.138598 2.767976 2.715186 2.961377 2.440054 6 7 8 9 10 6 C 0.000000 7 H 2.120140 0.000000 8 H 3.397302 2.402813 0.000000 9 H 2.715194 3.834206 3.102069 0.000000 10 H 3.716163 4.820776 4.145680 2.244886 0.000000 11 H 2.533880 4.145447 4.820854 3.219603 2.519782 12 H 1.079748 2.493332 4.290806 3.740401 4.502825 13 H 4.006160 4.290807 2.493325 1.806851 2.736854 14 H 3.709959 3.983041 3.135463 2.935979 1.810490 15 H 2.529686 3.135243 3.983028 3.732056 3.099316 16 H 1.083577 3.102068 3.834191 2.113460 3.219314 11 12 13 14 15 11 H 0.000000 12 H 2.736404 0.000000 13 H 4.503193 5.075025 0.000000 14 H 3.099315 4.480791 2.708143 0.000000 15 H 1.810497 2.707957 4.480978 2.511277 0.000000 16 H 2.244861 1.806857 3.740397 3.731907 2.936057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726961 3.4033332 2.2307802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6219419141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000438 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891928386894E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340687 -0.000616106 0.000218062 2 6 0.001341034 0.000616093 0.000217210 3 6 0.011915747 0.004430692 0.004980598 4 6 -0.013947715 -0.000308310 -0.005297619 5 6 -0.013956114 0.000320719 -0.005301551 6 6 0.011920168 -0.004442378 0.004985824 7 1 0.000066933 0.000136200 -0.000140376 8 1 0.000067075 -0.000136082 -0.000140168 9 1 0.000323514 0.000426017 0.000008925 10 1 -0.000765620 0.000037447 -0.000321723 11 1 -0.000766296 -0.000036792 -0.000322098 12 1 0.001750748 -0.000441550 0.000754939 13 1 0.001750262 0.000439945 0.000754571 14 1 -0.000681499 0.000028822 -0.000202703 15 1 -0.000682373 -0.000028123 -0.000203089 16 1 0.000323449 -0.000426594 0.000009199 ------------------------------------------------------------------- Cartesian Forces: Max 0.013956114 RMS 0.004168205 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002442268 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 2.35038 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239605 -0.731812 -0.273828 2 6 0 1.240242 0.730833 -0.273902 3 6 0 0.516763 1.471794 0.576804 4 6 0 -1.660516 0.666384 -0.319199 5 6 0 -1.660979 -0.665229 -0.319199 6 6 0 0.515481 -1.472046 0.576965 7 1 0 1.805895 -1.200148 -1.081753 8 1 0 1.806954 1.198588 -1.081870 9 1 0 0.011926 1.063445 1.443917 10 1 0 -2.035899 1.261187 0.502341 11 1 0 -2.036811 -1.259768 0.502329 12 1 0 0.421997 -2.544609 0.495723 13 1 0 0.424224 2.544430 0.495445 14 1 0 -1.338920 1.256607 -1.167440 15 1 0 -1.339809 -1.255674 -1.167449 16 1 0 0.011042 -1.063157 1.444058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462645 0.000000 3 C 2.470213 1.340204 0.000000 4 C 3.219894 2.901828 2.488383 0.000000 5 C 2.901703 3.219957 3.179976 1.331613 0.000000 6 C 1.340205 2.470208 2.943840 3.179773 2.488181 7 H 1.092139 2.168242 3.398816 4.010167 3.589825 8 H 2.168239 1.092139 2.119064 3.590022 4.010242 9 H 2.771424 2.137825 1.083280 2.462377 2.982534 10 H 3.911957 3.408362 2.562418 1.081494 2.127574 11 H 3.408234 3.912046 3.740015 2.127573 1.081496 12 H 2.132352 3.462711 4.018339 3.912983 2.921465 13 H 3.462713 2.132349 1.079690 2.921788 3.913263 14 H 3.376558 2.779735 2.555827 1.082266 2.125250 15 H 2.779635 3.376581 3.732072 2.125250 1.082267 16 H 2.137823 2.771411 2.726511 2.982364 2.462331 6 7 8 9 10 6 C 0.000000 7 H 2.119067 0.000000 8 H 3.398812 2.398737 0.000000 9 H 2.726516 3.836821 3.101610 0.000000 10 H 3.739742 4.829794 4.157062 2.262578 0.000000 11 H 2.562192 4.156833 4.829879 3.237473 2.520955 12 H 1.079690 2.492224 4.291670 3.753037 4.530495 13 H 4.018339 4.291670 2.492218 1.806351 2.774701 14 H 3.731930 3.991597 3.147572 2.946402 1.809411 15 H 2.555758 3.147362 3.991597 3.744961 3.099568 16 H 1.083281 3.101610 3.836809 2.126603 3.237186 11 12 13 14 15 11 H 0.000000 12 H 2.774274 0.000000 13 H 4.530856 5.089039 0.000000 14 H 3.099568 4.507348 2.744513 0.000000 15 H 1.809416 2.744350 4.507529 2.512281 0.000000 16 H 2.262567 1.806356 3.753035 3.744813 2.946494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487787 3.3481468 2.2040342 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2840812754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869812363812E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-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 0.001351265 -0.000447771 0.000244064 2 6 0.001351268 0.000447409 0.000243337 3 6 0.010660686 0.003777928 0.004396193 4 6 -0.012609206 -0.000210589 -0.004733848 5 6 -0.012615558 0.000221655 -0.004736875 6 6 0.010664034 -0.003788018 0.004400302 7 1 0.000076019 0.000119482 -0.000111984 8 1 0.000076089 -0.000119423 -0.000111841 9 1 0.000350535 0.000404860 0.000051635 10 1 -0.000770153 0.000029098 -0.000312084 11 1 -0.000770700 -0.000028456 -0.000312390 12 1 0.001617793 -0.000369011 0.000673309 13 1 0.001617390 0.000367558 0.000673002 14 1 -0.000674622 0.000021528 -0.000207194 15 1 -0.000675332 -0.000020864 -0.000207523 16 1 0.000350493 -0.000405385 0.000051897 ------------------------------------------------------------------- Cartesian Forces: Max 0.012615558 RMS 0.003739921 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 = 0.000000040 at pt 14 Maximum DWI gradient std dev = 0.002325823 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 2.61161 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241665 -0.732398 -0.273455 2 6 0 1.242302 0.731418 -0.273530 3 6 0 0.532011 1.477037 0.583056 4 6 0 -1.678655 0.666030 -0.325957 5 6 0 -1.679127 -0.664859 -0.325962 6 6 0 0.530734 -1.477303 0.583223 7 1 0 1.807335 -1.198166 -1.083668 8 1 0 1.808394 1.196607 -1.083782 9 1 0 0.018106 1.070286 1.445222 10 1 0 -2.049459 1.261682 0.496885 11 1 0 -2.050379 -1.260251 0.496868 12 1 0 0.449631 -2.551216 0.507024 13 1 0 0.451852 2.551012 0.506741 14 1 0 -1.350686 1.257031 -1.171095 15 1 0 -1.351587 -1.256086 -1.171109 16 1 0 0.017221 -1.070007 1.445367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463816 0.000000 3 C 2.473626 1.339478 0.000000 4 C 3.238307 2.922160 2.524101 0.000000 5 C 2.922045 3.238377 3.209854 1.330888 0.000000 6 C 1.339479 2.473622 2.954341 3.209655 2.523919 7 H 1.092414 2.167690 3.400167 4.025106 3.607485 8 H 2.167688 1.092414 2.118052 3.607676 4.025189 9 H 2.774999 2.137194 1.082994 2.485860 3.004733 10 H 3.924446 3.422048 2.591870 1.081372 2.127388 11 H 3.421927 3.924539 3.764162 2.127388 1.081374 12 H 2.131799 3.466017 4.029813 3.946407 2.963750 13 H 3.466019 2.131797 1.079662 2.964052 3.946680 14 H 3.388786 2.793829 2.582634 1.082176 2.125037 15 H 2.793741 3.388816 3.754331 2.125037 1.082177 16 H 2.137193 2.774989 2.737886 3.004564 2.485828 6 7 8 9 10 6 C 0.000000 7 H 2.118054 0.000000 8 H 3.400165 2.394774 0.000000 9 H 2.737890 3.839597 3.101121 0.000000 10 H 3.763893 4.839820 4.169625 2.282718 0.000000 11 H 2.591662 4.169401 4.839911 3.257209 2.521933 12 H 1.079663 2.490864 4.292212 3.765860 4.558918 13 H 4.029813 4.292211 2.490860 1.805943 2.814076 14 H 3.754191 4.001091 3.160864 2.958645 1.808442 15 H 2.582586 3.160662 4.001100 3.759422 3.099739 16 H 1.082995 3.101121 3.839588 2.140293 3.256924 11 12 13 14 15 11 H 0.000000 12 H 2.813670 0.000000 13 H 4.559274 5.102228 0.000000 14 H 3.099739 4.534310 2.781846 0.000000 15 H 1.808446 2.781704 4.534486 2.513116 0.000000 16 H 2.282720 1.805947 3.765859 3.759274 2.958751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262509 3.2932880 2.1774930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9462651545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849932481883E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-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=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.89D-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 0.001359583 -0.000325147 0.000268439 2 6 0.001359375 0.000324532 0.000267818 3 6 0.009472592 0.003176113 0.003848754 4 6 -0.011332494 -0.000143265 -0.004198888 5 6 -0.011337228 0.000153084 -0.004201202 6 6 0.009475113 -0.003184810 0.003851958 7 1 0.000078949 0.000103698 -0.000090640 8 1 0.000078967 -0.000103681 -0.000090545 9 1 0.000363010 0.000371801 0.000081410 10 1 -0.000753104 0.000022010 -0.000295220 11 1 -0.000753536 -0.000021394 -0.000295465 12 1 0.001461677 -0.000299816 0.000588758 13 1 0.001461341 0.000298529 0.000588502 14 1 -0.000648328 0.000015763 -0.000202525 15 1 -0.000648892 -0.000015144 -0.000202800 16 1 0.000362975 -0.000372274 0.000081644 ------------------------------------------------------------------- Cartesian Forces: Max 0.011337228 RMS 0.003334496 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 = 0.002318970 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.87285 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243995 -0.732865 -0.273006 2 6 0 1.244631 0.731884 -0.273082 3 6 0 0.547141 1.481938 0.589181 4 6 0 -1.696884 0.665746 -0.332654 5 6 0 -1.697362 -0.664560 -0.332661 6 6 0 0.545868 -1.482218 0.589353 7 1 0 1.808961 -1.196250 -1.085437 8 1 0 1.810021 1.194691 -1.085549 9 1 0 0.025218 1.077230 1.447139 10 1 0 -2.064159 1.262087 0.491132 11 1 0 -2.065086 -1.260644 0.491111 12 1 0 0.477326 -2.557334 0.518006 13 1 0 0.479542 2.557106 0.517718 14 1 0 -1.363227 1.257384 -1.175017 15 1 0 -1.364138 -1.256427 -1.175035 16 1 0 0.024331 -1.076959 1.447288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464750 0.000000 3 C 2.476757 1.338870 0.000000 4 C 3.257060 2.942861 2.559609 0.000000 5 C 2.942754 3.257135 3.239605 1.330306 0.000000 6 C 1.338870 2.476755 2.964157 3.239411 2.559444 7 H 1.092683 2.167046 3.401357 4.040379 3.625420 8 H 2.167045 1.092684 2.117097 3.625605 4.040468 9 H 2.778626 2.136678 1.082721 2.510501 3.028003 10 H 3.937971 3.437038 2.622372 1.081266 2.127238 11 H 3.436923 3.938069 3.788814 2.127238 1.081267 12 H 2.131236 3.468939 4.040503 3.979832 3.005911 13 H 3.468940 2.131234 1.079658 3.006194 3.980099 14 H 3.401811 2.809014 2.610043 1.082099 2.124871 15 H 2.808937 3.401849 3.776783 2.124871 1.082099 16 H 2.136677 2.778618 2.749115 3.027837 2.510482 6 7 8 9 10 6 C 0.000000 7 H 2.117098 0.000000 8 H 3.401356 2.390941 0.000000 9 H 2.749118 3.842446 3.100618 0.000000 10 H 3.788548 4.850778 4.183268 2.305128 0.000000 11 H 2.622179 4.183048 4.850874 3.278569 2.522731 12 H 1.079659 2.489343 4.292453 3.778591 4.587793 13 H 4.040504 4.292452 2.489340 1.805621 2.854505 14 H 3.776647 4.011374 3.175127 2.972530 1.807589 15 H 2.610013 3.174934 4.011392 3.775190 3.099848 16 H 1.082722 3.100618 3.842440 2.154189 3.278286 11 12 13 14 15 11 H 0.000000 12 H 2.854118 0.000000 13 H 4.588143 5.114441 0.000000 14 H 3.099848 4.561364 2.819650 0.000000 15 H 1.807592 2.819528 4.561535 2.513812 0.000000 16 H 2.305142 1.805624 3.778591 3.775044 2.972647 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051682 3.2387590 2.1511606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6094055681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832195878691E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367265 -0.000236358 0.000287823 2 6 0.001366937 0.000235563 0.000287295 3 6 0.008360847 0.002628837 0.003344229 4 6 -0.010132642 -0.000096506 -0.003698913 5 6 -0.010136115 0.000105185 -0.003700668 6 6 0.008362751 -0.002636317 0.003346713 7 1 0.000077750 0.000088754 -0.000074665 8 1 0.000077734 -0.000088763 -0.000074606 9 1 0.000365493 0.000330928 0.000101689 10 1 -0.000721302 0.000016174 -0.000274087 11 1 -0.000721632 -0.000015593 -0.000274279 12 1 0.001293705 -0.000236963 0.000505628 13 1 0.001293422 0.000235844 0.000505414 14 1 -0.000609617 0.000011312 -0.000191617 15 1 -0.000610054 -0.000010744 -0.000191844 16 1 0.000365460 -0.000331353 0.000101888 ------------------------------------------------------------------- Cartesian Forces: Max 0.010136115 RMS 0.002956042 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 = 0.002370404 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.13409 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246642 -0.733238 -0.272474 2 6 0 1.247278 0.732256 -0.272551 3 6 0 0.562157 1.486475 0.595179 4 6 0 -1.715238 0.665518 -0.339289 5 6 0 -1.715721 -0.664316 -0.339300 6 6 0 0.560886 -1.486769 0.595355 7 1 0 1.810738 -1.194414 -1.087114 8 1 0 1.811797 1.192854 -1.087225 9 1 0 0.033253 1.084110 1.449635 10 1 0 -2.079913 1.262410 0.485132 11 1 0 -2.080846 -1.260955 0.485107 12 1 0 0.504726 -2.562908 0.528567 13 1 0 0.506936 2.562656 0.528274 14 1 0 -1.376424 1.257680 -1.179137 15 1 0 -1.377343 -1.256711 -1.179160 16 1 0 0.032367 -1.083848 1.449788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465494 0.000000 3 C 2.479611 1.338355 0.000000 4 C 3.276235 2.964018 2.594943 0.000000 5 C 2.963919 3.276314 3.269233 1.329834 0.000000 6 C 1.338356 2.479609 2.973244 3.269042 2.594793 7 H 1.092944 2.166347 3.402387 4.055995 3.643645 8 H 2.166346 1.092944 2.116199 3.643826 4.056089 9 H 2.782216 2.136254 1.082465 2.536275 3.052244 10 H 3.952537 3.453309 2.653836 1.081175 2.127110 11 H 3.453200 3.952637 3.813916 2.127110 1.081176 12 H 2.130679 3.471495 4.050338 4.012997 3.047659 13 H 3.471495 2.130678 1.079671 3.047926 4.013258 14 H 3.415592 2.825204 2.637923 1.082033 2.124740 15 H 2.825137 3.415635 3.799343 2.124740 1.082034 16 H 2.136253 2.782210 2.759999 3.052081 2.536267 6 7 8 9 10 6 C 0.000000 7 H 2.116201 0.000000 8 H 3.402386 2.387268 0.000000 9 H 2.760001 3.845285 3.100113 0.000000 10 H 3.813653 4.862624 4.197922 2.329705 0.000000 11 H 2.653657 4.197706 4.862724 3.301372 2.523365 12 H 1.079671 2.487744 4.292431 3.790961 4.616849 13 H 4.050339 4.292429 2.487741 1.805375 2.895563 14 H 3.799209 4.022342 3.190204 2.987936 1.806851 15 H 2.637909 3.190018 4.022367 3.792069 3.099910 16 H 1.082466 3.100113 3.845280 2.167958 3.301092 11 12 13 14 15 11 H 0.000000 12 H 2.895194 0.000000 13 H 4.617194 5.125564 0.000000 14 H 3.099910 4.588231 2.857492 0.000000 15 H 1.806853 2.857387 4.588399 2.514392 0.000000 16 H 2.329730 1.805378 3.790962 3.791924 2.988064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855847 3.1845443 2.1250360 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2741459409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816480240041E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373447 -0.000172227 0.000300228 2 6 0.001373062 0.000171308 0.000299781 3 6 0.007329892 0.002136355 0.002884843 4 6 -0.009016719 -0.000063910 -0.003236752 5 6 -0.009019223 0.000071553 -0.003238075 6 6 0.007331346 -0.002142774 0.002886760 7 1 0.000074089 0.000074611 -0.000062572 8 1 0.000074050 -0.000074635 -0.000062540 9 1 0.000360720 0.000285598 0.000114791 10 1 -0.000679747 0.000011519 -0.000250752 11 1 -0.000679994 -0.000010976 -0.000250901 12 1 0.001123064 -0.000182160 0.000427001 13 1 0.001122824 0.000181203 0.000426825 14 1 -0.000563583 0.000007941 -0.000176705 15 1 -0.000563914 -0.000007425 -0.000176887 16 1 0.000360688 -0.000285981 0.000114955 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019223 RMS 0.002606472 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 = 0.002438697 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39532 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249662 -0.733536 -0.271855 2 6 0 1.250297 0.732552 -0.271933 3 6 0 0.577052 1.490619 0.601049 4 6 0 -1.733751 0.665333 -0.345863 5 6 0 -1.734239 -0.664115 -0.345876 6 6 0 0.575784 -1.490925 0.601228 7 1 0 1.812646 -1.192679 -1.088743 8 1 0 1.813703 1.191119 -1.088853 9 1 0 0.042222 1.090757 1.452687 10 1 0 -2.096657 1.262660 0.478923 11 1 0 -2.097596 -1.261192 0.478895 12 1 0 0.531497 -2.567894 0.538626 13 1 0 0.533703 2.567619 0.538329 14 1 0 -1.390183 1.257930 -1.183398 15 1 0 -1.391110 -1.256948 -1.183424 16 1 0 0.041334 -1.090505 1.452844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466088 0.000000 3 C 2.482183 1.337917 0.000000 4 C 3.295916 2.985720 2.630123 0.000000 5 C 2.985626 3.295998 3.298729 1.329448 0.000000 6 C 1.337918 2.482182 2.981545 3.298542 2.629986 7 H 1.093192 2.165624 3.403260 4.071978 3.662188 8 H 2.165624 1.093192 2.115366 3.662365 4.072076 9 H 2.785679 2.135900 1.082230 2.563171 3.077372 10 H 3.968163 3.470864 2.686187 1.081098 2.126994 11 H 3.470761 3.968266 3.839417 2.126994 1.081099 12 H 2.130143 3.473704 4.059249 4.045667 3.088734 13 H 3.473705 2.130142 1.079695 3.088986 4.045922 14 H 3.430107 2.842345 2.666160 1.081978 2.124635 15 H 2.842287 3.430154 3.821928 2.124635 1.081978 16 H 2.135900 2.785674 2.770334 3.077212 2.563174 6 7 8 9 10 6 C 0.000000 7 H 2.115367 0.000000 8 H 3.403260 2.383798 0.000000 9 H 2.770335 3.848032 3.099620 0.000000 10 H 3.839158 4.875337 4.213544 2.356389 0.000000 11 H 2.686020 4.213332 4.875440 3.325470 2.523852 12 H 1.079695 2.486139 4.292193 3.802713 4.645848 13 H 4.059250 4.292191 2.486137 1.805194 2.936876 14 H 3.821796 4.033926 3.205977 3.004775 1.806223 15 H 2.666159 3.205799 4.033956 3.809888 3.099939 16 H 1.082230 3.099620 3.848028 2.181262 3.325193 11 12 13 14 15 11 H 0.000000 12 H 2.936523 0.000000 13 H 4.646187 5.135513 0.000000 14 H 3.099939 4.614666 2.894990 0.000000 15 H 1.806224 2.894901 4.614830 2.514878 0.000000 16 H 2.356423 1.805196 3.802714 3.809745 3.004914 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675611 3.1306261 2.0991192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9410066132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000290 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802644360051E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375788 -0.000125845 0.000304597 2 6 0.001375382 0.000124845 0.000304214 3 6 0.006381624 0.001697979 0.002470819 4 6 -0.007987140 -0.000041206 -0.002813328 5 6 -0.007988905 0.000047919 -0.002814316 6 6 0.006382754 -0.001703470 0.002472289 7 1 0.000069317 0.000061316 -0.000053092 8 1 0.000069266 -0.000061349 -0.000053081 9 1 0.000350202 0.000238594 0.000122126 10 1 -0.000632117 0.000007919 -0.000226637 11 1 -0.000632297 -0.000007418 -0.000226751 12 1 0.000957082 -0.000136066 0.000355069 13 1 0.000956877 0.000135260 0.000354926 14 1 -0.000513882 0.000005422 -0.000159473 15 1 -0.000514126 -0.000004958 -0.000159619 16 1 0.000350173 -0.000238940 0.000122258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007988905 RMS 0.002286456 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 = 0.002494123 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.65655 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253113 -0.733774 -0.271149 2 6 0 1.253746 0.732787 -0.271227 3 6 0 0.591812 1.494336 0.606786 4 6 0 -1.752451 0.665182 -0.352369 5 6 0 -1.752943 -0.663948 -0.352384 6 6 0 0.590547 -1.494654 0.606969 7 1 0 1.814682 -1.191072 -1.090350 8 1 0 1.815738 1.189511 -1.090460 9 1 0 0.052125 1.097005 1.456271 10 1 0 -2.114341 1.262845 0.472537 11 1 0 -2.115284 -1.261363 0.472506 12 1 0 0.557340 -2.572264 0.548129 13 1 0 0.559542 2.571968 0.547828 14 1 0 -1.404428 1.258142 -1.187744 15 1 0 -1.405361 -1.257146 -1.187774 16 1 0 0.051237 -1.096762 1.456431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466561 0.000000 3 C 2.484464 1.337543 0.000000 4 C 3.316186 3.008052 2.665154 0.000000 5 C 3.007964 3.316268 3.328074 1.329130 0.000000 6 C 1.337544 2.484463 2.988990 3.327891 2.665028 7 H 1.093422 2.164912 3.403983 4.088366 3.681087 8 H 2.164912 1.093423 2.114606 3.681260 4.088465 9 H 2.788925 2.135603 1.082016 2.591167 3.103299 10 H 3.984884 3.489722 2.719352 1.081035 2.126884 11 H 3.489623 3.984989 3.865265 2.126885 1.081036 12 H 2.129639 3.475584 4.067169 4.077633 3.128898 13 H 3.475585 2.129638 1.079726 3.129137 4.077882 14 H 3.445344 2.860400 2.694643 1.081930 2.124551 15 H 2.860350 3.445394 3.844451 2.124551 1.081931 16 H 2.135603 2.788921 2.779911 3.103142 2.591178 6 7 8 9 10 6 C 0.000000 7 H 2.114606 0.000000 8 H 3.403983 2.380584 0.000000 9 H 2.779912 3.850608 3.099149 0.000000 10 H 3.865009 4.888921 4.230113 2.385123 0.000000 11 H 2.719196 4.229904 4.889026 3.350725 2.524208 12 H 1.079726 2.484595 4.291793 3.813594 4.674576 13 H 4.067170 4.291791 2.484593 1.805064 2.978106 14 H 3.844321 4.046085 3.222366 3.022967 1.805695 15 H 2.694654 3.222194 4.046119 3.828482 3.099943 16 H 1.082016 3.099149 3.850605 2.193767 3.350451 11 12 13 14 15 11 H 0.000000 12 H 2.977768 0.000000 13 H 4.674910 5.144232 0.000000 14 H 3.099943 4.640452 2.931813 0.000000 15 H 1.805695 2.931738 4.640611 2.515288 0.000000 16 H 2.385165 1.805065 3.813595 3.828341 3.023114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511660 3.0769960 2.0734152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6104829509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790535616290E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371221 -0.000092146 0.000300660 2 6 0.001370831 0.000091099 0.000300336 3 6 0.005516609 0.001313038 0.002101200 4 6 -0.007043614 -0.000025485 -0.002428479 5 6 -0.007044833 0.000031363 -0.002429216 6 6 0.005517525 -0.001317720 0.002102327 7 1 0.000064500 0.000048990 -0.000045198 8 1 0.000064443 -0.000049028 -0.000045200 9 1 0.000334766 0.000192267 0.000124505 10 1 -0.000581167 0.000005216 -0.000202724 11 1 -0.000581292 -0.000004759 -0.000202811 12 1 0.000801439 -0.000098563 0.000291302 13 1 0.000801263 0.000097896 0.000291184 14 1 -0.000463130 0.000003555 -0.000141189 15 1 -0.000463304 -0.000003141 -0.000141303 16 1 0.000334742 -0.000192580 0.000124608 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044833 RMS 0.001995919 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 = 0.002518837 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.91778 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257050 -0.733962 -0.270359 2 6 0 1.257682 0.732972 -0.270439 3 6 0 0.606413 1.497588 0.612386 4 6 0 -1.771360 0.665058 -0.358799 5 6 0 -1.771855 -0.663809 -0.358816 6 6 0 0.605150 -1.497919 0.612571 7 1 0 1.816870 -1.189623 -1.091946 8 1 0 1.817924 1.188060 -1.092056 9 1 0 0.062944 1.102689 1.460350 10 1 0 -2.132920 1.262975 0.466003 11 1 0 -2.133866 -1.261477 0.465968 12 1 0 0.582003 -2.576002 0.557048 13 1 0 0.584199 2.575684 0.556743 14 1 0 -1.419091 1.258323 -1.192123 15 1 0 -1.420029 -1.257315 -1.192156 16 1 0 0.062055 -1.102456 1.460513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466935 0.000000 3 C 2.486440 1.337224 0.000000 4 C 3.337116 3.031092 2.700021 0.000000 5 C 3.031008 3.337200 3.357235 1.328866 0.000000 6 C 1.337224 2.486440 2.995508 3.357057 2.699905 7 H 1.093632 2.164241 3.404564 4.105209 3.700393 8 H 2.164241 1.093632 2.113927 3.700562 4.105310 9 H 2.791868 2.135350 1.081826 2.620209 3.129914 10 H 4.002734 3.509905 2.753256 1.080984 2.126778 11 H 3.509809 4.002839 3.891402 2.126779 1.080985 12 H 2.129178 3.477152 4.074039 4.108717 3.167954 13 H 3.477152 2.129177 1.079759 3.168181 4.108960 14 H 3.461297 2.879342 2.723264 1.081890 2.124484 15 H 2.879298 3.461350 3.866824 2.124484 1.081890 16 H 2.135349 2.791865 2.788525 3.129761 2.620227 6 7 8 9 10 6 C 0.000000 7 H 2.113928 0.000000 8 H 3.404565 2.377684 0.000000 9 H 2.788526 3.852942 3.098712 0.000000 10 H 3.891150 4.903395 4.247626 2.415830 0.000000 11 H 2.753109 4.247420 4.903501 3.376988 2.524452 12 H 1.079759 2.483168 4.291295 3.823367 4.702854 13 H 4.074040 4.291293 2.483167 1.804973 3.018970 14 H 3.866697 4.058808 3.239323 3.042410 1.805257 15 H 2.723285 3.239157 4.058845 3.847676 3.099929 16 H 1.081827 3.098712 3.852940 2.205144 3.376718 11 12 13 14 15 11 H 0.000000 12 H 3.018644 0.000000 13 H 4.703183 5.151686 0.000000 14 H 3.099930 4.665407 2.967683 0.000000 15 H 1.805258 2.967622 4.665561 2.515638 0.000000 16 H 2.415880 1.804974 3.823368 3.847537 3.042565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364712 3.0236646 2.0479358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2831002734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779995722144E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356657 -0.000067465 0.000288948 2 6 0.001356288 0.000066398 0.000288664 3 6 0.004734659 0.000981143 0.001774251 4 6 -0.006184340 -0.000014714 -0.002081431 5 6 -0.006185157 0.000019846 -0.002081977 6 6 0.004735423 -0.000985120 0.001775110 7 1 0.000060421 0.000037816 -0.000038112 8 1 0.000060365 -0.000037856 -0.000038122 9 1 0.000314965 0.000148629 0.000122446 10 1 -0.000529029 0.000003241 -0.000179706 11 1 -0.000529114 -0.000002827 -0.000179771 12 1 0.000660258 -0.000068972 0.000236465 13 1 0.000660106 0.000068428 0.000236370 14 1 -0.000413167 0.000002171 -0.000122785 15 1 -0.000413286 -0.000001805 -0.000122873 16 1 0.000314951 -0.000148913 0.000122524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006185157 RMS 0.001734297 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002506500 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.17901 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261524 -0.734112 -0.269493 2 6 0 1.262155 0.733118 -0.269574 3 6 0 0.620825 1.500343 0.617837 4 6 0 -1.790489 0.664956 -0.365138 5 6 0 -1.790985 -0.663691 -0.365156 6 6 0 0.619564 -1.500686 0.618026 7 1 0 1.819261 -1.188361 -1.093520 8 1 0 1.820313 1.186797 -1.093631 9 1 0 0.074620 1.107658 1.464861 10 1 0 -2.152351 1.263057 0.459347 11 1 0 -2.153300 -1.261544 0.459310 12 1 0 0.605290 -2.579101 0.565387 13 1 0 0.607482 2.578764 0.565079 14 1 0 -1.434107 1.258480 -1.196483 15 1 0 -1.435049 -1.257458 -1.196519 16 1 0 0.073730 -1.107436 1.465026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467230 0.000000 3 C 2.488100 1.336951 0.000000 4 C 3.358767 3.054899 2.734693 0.000000 5 C 3.054819 3.358851 3.386170 1.328647 0.000000 6 C 1.336951 2.488099 3.001030 3.385996 2.734585 7 H 1.093816 2.163640 3.405015 4.122575 3.720171 8 H 2.163640 1.093817 2.113340 3.720337 4.122676 9 H 2.794431 2.135131 1.081661 2.650191 3.157075 10 H 4.021745 3.531432 2.787818 1.080946 2.126675 11 H 3.531339 4.021850 3.917770 2.126676 1.080946 12 H 2.128768 3.478423 4.079811 4.138784 3.205751 13 H 3.478423 2.128768 1.079793 3.205967 4.139021 14 H 3.477953 2.899137 2.751909 1.081856 2.124431 15 H 2.899099 3.478007 3.888956 2.124431 1.081856 16 H 2.135131 2.794428 2.795989 3.156926 2.650215 6 7 8 9 10 6 C 0.000000 7 H 2.113341 0.000000 8 H 3.405016 2.375158 0.000000 9 H 2.795989 3.854970 3.098320 0.000000 10 H 3.917521 4.918796 4.266101 2.448389 0.000000 11 H 2.787679 4.265897 4.918902 3.404097 2.524601 12 H 1.079793 2.481906 4.290759 3.831822 4.730540 13 H 4.079812 4.290757 2.481905 1.804910 3.059239 14 H 3.888831 4.072105 3.256834 3.062965 1.804901 15 H 2.751939 3.256673 4.072143 3.867275 3.099904 16 H 1.081661 3.098320 3.854968 2.215094 3.403831 11 12 13 14 15 11 H 0.000000 12 H 3.058925 0.000000 13 H 4.730864 5.157866 0.000000 14 H 3.099905 4.689387 3.002389 0.000000 15 H 1.804901 3.002338 4.689538 2.515938 0.000000 16 H 2.448444 1.804911 3.831822 3.867139 3.063127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235420 2.9706671 2.0226987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9594261530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770865564604E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329596 -0.000049217 0.000270802 2 6 0.001329262 0.000048154 0.000270559 3 6 0.004034843 0.000701940 0.001487548 4 6 -0.005406641 -0.000007425 -0.001771009 5 6 -0.005407166 0.000011893 -0.001771413 6 6 0.004035508 -0.000705304 0.001488203 7 1 0.000057545 0.000027988 -0.000031348 8 1 0.000057491 -0.000028029 -0.000031364 9 1 0.000291386 0.000109344 0.000116441 10 1 -0.000477383 0.000001829 -0.000158081 11 1 -0.000477437 -0.000001457 -0.000158131 12 1 0.000536159 -0.000046271 0.000190645 13 1 0.000536028 0.000045834 0.000190570 14 1 -0.000365248 0.000001136 -0.000104928 15 1 -0.000365326 -0.000000814 -0.000104995 16 1 0.000291383 -0.000109601 0.000116501 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407166 RMS 0.001500627 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 = 0.002462197 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.44023 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266575 -0.734230 -0.268561 2 6 0 1.267204 0.733232 -0.268643 3 6 0 0.635012 1.502577 0.623128 4 6 0 -1.809838 0.664872 -0.371367 5 6 0 -1.810337 -0.663592 -0.371387 6 6 0 0.633754 -1.502932 0.623318 7 1 0 1.821934 -1.187311 -1.095041 8 1 0 1.822983 1.185744 -1.095153 9 1 0 0.087045 1.111793 1.469714 10 1 0 -2.172596 1.263101 0.452594 11 1 0 -2.173546 -1.261572 0.452555 12 1 0 0.627080 -2.581571 0.573180 13 1 0 0.629268 2.581216 0.572869 14 1 0 -1.449411 1.258617 -1.200772 15 1 0 -1.450356 -1.257581 -1.200810 16 1 0 0.086155 -1.111581 1.469882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467462 0.000000 3 C 2.489434 1.336718 0.000000 4 C 3.381179 3.079516 2.769127 0.000000 5 C 3.079439 3.381262 3.414832 1.328464 0.000000 6 C 1.336718 2.489434 3.005509 3.414662 2.769027 7 H 1.093972 2.163133 3.405346 4.140538 3.740501 8 H 2.163133 1.093973 2.112853 3.740664 4.140639 9 H 2.796550 2.134940 1.081521 2.680949 3.184604 10 H 4.041941 3.554317 2.822958 1.080917 2.126574 11 H 3.554227 4.042046 3.944314 2.126575 1.080917 12 H 2.128415 3.479417 4.084461 4.167749 3.242199 13 H 3.479417 2.128415 1.079824 3.242405 4.167981 14 H 3.495287 2.919742 2.780458 1.081828 2.124390 15 H 2.919708 3.495341 3.910752 2.124390 1.081828 16 H 2.134940 2.796548 2.802152 3.184459 2.680979 6 7 8 9 10 6 C 0.000000 7 H 2.112853 0.000000 8 H 3.405347 2.373055 0.000000 9 H 2.802153 3.856642 3.097982 0.000000 10 H 3.944069 4.935176 4.285575 2.482621 0.000000 11 H 2.822826 4.285374 4.935281 3.431872 2.524673 12 H 1.079824 2.480847 4.290242 3.838795 4.757544 13 H 4.084461 4.290241 2.480846 1.804865 3.098763 14 H 3.910630 4.086005 3.274909 3.084436 1.804615 15 H 2.780495 3.274753 4.086043 3.887060 3.099873 16 H 1.081521 3.097982 3.856640 2.223374 3.431610 11 12 13 14 15 11 H 0.000000 12 H 3.098460 0.000000 13 H 4.757863 5.162787 0.000000 14 H 3.099873 4.712299 3.035782 0.000000 15 H 1.804615 3.035742 4.712444 2.516198 0.000000 16 H 2.482680 1.804866 3.838795 3.886926 3.084603 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124232 2.9180651 1.9977238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6400397518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762989489770E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001288685 -0.000035614 0.000248294 2 6 0.001288389 0.000034573 0.000248089 3 6 0.003415325 0.000474612 0.001238062 4 6 -0.004707259 -0.000002554 -0.001495737 5 6 -0.004707579 0.000006433 -0.001496035 6 6 0.003415924 -0.000477444 0.001238560 7 1 0.000056007 0.000019670 -0.000024704 8 1 0.000055958 -0.000019712 -0.000024723 9 1 0.000264807 0.000075678 0.000107132 10 1 -0.000427553 0.000000830 -0.000138205 11 1 -0.000427586 -0.000000498 -0.000138242 12 1 0.000430287 -0.000029312 0.000153270 13 1 0.000430174 0.000028963 0.000153209 14 1 -0.000320172 0.000000343 -0.000088048 15 1 -0.000320220 -0.000000061 -0.000088099 16 1 0.000264813 -0.000075907 0.000107177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707579 RMS 0.001293578 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 = 0.002399247 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.70145 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272229 -0.734322 -0.267572 2 6 0 1.272858 0.733320 -0.267654 3 6 0 0.648939 1.504282 0.628239 4 6 0 -1.829402 0.664804 -0.377465 5 6 0 -1.829902 -0.663507 -0.377486 6 6 0 0.647683 -1.504649 0.628432 7 1 0 1.824992 -1.186486 -1.096457 8 1 0 1.826039 1.184917 -1.096569 9 1 0 0.100063 1.115018 1.474789 10 1 0 -2.193620 1.263114 0.445766 11 1 0 -2.194571 -1.261570 0.445725 12 1 0 0.647335 -2.583435 0.580478 13 1 0 0.649517 2.583063 0.580164 14 1 0 -1.464927 1.258737 -1.204933 15 1 0 -1.465874 -1.257688 -1.204973 16 1 0 0.099174 -1.114818 1.474959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467642 0.000000 3 C 2.490445 1.336519 0.000000 4 C 3.404372 3.104959 2.803273 0.000000 5 C 3.104885 3.404454 3.443173 1.328310 0.000000 6 C 1.336519 2.490445 3.008931 3.443008 2.803180 7 H 1.094098 2.162735 3.405571 4.159185 3.761473 8 H 2.162735 1.094098 2.112469 3.761633 4.159285 9 H 2.798188 2.134771 1.081405 2.712264 3.212295 10 H 4.063338 3.578564 2.858601 1.080898 2.126477 11 H 3.578476 4.063442 3.970994 2.126477 1.080898 12 H 2.128122 3.480154 4.087997 4.195585 3.277274 13 H 3.480154 2.128121 1.079852 3.277471 4.195811 14 H 3.513255 2.941092 2.808779 1.081805 2.124358 15 H 2.941062 3.513308 3.932122 2.124358 1.081805 16 H 2.134771 2.798186 2.806931 3.212154 2.712299 6 7 8 9 10 6 C 0.000000 7 H 2.112469 0.000000 8 H 3.405571 2.371403 0.000000 9 H 2.806931 3.857928 3.097703 0.000000 10 H 3.970753 4.952599 4.306109 2.518294 0.000000 11 H 2.858475 4.305909 4.952704 3.460129 2.524684 12 H 1.079852 2.480012 4.289792 3.844198 4.783839 13 H 4.087997 4.289791 2.480011 1.804829 3.137477 14 H 3.932003 4.100543 3.293577 3.106567 1.804389 15 H 2.808823 3.293425 4.100581 3.906792 3.099838 16 H 1.081405 3.097703 3.857927 2.229837 3.459871 11 12 13 14 15 11 H 0.000000 12 H 3.137183 0.000000 13 H 4.784153 5.166499 0.000000 14 H 3.099838 4.734093 3.067782 0.000000 15 H 1.804389 3.067751 4.734234 2.516425 0.000000 16 H 2.518357 1.804830 3.844199 3.906660 3.106738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031217 2.8659434 1.9730277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3254652010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756219044453E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.10D-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 0.001234015 -0.000025406 0.000223911 2 6 0.001233753 0.000024404 0.000223735 3 6 0.002873080 0.000297290 0.001022277 4 6 -0.004082434 0.000000684 -0.001253823 5 6 -0.004082611 0.000002674 -0.001254042 6 6 0.002873624 -0.000299665 0.001022657 7 1 0.000055653 0.000012955 -0.000018217 8 1 0.000055611 -0.000012998 -0.000018234 9 1 0.000236230 0.000048395 0.000095375 10 1 -0.000380557 0.000000115 -0.000120318 11 1 -0.000380574 0.000000181 -0.000120346 12 1 0.000342423 -0.000017004 0.000123232 13 1 0.000342325 0.000016729 0.000123184 14 1 -0.000278378 -0.000000294 -0.000072380 15 1 -0.000278404 0.000000539 -0.000072419 16 1 0.000236246 -0.000048598 0.000095408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082611 RMS 0.001111471 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 = 0.002333429 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.96266 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278500 -0.734394 -0.266530 2 6 0 1.279128 0.733387 -0.266612 3 6 0 0.662573 1.505478 0.633147 4 6 0 -1.849166 0.664747 -0.383407 5 6 0 -1.849666 -0.663433 -0.383429 6 6 0 0.661320 -1.505856 0.633342 7 1 0 1.828559 -1.185888 -1.097701 8 1 0 1.829603 1.184316 -1.097814 9 1 0 0.113477 1.117323 1.479944 10 1 0 -2.215404 1.263105 0.438878 11 1 0 -2.216356 -1.261543 0.438835 12 1 0 0.666093 -2.584740 0.587334 13 1 0 0.668270 2.584352 0.587018 14 1 0 -1.480569 1.258844 -1.208905 15 1 0 -1.481517 -1.257780 -1.208947 16 1 0 0.112588 -1.117134 1.480115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467782 0.000000 3 C 2.491147 1.336350 0.000000 4 C 3.428345 3.131225 2.837083 0.000000 5 C 3.131154 3.428425 3.471159 1.328180 0.000000 6 C 1.336350 2.491147 3.011334 3.470998 2.836996 7 H 1.094193 2.162453 3.405703 4.178603 3.783184 8 H 2.162452 1.094193 2.112187 3.783341 4.178702 9 H 2.799340 2.134621 1.081312 2.743878 3.239935 10 H 4.085948 3.604174 2.894692 1.080887 2.126383 11 H 3.604087 4.086050 3.997799 2.126383 1.080887 12 H 2.127887 3.480661 4.090476 4.222325 3.311018 13 H 3.480661 2.127887 1.079875 3.311207 4.222545 14 H 3.531789 2.963097 2.836731 1.081786 2.124333 15 H 2.963070 3.531841 3.952978 2.124333 1.081786 16 H 2.134621 2.799339 2.810326 3.239798 2.743918 6 7 8 9 10 6 C 0.000000 7 H 2.112187 0.000000 8 H 3.405703 2.370205 0.000000 9 H 2.810326 3.858827 3.097486 0.000000 10 H 3.997562 4.971145 4.327785 2.555144 0.000000 11 H 2.894571 4.327586 4.971248 3.488700 2.524648 12 H 1.079875 2.479407 4.289437 3.848039 4.809467 13 H 4.090476 4.289436 2.479406 1.804796 3.175409 14 H 3.952863 4.115751 3.312874 3.129045 1.804214 15 H 2.836780 3.312725 4.115788 3.926227 3.099803 16 H 1.081312 3.097486 3.858826 2.234457 3.488447 11 12 13 14 15 11 H 0.000000 12 H 3.175124 0.000000 13 H 4.809775 5.169093 0.000000 14 H 3.099803 4.754763 3.098358 0.000000 15 H 1.804214 3.098335 4.754899 2.516624 0.000000 16 H 2.555210 1.804797 3.848040 3.926099 3.129219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955926 2.8144032 1.9486175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0160875252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750415964928E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 0.001167136 -0.000017724 0.000200086 2 6 0.001166912 0.000016772 0.000199940 3 6 0.002403691 0.000166548 0.000836422 4 6 -0.003527880 0.000002870 -0.001043131 5 6 -0.003527959 0.000000030 -0.001043292 6 6 0.002404193 -0.000168531 0.000836713 7 1 0.000056121 0.000007832 -0.000012069 8 1 0.000056087 -0.000007876 -0.000012085 9 1 0.000206808 0.000027702 0.000082177 10 1 -0.000337113 -0.000000431 -0.000104572 11 1 -0.000337119 0.000000692 -0.000104593 12 1 0.000271231 -0.000008417 0.000099129 13 1 0.000271148 0.000008200 0.000099091 14 1 -0.000240038 -0.000000846 -0.000057994 15 1 -0.000240050 0.000001058 -0.000058023 16 1 0.000206832 -0.000027879 0.000082202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527959 RMS 0.000952328 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 = 0.002278172 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 5.22388 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285386 -0.734451 -0.265433 2 6 0 1.286012 0.733438 -0.265516 3 6 0 0.675888 1.506212 0.637821 4 6 0 -1.869111 0.664700 -0.389168 5 6 0 -1.869611 -0.663370 -0.389191 6 6 0 0.674638 -1.506601 0.638017 7 1 0 1.832765 -1.185502 -1.098698 8 1 0 1.833807 1.183927 -1.098812 9 1 0 0.127063 1.118765 1.485025 10 1 0 -2.237950 1.263079 0.431933 11 1 0 -2.238902 -1.261500 0.431889 12 1 0 0.683460 -2.585552 0.593784 13 1 0 0.685632 2.585150 0.593464 14 1 0 -1.496230 1.258937 -1.212619 15 1 0 -1.497179 -1.257860 -1.212663 16 1 0 0.126177 -1.118588 1.485198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467889 0.000000 3 C 2.491571 1.336207 0.000000 4 C 3.453083 3.158293 2.870517 0.000000 5 C 3.158224 3.453162 3.498772 1.328070 0.000000 6 C 1.336208 2.491571 3.012813 3.498616 2.870435 7 H 1.094259 2.162282 3.405758 4.198876 3.805734 8 H 2.162282 1.094259 2.111999 3.805889 4.198973 9 H 2.800040 2.134487 1.081239 2.775515 3.267323 10 H 4.109786 3.631152 2.931204 1.080882 2.126293 11 H 3.631067 4.109887 4.024753 2.126293 1.080882 12 H 2.127708 3.480971 4.092008 4.248052 3.343530 13 H 3.480971 2.127708 1.079893 3.343712 4.248266 14 H 3.550795 2.985636 2.864153 1.081772 2.124315 15 H 2.985611 3.550846 3.973236 2.124315 1.081772 16 H 2.134487 2.800039 2.812437 3.267190 2.775559 6 7 8 9 10 6 C 0.000000 7 H 2.112000 0.000000 8 H 3.405759 2.369430 0.000000 9 H 2.812438 3.859364 3.097328 0.000000 10 H 4.024521 4.990902 4.350707 2.592898 0.000000 11 H 2.931088 4.350510 4.991004 3.517463 2.524579 12 H 1.079893 2.479019 4.289190 3.850435 4.834541 13 H 4.092008 4.289189 2.479018 1.804762 3.212678 14 H 3.973125 4.131642 3.332825 3.151510 1.804084 15 H 2.864206 3.332679 4.131677 3.945127 3.099769 16 H 1.081239 3.097328 3.859363 2.237353 3.517215 11 12 13 14 15 11 H 0.000000 12 H 3.212401 0.000000 13 H 4.834845 5.170702 0.000000 14 H 3.099770 4.774331 3.127507 0.000000 15 H 1.804084 3.127491 4.774462 2.516797 0.000000 16 H 2.592967 1.804762 3.850436 3.945002 3.151687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897306 2.7635525 1.9244855 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7120835285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000125 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745454160597E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.001090786 -0.000011946 0.000178704 2 6 0.001090596 0.000011054 0.000178587 3 6 0.002001417 0.000077138 0.000676794 4 6 -0.003038769 0.000004431 -0.000861201 5 6 -0.003038784 -0.000001932 -0.000861319 6 6 0.002001875 -0.000078790 0.000677019 7 1 0.000056963 0.000004187 -0.000006492 8 1 0.000056937 -0.000004232 -0.000006504 9 1 0.000177701 0.000013240 0.000068556 10 1 -0.000297657 -0.000000908 -0.000091046 11 1 -0.000297657 0.000001138 -0.000091062 12 1 0.000214620 -0.000002790 0.000079545 13 1 0.000214550 0.000002619 0.000079516 14 1 -0.000205153 -0.000001380 -0.000044826 15 1 -0.000205155 0.000001561 -0.000044848 16 1 0.000177729 -0.000013391 0.000068576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038784 RMS 0.000813982 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 = 0.002246083 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 5.48510 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292877 -0.734495 -0.264269 2 6 0 1.293501 0.733476 -0.264354 3 6 0 0.688864 1.506559 0.642224 4 6 0 -1.889220 0.664661 -0.394720 5 6 0 -1.889720 -0.663315 -0.394744 6 6 0 0.687617 -1.506959 0.642421 7 1 0 1.837740 -1.185297 -1.099371 8 1 0 1.838780 1.183718 -1.099486 9 1 0 0.140593 1.119471 1.489880 10 1 0 -2.261293 1.263042 0.424921 11 1 0 -2.262244 -1.261445 0.424876 12 1 0 0.699583 -2.585959 0.599829 13 1 0 0.701751 2.585544 0.599508 14 1 0 -1.511779 1.259020 -1.215991 15 1 0 -1.512728 -1.257928 -1.216036 16 1 0 0.139709 -1.119306 1.490054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467972 0.000000 3 C 2.491764 1.336087 0.000000 4 C 3.478562 3.186134 2.903543 0.000000 5 C 3.186066 3.478639 3.526011 1.327975 0.000000 6 C 1.336087 2.491764 3.013519 3.525859 2.903466 7 H 1.094300 2.162207 3.405754 4.220084 3.829220 8 H 2.162207 1.094300 2.111892 3.829373 4.220179 9 H 2.800355 2.134368 1.081184 2.806904 3.294283 10 H 4.134883 3.659522 2.968155 1.080884 2.126209 11 H 3.659437 4.134981 4.051928 2.126209 1.080884 12 H 2.127577 3.481121 4.092753 4.272887 3.374942 13 H 3.481121 2.127577 1.079907 3.375117 4.273095 14 H 3.570149 3.008556 2.890859 1.081763 2.124301 15 H 3.008531 3.570198 3.992810 2.124301 1.081763 16 H 2.134368 2.800354 2.813460 3.294155 2.806950 6 7 8 9 10 6 C 0.000000 7 H 2.111892 0.000000 8 H 3.405754 2.369016 0.000000 9 H 2.813460 3.859596 3.097222 0.000000 10 H 4.051701 5.011975 4.375009 2.631312 0.000000 11 H 2.968043 4.374813 5.012075 3.546352 2.524487 12 H 1.079907 2.478817 4.289046 3.851607 4.859238 13 H 4.092753 4.289045 2.478817 1.804725 3.249480 14 H 3.992703 4.148199 3.353429 3.173569 1.803990 15 H 2.890916 3.353285 4.148232 3.963266 3.099739 16 H 1.081184 3.097222 3.859596 2.238777 3.546110 11 12 13 14 15 11 H 0.000000 12 H 3.249210 0.000000 13 H 4.859535 5.171504 0.000000 14 H 3.099739 4.792827 3.155221 0.000000 15 H 1.803990 3.155211 4.792953 2.516948 0.000000 16 H 2.631384 1.804725 3.851607 3.963145 3.173749 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853754 2.7134967 1.9006084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4134025917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000174 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741220558317E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-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=9.21D-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 0.001008386 -0.000007573 0.000160721 2 6 0.001008226 0.000006747 0.000160628 3 6 0.001659492 0.000022109 0.000540086 4 6 -0.002609869 0.000005697 -0.000705319 5 6 -0.002609849 -0.000003549 -0.000705408 6 6 0.001659902 -0.000023480 0.000540263 7 1 0.000057764 0.000001810 -0.000001660 8 1 0.000057743 -0.000001856 -0.000001670 9 1 0.000149908 0.000004166 0.000055373 10 1 -0.000262343 -0.000001414 -0.000079778 11 1 -0.000262337 0.000001616 -0.000079790 12 1 0.000170154 0.000000512 0.000063305 13 1 0.000170093 -0.000000648 0.000063281 14 1 -0.000173606 -0.000001969 -0.000032703 15 1 -0.000173600 0.000002123 -0.000032718 16 1 0.000149937 -0.000004293 0.000055388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609869 RMS 0.000694221 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 = 0.002258876 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 5.74632 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300957 -0.734530 -0.263020 2 6 0 1.301580 0.733505 -0.263105 3 6 0 0.701484 1.506616 0.646310 4 6 0 -1.909475 0.664629 -0.400037 5 6 0 -1.909975 -0.663266 -0.400061 6 6 0 0.700240 -1.507026 0.646509 7 1 0 1.843609 -1.185231 -1.099644 8 1 0 1.844647 1.183647 -1.099760 9 1 0 0.153841 1.119618 1.494361 10 1 0 -2.285506 1.262999 0.417812 11 1 0 -2.286456 -1.261383 0.417766 12 1 0 0.714627 -2.586066 0.605438 13 1 0 0.716789 2.585639 0.605114 14 1 0 -1.527051 1.259091 -1.218919 15 1 0 -1.528000 -1.257986 -1.218965 16 1 0 0.152960 -1.119464 1.494537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468035 0.000000 3 C 2.491784 1.335984 0.000000 4 C 3.504752 3.214711 2.936136 0.000000 5 C 3.214645 3.504827 3.552886 1.327894 0.000000 6 C 1.335984 2.491784 3.013642 3.552739 2.936063 7 H 1.094322 2.162207 3.405708 4.242295 3.853732 8 H 2.162207 1.094322 2.111846 3.853884 4.242388 9 H 2.800381 2.134263 1.081143 2.837787 3.320670 10 H 4.161294 3.689336 3.005607 1.080890 2.126132 11 H 3.689251 4.161390 4.079441 2.126132 1.080890 12 H 2.127484 3.481153 4.092907 4.296964 3.405396 13 H 3.481154 2.127484 1.079917 3.405565 4.297167 14 H 3.589693 3.031662 2.916628 1.081758 2.124291 15 H 3.031639 3.589739 4.011593 2.124291 1.081758 16 H 2.134263 2.800380 2.813657 3.320547 2.837837 6 7 8 9 10 6 C 0.000000 7 H 2.111846 0.000000 8 H 3.405708 2.368879 0.000000 9 H 2.813657 3.859599 3.097158 0.000000 10 H 4.079218 5.034490 4.400851 2.670193 0.000000 11 H 3.005498 4.400655 5.034588 3.575370 2.524381 12 H 1.079917 2.478758 4.288984 3.851852 4.883779 13 H 4.092907 4.288984 2.478758 1.804685 3.286067 14 H 4.011490 4.165367 3.374647 3.194799 1.803928 15 H 2.916688 3.374503 4.165397 3.980419 3.099713 16 H 1.081143 3.097158 3.859599 2.239083 3.575134 11 12 13 14 15 11 H 0.000000 12 H 3.285804 0.000000 13 H 4.884071 5.171705 0.000000 14 H 3.099713 4.810263 3.181453 0.000000 15 H 1.803928 3.181449 4.810384 2.517077 0.000000 16 H 2.670267 1.804685 3.851852 3.980302 3.194981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823305 2.6643333 1.8769526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1198258631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737614892195E-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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.68D-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 0.000923499 -0.000004252 0.000146125 2 6 0.000923368 0.000003496 0.000146055 3 6 0.001370620 -0.000006641 0.000423525 4 6 -0.002235674 0.000006944 -0.000572637 5 6 -0.002235636 -0.000005102 -0.000572706 6 6 0.001370984 0.000005506 0.000423667 7 1 0.000058221 0.000000431 0.000002339 8 1 0.000058205 -0.000000477 0.000002332 9 1 0.000124173 -0.000000693 0.000043225 10 1 -0.000231108 -0.000002059 -0.000070807 11 1 -0.000231100 0.000002238 -0.000070817 12 1 0.000135403 0.000002079 0.000049602 13 1 0.000135351 -0.000002187 0.000049583 14 1 -0.000145258 -0.000002704 -0.000021356 15 1 -0.000145249 0.000002834 -0.000021367 16 1 0.000124202 0.000000588 0.000043239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235674 RMS 0.000590913 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 = 0.002389001 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 6.00754 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309612 -0.734558 -0.261662 2 6 0 1.310235 0.733525 -0.261747 3 6 0 0.713733 1.506484 0.650032 4 6 0 -1.929856 0.664602 -0.405089 5 6 0 -1.930355 -0.663222 -0.405114 6 6 0 0.712492 -1.506905 0.650232 7 1 0 1.850489 -1.185256 -1.099448 8 1 0 1.851527 1.183667 -1.099564 9 1 0 0.166597 1.119404 1.498334 10 1 0 -2.310713 1.262953 0.410553 11 1 0 -2.311662 -1.261317 0.410506 12 1 0 0.728746 -2.585977 0.610549 13 1 0 0.730903 2.585538 0.610223 14 1 0 -1.541839 1.259152 -1.221273 15 1 0 -1.542787 -1.258033 -1.221321 16 1 0 0.165719 -1.119260 1.498511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 C 2.491692 1.335897 0.000000 4 C 3.531625 3.243992 2.968267 0.000000 5 C 3.243926 3.531697 3.579408 1.327825 0.000000 6 C 1.335897 2.491692 3.013389 3.579266 2.968198 7 H 1.094332 2.162253 3.405636 4.265574 3.879356 8 H 2.162253 1.094332 2.111841 3.879507 4.265664 9 H 2.800222 2.134173 1.081114 2.867922 3.346353 10 H 4.189115 3.720692 3.043671 1.080901 2.126061 11 H 3.720607 4.189208 4.107446 2.126061 1.080901 12 H 2.127419 3.481110 4.092680 4.320411 3.435022 13 H 3.481110 2.127419 1.079924 3.435184 4.320608 14 H 3.609226 3.054718 2.941184 1.081759 2.124284 15 H 3.054694 3.609269 4.029442 2.124284 1.081759 16 H 2.134173 2.800222 2.813321 3.346235 2.867975 6 7 8 9 10 6 C 0.000000 7 H 2.111841 0.000000 8 H 3.405637 2.368924 0.000000 9 H 2.813321 3.859458 3.097127 0.000000 10 H 4.107229 5.058600 4.428429 2.709417 0.000000 11 H 3.043566 4.428233 5.058696 3.604576 2.524270 12 H 1.079924 2.478793 4.288979 3.851496 4.908419 13 H 4.092680 4.288979 2.478793 1.804642 3.322729 14 H 4.029344 4.183045 3.396387 3.214739 1.803895 15 H 2.941246 3.396244 4.183072 3.996338 3.099692 16 H 1.081114 3.097127 3.859458 2.238664 3.604346 11 12 13 14 15 11 H 0.000000 12 H 3.322472 0.000000 13 H 4.908705 5.171516 0.000000 14 H 3.099692 4.826608 3.206094 0.000000 15 H 1.803895 3.206095 4.826724 2.517185 0.000000 16 H 2.709493 1.804642 3.851496 3.996226 3.214923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803963 2.6161513 1.8534840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8311008790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734548735480E-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=1.37D-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 0.000839369 -0.000001740 0.000134188 2 6 0.000839265 0.000001054 0.000134137 3 6 0.001127550 -0.000017465 0.000324847 4 6 -0.001910684 0.000008450 -0.000460314 5 6 -0.001910640 -0.000006873 -0.000460369 6 6 0.001127867 0.000016528 0.000324966 7 1 0.000058169 -0.000000241 0.000005524 8 1 0.000058160 0.000000195 0.000005520 9 1 0.000100956 -0.000002631 0.000032419 10 1 -0.000203692 -0.000002989 -0.000064234 11 1 -0.000203683 0.000003146 -0.000064241 12 1 0.000108194 0.000002468 0.000037988 13 1 0.000108152 -0.000002555 0.000037974 14 1 -0.000119990 -0.000003714 -0.000010414 15 1 -0.000119979 0.000003823 -0.000010422 16 1 0.000100986 0.000002545 0.000032431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910684 RMS 0.000502104 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 = 0.002818160 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 6.26876 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318833 -0.734581 -0.260170 2 6 0 1.319454 0.733540 -0.260256 3 6 0 0.725587 1.506258 0.653335 4 6 0 -1.950340 0.664581 -0.409842 5 6 0 -1.950839 -0.663184 -0.409867 6 6 0 0.724350 -1.506688 0.653537 7 1 0 1.858494 -1.185329 -1.098716 8 1 0 1.859530 1.183734 -1.098833 9 1 0 0.178655 1.119010 1.501667 10 1 0 -2.337091 1.262907 0.403060 11 1 0 -2.338039 -1.261251 0.403012 12 1 0 0.742065 -2.585789 0.615090 13 1 0 0.744217 2.585339 0.614762 14 1 0 -1.555879 1.259202 -1.222888 15 1 0 -1.556825 -1.258070 -1.222936 16 1 0 0.177781 -1.118878 1.501845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468121 0.000000 3 C 2.491544 1.335822 0.000000 4 C 3.559150 3.273941 2.999892 0.000000 5 C 3.273876 3.559219 3.605570 1.327765 0.000000 6 C 1.335822 2.491544 3.012947 3.605433 2.999827 7 H 1.094334 2.162323 3.405555 4.289980 3.906170 8 H 2.162323 1.094334 2.111858 3.906321 4.290069 9 H 2.799978 2.134100 1.081093 2.897066 3.371190 10 H 4.218485 3.753737 3.082508 1.080916 2.125998 11 H 3.753652 4.218575 4.136130 2.125999 1.080917 12 H 2.127372 3.481028 4.092259 4.343321 3.463912 13 H 3.481028 2.127372 1.079931 3.464068 4.343512 14 H 3.628492 3.077420 2.964175 1.081766 2.124280 15 H 3.077396 3.628532 4.046148 2.124279 1.081766 16 H 2.134100 2.799977 2.812721 3.371078 2.897124 6 7 8 9 10 6 C 0.000000 7 H 2.111858 0.000000 8 H 3.405555 2.369064 0.000000 9 H 2.812721 3.859253 3.097116 0.000000 10 H 4.135918 5.084499 4.457980 2.748931 0.000000 11 H 3.082406 4.457784 5.084592 3.634066 2.524159 12 H 1.079931 2.478876 4.289005 3.850843 4.933419 13 H 4.092259 4.289005 2.478876 1.804600 3.359778 14 H 4.046054 4.201082 3.418494 3.232871 1.803888 15 H 2.964240 3.418351 4.201106 4.010719 3.099679 16 H 1.081093 3.097116 3.859252 2.237888 3.633843 11 12 13 14 15 11 H 0.000000 12 H 3.359527 0.000000 13 H 4.933701 5.171129 0.000000 14 H 3.099679 4.841762 3.228938 0.000000 15 H 1.803888 3.228943 4.841873 2.517272 0.000000 16 H 2.749010 1.804600 3.850843 4.010612 3.233058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794076 2.5690353 1.8301810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5471245311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\IRC\TS2IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731944173215E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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=9.69D-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 0.000758612 0.000000102 0.000123922 2 6 0.000758536 -0.000000722 0.000123892 3 6 0.000923532 -0.000017925 0.000242079 4 6 -0.001629620 0.000010558 -0.000365634 5 6 -0.001629574 -0.000009210 -0.000365678 6 6 0.000923808 0.000017153 0.000242181 7 1 0.000057557 -0.000000471 0.000008009 8 1 0.000057553 0.000000426 0.000008008 9 1 0.000080473 -0.000002845 0.000023008 10 1 -0.000179669 -0.000004413 -0.000060289 11 1 -0.000179658 0.000004551 -0.000060294 12 1 0.000086734 0.000002189 0.000028249 13 1 0.000086699 -0.000002259 0.000028238 14 1 -0.000097749 -0.000005195 0.000000648 15 1 -0.000097736 0.000005285 0.000000641 16 1 0.000080502 0.000002775 0.000023021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629620 RMS 0.000426053 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 = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.003952855 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 6.52997 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03967 -6.52997 2 -0.03941 -6.26876 3 -0.03910 -6.00754 4 -0.03874 -5.74632 5 -0.03831 -5.48510 6 -0.03782 -5.22388 7 -0.03724 -4.96266 8 -0.03656 -4.70145 9 -0.03577 -4.44023 10 -0.03486 -4.17901 11 -0.03381 -3.91778 12 -0.03260 -3.65655 13 -0.03121 -3.39532 14 -0.02964 -3.13409 15 -0.02787 -2.87285 16 -0.02588 -2.61161 17 -0.02367 -2.35038 18 -0.02123 -2.08915 19 -0.01856 -1.82793 20 -0.01568 -1.56673 21 -0.01262 -1.30554 22 -0.00944 -1.04439 23 -0.00626 -0.78326 24 -0.00330 -0.52215 25 -0.00098 -0.26106 26 0.00000 0.00000 27 -0.00132 0.26121 28 -0.00559 0.52240 29 -0.01252 0.78360 30 -0.02130 1.04479 31 -0.03117 1.30597 32 -0.04161 1.56716 33 -0.05224 1.82835 34 -0.06276 2.08956 35 -0.07292 2.35077 36 -0.08245 2.61198 37 -0.09110 2.87319 38 -0.09859 3.13439 39 -0.10461 3.39554 40 -0.10886 3.65640 41 -0.11120 3.91424 42 -0.11226 4.16454 43 -0.11300 4.42509 44 -0.11358 4.68629 45 -0.11401 4.94753 46 -0.11432 5.20878 47 -0.11452 5.47004 48 -0.11462 5.73132 -------------------------------------------------------------------------- Total number of points: 47 Total number of gradient calculations: 48 Total number of Hessian calculations: 48 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318833 -0.734581 -0.260170 2 6 0 1.319454 0.733540 -0.260256 3 6 0 0.725587 1.506258 0.653335 4 6 0 -1.950340 0.664581 -0.409842 5 6 0 -1.950839 -0.663184 -0.409867 6 6 0 0.724350 -1.506688 0.653537 7 1 0 1.858494 -1.185329 -1.098716 8 1 0 1.859530 1.183734 -1.098833 9 1 0 0.178655 1.119010 1.501667 10 1 0 -2.337091 1.262907 0.403060 11 1 0 -2.338039 -1.261251 0.403012 12 1 0 0.742065 -2.585789 0.615090 13 1 0 0.744217 2.585339 0.614762 14 1 0 -1.555879 1.259202 -1.222888 15 1 0 -1.556825 -1.258070 -1.222936 16 1 0 0.177781 -1.118878 1.501845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468121 0.000000 3 C 2.491544 1.335822 0.000000 4 C 3.559150 3.273941 2.999892 0.000000 5 C 3.273876 3.559219 3.605570 1.327765 0.000000 6 C 1.335822 2.491544 3.012947 3.605433 2.999827 7 H 1.094334 2.162323 3.405555 4.289980 3.906170 8 H 2.162323 1.094334 2.111858 3.906321 4.290069 9 H 2.799978 2.134100 1.081093 2.897066 3.371190 10 H 4.218485 3.753737 3.082508 1.080916 2.125998 11 H 3.753652 4.218575 4.136130 2.125999 1.080917 12 H 2.127372 3.481028 4.092259 4.343321 3.463912 13 H 3.481028 2.127372 1.079931 3.464068 4.343512 14 H 3.628492 3.077420 2.964175 1.081766 2.124280 15 H 3.077396 3.628532 4.046148 2.124279 1.081766 16 H 2.134100 2.799977 2.812721 3.371078 2.897124 6 7 8 9 10 6 C 0.000000 7 H 2.111858 0.000000 8 H 3.405555 2.369064 0.000000 9 H 2.812721 3.859253 3.097116 0.000000 10 H 4.135918 5.084499 4.457980 2.748931 0.000000 11 H 3.082406 4.457784 5.084592 3.634066 2.524159 12 H 1.079931 2.478876 4.289005 3.850843 4.933419 13 H 4.092259 4.289005 2.478876 1.804600 3.359778 14 H 4.046054 4.201082 3.418494 3.232871 1.803888 15 H 2.964240 3.418351 4.201106 4.010719 3.099679 16 H 1.081093 3.097116 3.859252 2.237888 3.633843 11 12 13 14 15 11 H 0.000000 12 H 3.359527 0.000000 13 H 4.933701 5.171129 0.000000 14 H 3.099679 4.841762 3.228938 0.000000 15 H 1.803888 3.228943 4.841873 2.517272 0.000000 16 H 2.749010 1.804600 3.850843 4.010612 3.233058 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794076 2.5690353 1.8301810 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03473 -0.97920 -0.93886 -0.80770 -0.75158 Alpha occ. eigenvalues -- -0.67427 -0.61894 -0.58349 -0.54832 -0.52536 Alpha occ. eigenvalues -- -0.51905 -0.45425 -0.43845 -0.43686 -0.43667 Alpha occ. eigenvalues -- -0.38050 -0.34869 Alpha virt. eigenvalues -- 0.01347 0.04931 0.07682 0.16385 0.19180 Alpha virt. eigenvalues -- 0.20637 0.21539 0.21696 0.21781 0.21808 Alpha virt. eigenvalues -- 0.23192 0.23428 0.23577 0.23771 0.24453 Alpha virt. eigenvalues -- 0.24515 0.24717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113067 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.320585 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.284434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.284431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320581 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 0.864383 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864384 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860637 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860636 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854038 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 0.854037 0.000000 0.000000 0.000000 14 H 0.000000 0.855817 0.000000 0.000000 15 H 0.000000 0.000000 0.855818 0.000000 16 H 0.000000 0.000000 0.000000 0.847042 Mulliken charges: 1 1 C -0.113069 2 C -0.113067 3 C -0.320585 4 C -0.284434 5 C -0.284431 6 C -0.320581 7 H 0.135617 8 H 0.135616 9 H 0.152958 10 H 0.139363 11 H 0.139364 12 H 0.145962 13 H 0.145963 14 H 0.144183 15 H 0.144182 16 H 0.152958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022547 2 C 0.022550 3 C -0.021664 4 C -0.000888 5 C -0.000885 6 C -0.021661 APT charges: 1 1 C -0.113069 2 C -0.113067 3 C -0.320585 4 C -0.284434 5 C -0.284431 6 C -0.320581 7 H 0.135617 8 H 0.135616 9 H 0.152958 10 H 0.139363 11 H 0.139364 12 H 0.145962 13 H 0.145963 14 H 0.144183 15 H 0.144182 16 H 0.152958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022547 2 C 0.022550 3 C -0.021664 4 C -0.000888 5 C -0.000885 6 C -0.021661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0661 Y= 0.0000 Z= -0.0486 Tot= 0.0820 N-N= 1.365471245311D+02 E-N=-2.311211554984D+02 KE=-2.087282478098D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 16.293 0.014 52.980 -14.551 0.006 30.143 This type of calculation cannot be archived. NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 31 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:48:51 2017.