Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of e xtension.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.48694 1.38223 0.31566 C -0.77138 0.16411 -0.30579 C 1.41959 -0.97637 0.58147 C 0.02496 -1.17121 0.62349 C 1.81652 1.47365 -0.53674 C 0.80163 1.96318 0.22097 H -1.21046 1.83311 0.98531 H -0.39333 -2.05751 0.13859 H 2.80451 1.89402 -0.50989 H 0.98452 2.83088 0.86524 N 2.22393 -1.66013 -0.29582 H 3.17694 -1.36786 -0.44399 H 1.82076 -2.20486 -1.04176 H -0.38547 -0.07181 -1.30839 H 1.68545 0.75342 -1.31932 H -0.4563 -1.01882 1.59804 H 1.91642 -0.30912 1.30205 Cl -2.4904 -0.33377 -0.21115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486942 1.382233 0.315660 2 6 0 -0.771376 0.164109 -0.305790 3 6 0 1.419588 -0.976374 0.581466 4 6 0 0.024960 -1.171214 0.623492 5 6 0 1.816521 1.473652 -0.536742 6 6 0 0.801628 1.963184 0.220969 7 1 0 -1.210464 1.833108 0.985313 8 1 0 -0.393333 -2.057509 0.138589 9 1 0 2.804513 1.894023 -0.509889 10 1 0 0.984518 2.830877 0.865240 11 7 0 2.223927 -1.660134 -0.295820 12 1 0 3.176935 -1.367863 -0.443986 13 1 0 1.820761 -2.204860 -1.041759 14 1 0 -0.385466 -0.071814 -1.308394 15 1 0 1.685445 0.753417 -1.319316 16 1 0 -0.456302 -1.018822 1.598041 17 1 0 1.916417 -0.309115 1.302045 18 17 0 -2.490399 -0.333768 -0.211145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396757 0.000000 3 C 3.044427 2.624547 0.000000 4 C 2.622384 1.811299 1.408800 0.000000 5 C 2.457822 2.909545 2.722237 3.398698 0.000000 6 C 1.416645 2.447139 3.025365 3.254180 1.357857 7 H 1.084070 2.155296 3.869555 3.268507 3.407125 8 H 3.445568 2.296949 2.156774 1.093444 4.220027 9 H 3.431783 3.977592 3.368717 4.290238 1.074040 10 H 2.136774 3.400901 3.842522 4.122612 2.121283 11 N 4.120524 3.507107 1.372632 2.433030 3.169328 12 H 4.643715 4.237357 2.071976 3.333636 3.151751 13 H 4.476083 3.587874 2.074844 2.658268 3.713019 14 H 2.182224 1.099910 2.765505 2.260379 2.798689 15 H 2.790667 2.722221 2.583763 3.199362 1.071607 16 H 2.722224 2.263442 2.134055 1.097535 3.991923 17 H 3.099959 3.167539 1.100594 2.186609 2.563079 18 Cl 2.689986 1.792172 4.040937 2.779382 4.682130 6 7 8 9 10 6 C 0.000000 7 H 2.156306 0.000000 8 H 4.195318 4.064670 0.000000 9 H 2.133187 4.284785 5.124583 0.000000 10 H 1.096095 2.414106 5.130576 2.465980 0.000000 11 N 3.926632 5.063505 2.682661 3.607622 4.801393 12 H 4.144891 5.615904 3.682637 3.283739 4.914284 13 H 4.472774 5.440821 2.513393 4.248705 5.449275 14 H 2.808800 3.093613 2.456991 3.831200 3.876488 15 H 2.148755 3.855300 3.787890 1.791220 3.095064 16 H 3.517254 3.012922 1.792439 4.853962 4.175301 17 H 2.752240 3.803528 3.121771 2.987580 3.304358 18 Cl 4.037345 2.786592 2.737021 5.752251 4.821683 11 12 13 14 15 11 N 0.000000 12 H 1.007770 0.000000 13 H 1.007817 1.702088 0.000000 14 H 3.218229 3.888142 3.080327 0.000000 15 H 2.676329 2.736891 2.974349 2.229304 0.000000 16 H 3.343893 4.182358 3.682424 3.057647 4.029750 17 H 2.114944 2.399683 3.016027 3.488462 2.837932 18 Cl 4.898090 5.765609 4.772526 2.388162 4.455074 16 17 18 16 H 0.000000 17 H 2.494212 0.000000 18 Cl 2.807134 4.659440 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699372 1.1854026 0.8545844 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2928768629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.880974079080E-01 A.U. after 20 cycles NFock= 19 Conv=0.56D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.35D-02 Max=1.19D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.69D-03 Max=3.41D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.87D-04 Max=9.17D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.24D-04 Max=1.21D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.27D-05 Max=2.02D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.13D-06 Max=4.47D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.18D-06 Max=1.74D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=2.12D-07 Max=2.39D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 23 RMS=3.76D-08 Max=3.48D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=6.52D-09 Max=5.85D-08 NDo= 57 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 -- -1.22001 -1.05068 -0.97579 -0.95964 -0.88730 Alpha occ. eigenvalues -- -0.81015 -0.78077 -0.70457 -0.66661 -0.63049 Alpha occ. eigenvalues -- -0.59785 -0.55503 -0.53273 -0.51656 -0.49870 Alpha occ. eigenvalues -- -0.48650 -0.44862 -0.44322 -0.43147 -0.39495 Alpha occ. eigenvalues -- -0.38871 -0.36588 -0.26992 Alpha virt. eigenvalues -- -0.02755 0.04698 0.05311 0.06830 0.09937 Alpha virt. eigenvalues -- 0.15026 0.16447 0.18422 0.18909 0.19498 Alpha virt. eigenvalues -- 0.20610 0.21185 0.21474 0.22388 0.22872 Alpha virt. eigenvalues -- 0.23354 0.25255 0.25751 0.26829 3.30680 Alpha virt. eigenvalues -- 3.30975 3.31066 3.33123 3.33141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.515488 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.776455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810276 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.536915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.569808 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.921783 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 N 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 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 0.821114 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821046 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850138 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885310 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.433833 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.737881 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 N 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 0.742401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855146 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.801710 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.831685 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.217507 Mulliken charges: 1 1 C -0.515488 2 C 0.223545 3 C 0.189724 4 C -0.536915 5 C -0.569808 6 C 0.078217 7 H 0.178886 8 H 0.178954 9 H 0.149862 10 H 0.114690 11 N -0.433833 12 H 0.262119 13 H 0.257599 14 H 0.128495 15 H 0.144854 16 H 0.198290 17 H 0.168315 18 Cl -0.217507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336603 2 C 0.352041 3 C 0.358039 4 C -0.159670 5 C -0.275092 6 C 0.192907 11 N 0.085885 18 Cl -0.217507 APT charges: 1 1 C -0.515488 2 C 0.223545 3 C 0.189724 4 C -0.536915 5 C -0.569808 6 C 0.078217 7 H 0.178886 8 H 0.178954 9 H 0.149862 10 H 0.114690 11 N -0.433833 12 H 0.262119 13 H 0.257599 14 H 0.128495 15 H 0.144854 16 H 0.198290 17 H 0.168315 18 Cl -0.217507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.336603 2 C 0.352041 3 C 0.358039 4 C -0.159670 5 C -0.275092 6 C 0.192907 11 N 0.085885 18 Cl -0.217507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5660 Y= -3.3694 Z= -0.2183 Tot= 5.6788 N-N= 2.272928768629D+02 E-N=-3.979910400162D+02 KE=-2.718618481234D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.026 -10.906 76.947 -10.315 5.388 29.636 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009938 -0.000010432 -0.000002383 2 6 -0.000008086 0.000007640 -0.000010909 3 6 -0.000009674 -0.000008850 -0.000017576 4 6 0.000021304 0.000000455 0.000004963 5 6 -0.000000151 0.000004794 -0.000012004 6 6 0.000008553 -0.000006744 0.000015012 7 1 -0.000000192 0.000001630 -0.000000456 8 1 -0.000001459 0.000014757 -0.000003825 9 1 -0.000001802 0.000001925 -0.000004045 10 1 0.000001709 -0.000001368 0.000001846 11 7 -0.000015364 0.000017435 0.000030720 12 1 -0.000003834 0.000001519 -0.000009219 13 1 0.000003954 -0.000002339 0.000001739 14 1 0.000002418 -0.000006549 0.000004911 15 1 0.000004402 -0.000007313 0.000011452 16 1 0.000004571 -0.000002332 -0.000001273 17 1 -0.000006738 -0.000004108 -0.000011237 18 17 0.000010325 -0.000000118 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030720 RMS 0.000009038 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 0.2830 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389134 1.387595 0.321968 2 6 0 -0.664454 0.147711 -0.289616 3 6 0 1.516599 -0.963398 0.579589 4 6 0 0.106119 -1.146609 0.612865 5 6 0 1.910936 1.469912 -0.530290 6 6 0 0.890713 1.966548 0.224964 7 1 0 -1.122157 1.839225 0.978854 8 1 0 -0.296435 -2.054335 0.146146 9 1 0 2.897568 1.890663 -0.500893 10 1 0 1.077540 2.838376 0.862898 11 7 0 2.315292 -1.653633 -0.291087 12 1 0 3.274959 -1.375365 -0.431043 13 1 0 1.912823 -2.198616 -1.038118 14 1 0 -0.299935 -0.054329 -1.311647 15 1 0 1.775552 0.763680 -1.323255 16 1 0 -0.357070 -1.019840 1.604478 17 1 0 2.010491 -0.303156 1.308880 18 17 0 -2.397247 -0.329265 -0.207507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409663 0.000000 3 C 3.037327 2.597513 0.000000 4 C 2.598478 1.755996 1.422719 0.000000 5 C 2.454270 2.904956 2.703392 3.377921 0.000000 6 C 1.408050 2.447756 3.016965 3.233853 1.363052 7 H 1.082955 2.163268 3.870032 3.249279 3.407867 8 H 3.447665 2.274717 2.159886 1.097198 4.213118 9 H 3.425286 3.971211 3.349654 4.272899 1.073005 10 H 2.132722 3.406246 3.837515 4.109293 2.123256 11 N 4.115681 3.481916 1.368361 2.440216 3.158679 12 H 4.650436 4.225960 2.069522 3.344193 3.156898 13 H 4.473225 3.564809 2.073579 2.663952 3.703510 14 H 2.180780 1.103740 2.775423 2.249823 2.796744 15 H 2.789604 2.720562 2.582764 3.191359 1.070460 16 H 2.727930 2.246164 2.136404 1.101776 3.987473 17 H 3.096907 3.148619 1.100779 2.196015 2.556605 18 Cl 2.694526 1.799116 4.042256 2.758242 4.679921 6 7 8 9 10 6 C 0.000000 7 H 2.153185 0.000000 8 H 4.193213 4.066329 0.000000 9 H 2.135438 4.283747 5.116964 0.000000 10 H 1.096334 2.418763 5.132267 2.463857 0.000000 11 N 3.924468 5.062496 2.678218 3.597930 4.800194 12 H 4.157326 5.626369 3.680897 3.288501 4.925297 13 H 4.470870 5.439066 2.510800 4.240346 5.448196 14 H 2.804062 3.083503 2.474914 3.829404 3.872186 15 H 2.151003 3.853987 3.793874 1.790332 3.093679 16 H 3.518314 3.025065 1.789020 4.847296 4.182568 17 H 2.753241 3.809488 3.120975 2.979098 3.307344 18 Cl 4.033419 2.781305 2.741231 5.748845 4.822226 11 12 13 14 15 11 N 0.000000 12 H 1.008951 0.000000 13 H 1.008485 1.703437 0.000000 14 H 3.230902 3.911581 3.093393 0.000000 15 H 2.683299 2.760394 2.979151 2.230901 0.000000 16 H 3.337122 4.178682 3.677667 3.072338 4.037405 17 H 2.115795 2.403299 3.018394 3.502448 2.849819 18 Cl 4.895811 5.772193 4.770858 2.386091 4.455521 16 17 18 16 H 0.000000 17 H 2.491256 0.000000 18 Cl 2.814695 4.661358 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2862554 1.1871802 0.8567574 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4988208355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.176874 0.008745 0.006694 Rot= 1.000000 0.000067 0.000027 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876123229386E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.34D-02 Max=1.30D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.73D-03 Max=3.76D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=6.19D-04 Max=8.99D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.33D-04 Max=1.14D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.19D-05 Max=2.15D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.49D-06 Max=4.69D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.15D-06 Max=1.30D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=2.34D-07 Max=1.94D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 23 RMS=3.89D-08 Max=3.39D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=6.53D-09 Max=6.60D-08 NDo= 57 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 0.001290000 0.000304555 0.000964865 2 6 0.003181291 -0.005618274 0.002678565 3 6 0.001113749 0.002958825 -0.001498847 4 6 -0.003423215 0.004913982 -0.003441816 5 6 0.000430316 -0.002848040 0.000703879 6 6 -0.001559765 -0.000197366 0.000363374 7 1 -0.000155205 0.000036672 -0.000289896 8 1 0.000145704 0.000120833 0.000134969 9 1 0.000014849 -0.000206772 0.000151603 10 1 -0.000027892 0.000090790 -0.000185725 11 7 -0.000439866 0.000360580 0.000178620 12 1 -0.000032260 -0.000307770 0.000245533 13 1 -0.000031326 0.000099142 0.000020175 14 1 -0.000266810 0.000343520 0.000223553 15 1 -0.000091890 0.000190902 -0.000195436 16 1 0.000219287 -0.000116008 -0.000156532 17 1 -0.000040847 -0.000067935 0.000059427 18 17 -0.000326120 -0.000057635 0.000043690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618274 RMS 0.001516713 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 = 0.000006175 at pt 1 Maximum DWI gradient std dev = 0.040207074 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28289 NET REACTION COORDINATE UP TO THIS POINT = 0.28289 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384912 1.388372 0.325273 2 6 0 -0.652751 0.127338 -0.278248 3 6 0 1.520670 -0.952097 0.573239 4 6 0 0.094492 -1.127270 0.599347 5 6 0 1.911715 1.458626 -0.526552 6 6 0 0.885666 1.965227 0.225748 7 1 0 -1.129083 1.841504 0.966976 8 1 0 -0.291313 -2.054970 0.149873 9 1 0 2.897645 1.878504 -0.492865 10 1 0 1.076880 2.842427 0.855163 11 7 0 2.313535 -1.652221 -0.290026 12 1 0 3.279062 -1.388130 -0.421876 13 1 0 1.910407 -2.194134 -1.039428 14 1 0 -0.308095 -0.041489 -1.316351 15 1 0 1.770642 0.770317 -1.332802 16 1 0 -0.350702 -1.024620 1.605988 17 1 0 2.011514 -0.302600 1.313327 18 17 0 -2.397767 -0.329309 -0.207461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423440 0.000000 3 C 3.028287 2.571763 0.000000 4 C 2.575538 1.703697 1.437133 0.000000 5 C 2.450517 2.900081 2.678440 3.355116 0.000000 6 C 1.398941 2.449199 3.005787 3.213887 1.369443 7 H 1.082083 2.171599 3.870455 3.232013 3.409350 8 H 3.449077 2.253085 2.163065 1.100682 4.201933 9 H 3.418298 3.964588 3.323393 4.252678 1.072144 10 H 2.128825 3.412910 3.830776 4.097441 2.126263 11 N 4.111619 3.459165 1.365297 2.447593 3.145595 12 H 4.657456 4.216210 2.066960 3.354464 3.159844 13 H 4.468248 3.540961 2.072498 2.668581 3.688591 14 H 2.178377 1.106773 2.782829 2.238502 2.793149 15 H 2.788837 2.719989 2.581121 3.184888 1.069443 16 H 2.732020 2.229033 2.138659 1.105469 3.979041 17 H 3.094914 3.133092 1.100229 2.205634 2.548927 18 Cl 2.699225 1.805164 4.043699 2.738437 4.676554 6 7 8 9 10 6 C 0.000000 7 H 2.150335 0.000000 8 H 4.189632 4.068418 0.000000 9 H 2.138220 4.283345 5.104389 0.000000 10 H 1.096452 2.424999 5.133604 2.462015 0.000000 11 N 3.923106 5.063377 2.672257 3.584459 4.800275 12 H 4.170463 5.638367 3.676840 3.289592 4.937413 13 H 4.466659 5.436040 2.506267 4.226081 5.445291 14 H 2.798221 3.071362 2.490823 3.826392 3.866601 15 H 2.154082 3.852898 3.798978 1.789891 3.092271 16 H 3.517507 3.037908 1.784774 4.835812 4.189962 17 H 2.755612 3.818440 3.118884 2.967284 3.312801 18 Cl 4.029081 2.775120 2.746405 5.744326 4.823095 11 12 13 14 15 11 N 0.000000 12 H 1.009639 0.000000 13 H 1.008854 1.704181 0.000000 14 H 3.243570 3.934618 3.103598 0.000000 15 H 2.692731 2.786397 2.982210 2.231692 0.000000 16 H 3.329702 4.173675 3.671321 3.083574 4.044550 17 H 2.117412 2.407485 3.020526 3.516243 2.865513 18 Cl 4.894209 5.778708 4.767610 2.383108 4.455469 16 17 18 16 H 0.000000 17 H 2.487374 0.000000 18 Cl 2.821796 4.664254 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3041056 1.1887143 0.8589930 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7157739209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000079 0.000012 -0.000120 Rot= 1.000000 0.000068 0.000027 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.863547873063E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.32D-02 Max=1.35D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.67D-03 Max=4.02D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=6.32D-04 Max=9.14D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.35D-04 Max=1.19D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.27D-05 Max=2.04D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=5.08D-06 Max=4.54D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.44D-06 Max=1.63D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=2.38D-07 Max=2.93D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 24 RMS=3.93D-08 Max=3.84D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=6.26D-09 Max=7.12D-08 NDo= 57 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 0.001710763 0.000186858 0.001541202 2 6 0.004687005 -0.008365050 0.004314817 3 6 0.001730566 0.005844691 -0.002834774 4 6 -0.004652979 0.007827812 -0.005436229 5 6 0.000395035 -0.005712111 0.001718510 6 6 -0.002270678 -0.000438288 0.000495691 7 1 -0.000270822 0.000067283 -0.000490121 8 1 0.000259206 0.000144050 0.000176480 9 1 0.000041872 -0.000521865 0.000353925 10 1 -0.000039225 0.000165163 -0.000347677 11 7 -0.000609635 0.000515568 0.000318410 12 1 0.000021741 -0.000524157 0.000384534 13 1 -0.000080173 0.000241332 -0.000023503 14 1 -0.000364099 0.000492576 0.000162566 15 1 -0.000195949 0.000327056 -0.000364287 16 1 0.000312414 -0.000136441 -0.000172807 17 1 -0.000015810 -0.000091235 0.000134461 18 17 -0.000659233 -0.000023243 0.000068803 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365050 RMS 0.002428238 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 = 0.000012535 at pt 27 Maximum DWI gradient std dev = 0.027793307 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28268 NET REACTION COORDINATE UP TO THIS POINT = 0.56557 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381226 1.388914 0.328824 2 6 0 -0.642803 0.108801 -0.268235 3 6 0 1.525066 -0.937391 0.565786 4 6 0 0.084857 -1.108996 0.586788 5 6 0 1.912145 1.443837 -0.521548 6 6 0 0.880540 1.963733 0.226719 7 1 0 -1.137138 1.844196 0.954096 8 1 0 -0.284278 -2.054554 0.152937 9 1 0 2.898683 1.860183 -0.481139 10 1 0 1.076285 2.847326 0.845659 11 7 0 2.312215 -1.651083 -0.289050 12 1 0 3.283188 -1.402124 -0.412464 13 1 0 1.907272 -2.186629 -1.042163 14 1 0 -0.316007 -0.029361 -1.319574 15 1 0 1.764132 0.777772 -1.344222 16 1 0 -0.343709 -1.028019 1.606158 17 1 0 2.013279 -0.302695 1.318737 18 17 0 -2.398356 -0.329299 -0.207402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436521 0.000000 3 C 3.016919 2.547502 0.000000 4 C 2.554082 1.656376 1.450549 0.000000 5 C 2.446569 2.893829 2.646199 3.329316 0.000000 6 C 1.390287 2.450781 2.991137 3.194437 1.376373 7 H 1.081502 2.179462 3.869798 3.217068 3.411149 8 H 3.449320 2.232942 2.166155 1.103887 4.185444 9 H 3.411150 3.956613 3.287749 4.227779 1.071557 10 H 2.125658 3.419874 3.821494 4.086861 2.130187 11 N 4.108282 3.439441 1.363709 2.453992 3.129319 12 H 4.665547 4.209168 2.064931 3.363592 3.160878 13 H 4.461092 3.517221 2.071757 2.671324 3.667608 14 H 2.175540 1.109593 2.787230 2.227222 2.787798 15 H 2.788394 2.720038 2.578190 3.179412 1.068804 16 H 2.733964 2.212502 2.140773 1.108756 3.965612 17 H 3.094370 3.121310 1.099148 2.214652 2.539144 18 Cl 2.703444 1.810415 4.044854 2.721215 4.671522 6 7 8 9 10 6 C 0.000000 7 H 2.148113 0.000000 8 H 4.184361 4.070562 0.000000 9 H 2.141188 4.283457 5.085121 0.000000 10 H 1.096421 2.432544 5.134143 2.460890 0.000000 11 N 3.922066 5.065611 2.664567 3.565084 4.801122 12 H 4.184527 5.652022 3.670443 3.285605 4.950870 13 H 4.459792 5.431485 2.499720 4.204085 5.440139 14 H 2.791983 3.058438 2.504136 3.821987 3.860316 15 H 2.157567 3.851869 3.802570 1.789897 3.090593 16 H 3.514573 3.050300 1.780212 4.817844 4.196789 17 H 2.759039 3.829782 3.115585 2.949836 3.320300 18 Cl 4.024627 2.768362 2.752394 5.738239 4.824211 11 12 13 14 15 11 N 0.000000 12 H 1.009950 0.000000 13 H 1.008944 1.704439 0.000000 14 H 3.255690 3.957465 3.110263 0.000000 15 H 2.704278 2.815608 2.983187 2.231379 0.000000 16 H 3.321739 4.167633 3.663727 3.091600 4.050755 17 H 2.119549 2.412150 3.022299 3.530010 2.884585 18 Cl 4.893185 5.785581 4.762871 2.379720 4.454692 16 17 18 16 H 0.000000 17 H 2.482760 0.000000 18 Cl 2.828212 4.668226 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3241222 1.1900517 0.8613711 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9517793138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000063 -0.000002 -0.000145 Rot= 1.000000 0.000067 0.000032 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.847279208636E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.31D-02 Max=1.49D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.53D-03 Max=4.13D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=6.20D-04 Max=9.61D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.29D-04 Max=1.32D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.26D-05 Max=2.68D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.95D-06 Max=4.95D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.40D-06 Max=1.53D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=2.15D-07 Max=2.24D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 22 RMS=3.70D-08 Max=3.51D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=5.97D-09 Max=7.17D-08 NDo= 57 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 0.001390615 -0.000004275 0.001757844 2 6 0.003999258 -0.007740283 0.003937109 3 6 0.002110157 0.008516789 -0.003899952 4 6 -0.003645801 0.007893199 -0.005347335 5 6 0.000069846 -0.008533861 0.002778928 6 6 -0.002370866 -0.000674042 0.000592737 7 1 -0.000332870 0.000091649 -0.000579903 8 1 0.000374526 0.000184856 0.000147125 9 1 0.000073464 -0.000923691 0.000579402 10 1 -0.000031225 0.000206030 -0.000470856 11 7 -0.000420680 0.000445366 0.000401030 12 1 0.000038525 -0.000620471 0.000403677 13 1 -0.000117739 0.000417312 -0.000104758 14 1 -0.000359650 0.000472395 0.000149789 15 1 -0.000284728 0.000415616 -0.000440403 16 1 0.000358974 -0.000086452 -0.000196722 17 1 0.000028028 -0.000117298 0.000182717 18 17 -0.000879833 0.000057163 0.000109572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008533861 RMS 0.002670236 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 = 0.000011934 at pt 27 Maximum DWI gradient std dev = 0.022997963 at pt 17 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 = 0.28220 NET REACTION COORDINATE UP TO THIS POINT = 0.84777 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378853 1.389398 0.332258 2 6 0 -0.636265 0.094623 -0.261013 3 6 0 1.529991 -0.918165 0.556799 4 6 0 0.079168 -1.093288 0.576442 5 6 0 1.911708 1.423848 -0.514514 6 6 0 0.875645 1.961712 0.227916 7 1 0 -1.145891 1.847516 0.941242 8 1 0 -0.274449 -2.052935 0.154740 9 1 0 2.900945 1.832017 -0.464052 10 1 0 1.076307 2.852454 0.834500 11 7 0 2.311632 -1.650237 -0.288081 12 1 0 3.287123 -1.416231 -0.404241 13 1 0 1.903415 -2.174980 -1.046904 14 1 0 -0.323223 -0.019061 -1.321652 15 1 0 1.755518 0.785365 -1.357126 16 1 0 -0.335743 -1.029710 1.605159 17 1 0 2.016486 -0.303085 1.324842 18 17 0 -2.399054 -0.329236 -0.207305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447298 0.000000 3 C 3.003158 2.527296 0.000000 4 C 2.536364 1.619972 1.461487 0.000000 5 C 2.442311 2.885007 2.603545 3.299146 0.000000 6 C 1.382822 2.451722 2.971535 3.176298 1.383447 7 H 1.081240 2.185811 3.867446 3.206583 3.412863 8 H 3.448488 2.217153 2.169184 1.106254 4.161154 9 H 3.403983 3.946088 3.238079 4.195529 1.071325 10 H 2.123740 3.426176 3.807954 4.077960 2.135099 11 N 4.106448 3.425692 1.364080 2.457944 3.108249 12 H 4.674758 4.206681 2.063777 3.370016 3.157526 13 H 4.451474 3.495525 2.071447 2.670803 3.638004 14 H 2.173078 1.111698 2.787717 2.217801 2.779995 15 H 2.788264 2.720149 2.572156 3.174614 1.068667 16 H 2.733902 2.199327 2.143004 1.111059 3.945124 17 H 3.096348 3.116118 1.097675 2.222099 2.525175 18 Cl 2.706666 1.813827 4.045749 2.709173 4.663727 6 7 8 9 10 6 C 0.000000 7 H 2.146738 0.000000 8 H 4.176776 4.073267 0.000000 9 H 2.144173 4.283921 5.055579 0.000000 10 H 1.096189 2.441201 5.133172 2.461063 0.000000 11 N 3.921031 5.069514 2.654443 3.536149 4.802129 12 H 4.198254 5.666920 3.660962 3.271670 4.964257 13 H 4.449010 5.425077 2.490368 4.170229 5.431287 14 H 2.786020 3.046569 2.513713 3.815393 3.853994 15 H 2.161094 3.850823 3.802953 1.790269 3.088269 16 H 3.508969 3.061952 1.776080 4.790330 4.202261 17 H 2.762981 3.843548 3.111188 2.922511 3.328933 18 Cl 4.020138 2.761851 2.759739 5.729478 4.825624 11 12 13 14 15 11 N 0.000000 12 H 1.009869 0.000000 13 H 1.008865 1.703926 0.000000 14 H 3.266720 3.978482 3.111492 0.000000 15 H 2.717402 2.846195 2.980227 2.229243 0.000000 16 H 3.313308 4.160798 3.654984 3.096416 4.054997 17 H 2.122134 2.417300 3.023567 3.543845 2.906162 18 Cl 4.893069 5.792490 4.756357 2.376353 4.452515 16 17 18 16 H 0.000000 17 H 2.477810 0.000000 18 Cl 2.834244 4.673879 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3470632 1.1910331 0.8639203 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2058102481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000007 -0.000052 -0.000166 Rot= 1.000000 0.000053 0.000031 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.830128653244E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.32D-02 Max=1.52D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.44D-03 Max=4.10D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.92D-04 Max=9.22D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.19D-04 Max=1.35D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.20D-05 Max=2.64D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.89D-06 Max=4.94D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.27D-06 Max=1.31D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=1.93D-07 Max=1.65D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 21 RMS=3.06D-08 Max=2.95D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=6.58D-08 NDo= 57 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 0.000586784 0.000170125 0.001543042 2 6 0.002050847 -0.005201959 0.002419527 3 6 0.002539374 0.010681307 -0.004656335 4 6 -0.001467281 0.006453047 -0.004086600 5 6 -0.000496125 -0.011298751 0.003826055 6 6 -0.002181992 -0.001017860 0.000701700 7 1 -0.000330270 0.000122253 -0.000536337 8 1 0.000488779 0.000189362 0.000081077 9 1 0.000080041 -0.001386508 0.000802627 10 1 0.000010129 0.000178132 -0.000522856 11 7 0.000033069 0.000284309 0.000450237 12 1 0.000043092 -0.000564386 0.000300964 13 1 -0.000123136 0.000598125 -0.000190847 14 1 -0.000305228 0.000374888 0.000080531 15 1 -0.000346632 0.000466795 -0.000417133 16 1 0.000384975 -0.000024969 -0.000175194 17 1 0.000096571 -0.000140924 0.000202033 18 17 -0.001062997 0.000117014 0.000177507 ------------------------------------------------------------------- Cartesian Forces: Max 0.011298751 RMS 0.002715795 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 = 0.000005589 at pt 26 Maximum DWI gradient std dev = 0.021500703 at pt 36 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 = 0.28140 NET REACTION COORDINATE UP TO THIS POINT = 1.12916 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378278 1.390519 0.334826 2 6 0 -0.633867 0.086203 -0.257300 3 6 0 1.535465 -0.896203 0.547085 4 6 0 0.077923 -1.081246 0.569218 5 6 0 1.910148 1.399702 -0.505857 6 6 0 0.871309 1.959102 0.229360 7 1 0 -1.153972 1.851422 0.930605 8 1 0 -0.262359 -2.050575 0.155267 9 1 0 2.903859 1.795251 -0.442779 10 1 0 1.077605 2.856435 0.823447 11 7 0 2.312079 -1.649755 -0.287161 12 1 0 3.290343 -1.427189 -0.399506 13 1 0 1.899667 -2.160035 -1.053362 14 1 0 -0.329428 -0.011162 -1.323385 15 1 0 1.745694 0.792553 -1.370101 16 1 0 -0.327106 -1.030055 1.603741 17 1 0 2.021309 -0.304335 1.331374 18 17 0 -2.399828 -0.329151 -0.207159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455053 0.000000 3 C 2.989409 2.513594 0.000000 4 C 2.524417 1.597722 1.469407 0.000000 5 C 2.437976 2.873861 2.553479 3.266181 0.000000 6 C 1.376909 2.451560 2.948698 3.160488 1.390201 7 H 1.081242 2.190349 3.863884 3.201361 3.414133 8 H 3.447725 2.207725 2.172157 1.107586 4.130531 9 H 3.397190 3.933287 3.177461 4.157437 1.071400 10 H 2.123030 3.430938 3.790554 4.070544 2.140618 11 N 4.107086 3.419508 1.366359 2.459276 3.083597 12 H 4.683749 4.208325 2.063390 3.373092 3.147628 13 H 4.441006 3.478231 2.071555 2.667452 3.601610 14 H 2.171810 1.112969 2.785638 2.212004 2.770305 15 H 2.788476 2.720215 2.563532 3.170732 1.068921 16 H 2.733485 2.191713 2.145603 1.112164 3.919111 17 H 3.102202 3.118712 1.096112 2.227380 2.508290 18 Cl 2.708815 1.814842 4.046846 2.703269 4.653391 6 7 8 9 10 6 C 0.000000 7 H 2.145950 0.000000 8 H 4.167518 4.076973 0.000000 9 H 2.147062 4.284311 5.017268 0.000000 10 H 1.095766 2.449789 5.130372 2.462649 0.000000 11 N 3.920008 5.074909 2.642750 3.498927 4.802408 12 H 4.208820 5.680706 3.649394 3.245822 4.974058 13 H 4.435108 5.417806 2.479339 4.126196 5.418778 14 H 2.781138 3.038020 2.519944 3.806933 3.848602 15 H 2.164177 3.850002 3.800317 1.790719 3.085061 16 H 3.501454 3.072414 1.773057 4.754969 4.205576 17 H 2.767685 3.858796 3.106078 2.887001 3.337519 18 Cl 4.015843 2.757094 2.768290 5.718190 4.827282 11 12 13 14 15 11 N 0.000000 12 H 1.009534 0.000000 13 H 1.008727 1.702519 0.000000 14 H 3.276630 3.995175 3.107962 0.000000 15 H 2.731011 2.873195 2.973518 2.225819 0.000000 16 H 3.305275 4.154114 3.646309 3.099390 4.057356 17 H 2.124702 2.422230 3.024133 3.558041 2.928668 18 Cl 4.894126 5.798340 4.749090 2.373528 4.449271 16 17 18 16 H 0.000000 17 H 2.473036 0.000000 18 Cl 2.840212 4.681256 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3712565 1.1914971 0.8664149 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4500717600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000078 -0.000106 -0.000159 Rot= 1.000000 0.000014 0.000022 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.811692870655E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.33D-02 Max=1.51D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.38D-03 Max=3.98D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.61D-04 Max=8.39D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.08D-04 Max=1.29D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.07D-05 Max=2.20D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.89D-06 Max=4.96D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.14D-06 Max=1.19D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=1.76D-07 Max=1.44D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 20 RMS=2.85D-08 Max=2.04D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=4.85D-08 NDo= 57 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 -0.000166060 0.000774812 0.001130682 2 6 0.000470156 -0.003335741 0.001270260 3 6 0.003177853 0.012622530 -0.005330321 4 6 0.000186774 0.005732800 -0.003223204 5 6 -0.001126136 -0.014209783 0.004870454 6 6 -0.002172856 -0.001453515 0.000902197 7 1 -0.000331514 0.000178754 -0.000455508 8 1 0.000602479 0.000180176 0.000027350 9 1 0.000053939 -0.001848738 0.001013324 10 1 0.000078128 0.000123349 -0.000532097 11 7 0.000605110 0.000099349 0.000493559 12 1 0.000067871 -0.000413015 0.000134442 13 1 -0.000106917 0.000776884 -0.000271464 14 1 -0.000278979 0.000320903 -0.000015488 15 1 -0.000394361 0.000511836 -0.000401009 16 1 0.000428287 0.000007844 -0.000130730 17 1 0.000177497 -0.000203612 0.000246729 18 17 -0.001271273 0.000135166 0.000270823 ------------------------------------------------------------------- Cartesian Forces: Max 0.014209783 RMS 0.003043975 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 = 0.000000279 at pt 15 Maximum DWI gradient std dev = 0.014805001 at pt 24 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 = 0.28194 NET REACTION COORDINATE UP TO THIS POINT = 1.41110 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378921 1.392487 0.336402 2 6 0 -0.633878 0.081311 -0.255628 3 6 0 1.541237 -0.873825 0.537488 4 6 0 0.079051 -1.071478 0.564029 5 6 0 1.907779 1.373861 -0.496621 6 6 0 0.867415 1.956224 0.231027 7 1 0 -1.161050 1.855747 0.922219 8 1 0 -0.249524 -2.047865 0.155136 9 1 0 2.906407 1.755027 -0.420196 10 1 0 1.080032 2.859081 0.813428 11 7 0 2.313366 -1.649666 -0.286319 12 1 0 3.292766 -1.433668 -0.398554 13 1 0 1.896706 -2.143579 -1.060713 14 1 0 -0.334899 -0.004843 -1.325144 15 1 0 1.736130 0.799849 -1.382434 16 1 0 -0.318345 -1.029816 1.602400 17 1 0 2.026925 -0.307633 1.338660 18 17 0 -2.400613 -0.329071 -0.206977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461055 0.000000 3 C 2.977181 2.504484 0.000000 4 C 2.516480 1.583991 1.475723 0.000000 5 C 2.433776 2.861604 2.501164 3.232476 0.000000 6 C 1.371953 2.450716 2.925258 3.146329 1.396773 7 H 1.081442 2.194050 3.860172 3.199186 3.415117 8 H 3.447552 2.202236 2.175175 1.108371 4.097187 9 H 3.390760 3.919442 3.113152 4.117253 1.071628 10 H 2.122969 3.434584 3.771397 4.063675 2.146455 11 N 4.109852 3.418109 1.369953 2.459584 3.057849 12 H 4.691332 4.211190 2.063360 3.374272 3.132096 13 H 4.431046 3.464412 2.071927 2.663279 3.562402 14 H 2.171452 1.113856 2.782878 2.208629 2.759869 15 H 2.789096 2.720832 2.554460 3.168042 1.069401 16 H 2.733856 2.187791 2.148585 1.112597 3.890909 17 H 3.111756 3.126164 1.094689 2.231081 2.491961 18 Cl 2.710399 1.814424 4.048353 2.700806 4.641778 6 7 8 9 10 6 C 0.000000 7 H 2.145346 0.000000 8 H 4.157648 4.081357 0.000000 9 H 2.149898 4.284440 4.975228 0.000000 10 H 1.095238 2.457837 5.126322 2.465037 0.000000 11 N 3.919294 5.081343 2.630940 3.458549 4.802016 12 H 4.215456 5.692202 3.637530 3.212090 4.979235 13 H 4.420003 5.410776 2.468552 4.077854 5.404254 14 H 2.777231 3.032319 2.524372 3.797649 3.844161 15 H 2.166825 3.849675 3.796895 1.791038 3.081024 16 H 3.493297 3.082088 1.770800 4.716490 4.207310 17 H 2.774232 3.875154 3.100219 2.849848 3.346722 18 Cl 4.011786 2.754093 2.777150 5.705558 4.829123 11 12 13 14 15 11 N 0.000000 12 H 1.009196 0.000000 13 H 1.008585 1.700416 0.000000 14 H 3.286017 4.007501 3.102286 0.000000 15 H 2.744958 2.894777 2.965309 2.222605 0.000000 16 H 3.298087 4.148136 3.638556 3.101831 4.059283 17 H 2.126889 2.426565 3.024012 3.572918 2.952191 18 Cl 4.896107 5.802706 4.742178 2.371201 4.446212 16 17 18 16 H 0.000000 17 H 2.468076 0.000000 18 Cl 2.846177 4.689621 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3951158 1.1915912 0.8687279 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6725447127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000137 -0.000118 -0.000147 Rot= 1.000000 -0.000027 0.000010 0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790275821181E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.33D-02 Max=1.36D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.29D-03 Max=3.81D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.28D-04 Max=7.57D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=9.80D-05 Max=1.21D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.96D-05 Max=1.70D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.78D-06 Max=4.87D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.03D-06 Max=1.08D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 52 RMS=1.61D-07 Max=1.15D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 20 RMS=2.29D-08 Max=2.15D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=3.81D-09 Max=2.45D-08 NDo= 57 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 -0.000738072 0.001437271 0.000786192 2 6 -0.000454815 -0.002473019 0.000702759 3 6 0.003913936 0.014971514 -0.006213230 4 6 0.001172296 0.005914000 -0.002958863 5 6 -0.001772050 -0.017539984 0.006030401 6 6 -0.002374289 -0.001852929 0.001174922 7 1 -0.000363505 0.000244276 -0.000434354 8 1 0.000725204 0.000197491 -0.000001449 9 1 0.000029872 -0.002295770 0.001232691 10 1 0.000146366 0.000094900 -0.000569704 11 7 0.001205126 -0.000157310 0.000558448 12 1 0.000088607 -0.000252379 -0.000031899 13 1 -0.000091425 0.000977108 -0.000367352 14 1 -0.000291926 0.000318286 -0.000066260 15 1 -0.000439948 0.000593094 -0.000456227 16 1 0.000496957 0.000026846 -0.000113143 17 1 0.000246146 -0.000344815 0.000348367 18 17 -0.001498480 0.000141420 0.000378700 ------------------------------------------------------------------- Cartesian Forces: Max 0.017539984 RMS 0.003615278 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 = 0.000001638 at pt 69 Maximum DWI gradient std dev = 0.010830110 at pt 24 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 = 0.28268 NET REACTION COORDINATE UP TO THIS POINT = 1.69377 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380157 1.394985 0.337327 2 6 0 -0.634911 0.078059 -0.254820 3 6 0 1.547096 -0.851465 0.528049 4 6 0 0.081120 -1.062806 0.559868 5 6 0 1.904904 1.347341 -0.487203 6 6 0 0.863779 1.953347 0.232841 7 1 0 -1.167541 1.860354 0.914994 8 1 0 -0.236625 -2.044950 0.154764 9 1 0 2.908207 1.714109 -0.397583 10 1 0 1.083090 2.861091 0.803940 11 7 0 2.315163 -1.649965 -0.285519 12 1 0 3.294577 -1.436577 -0.400349 13 1 0 1.894526 -2.126265 -1.068611 14 1 0 -0.339899 0.000597 -1.326849 15 1 0 1.727486 0.807922 -1.394234 16 1 0 -0.309674 -1.029350 1.601150 17 1 0 2.032585 -0.313442 1.346956 18 17 0 -2.401374 -0.329000 -0.206773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466230 0.000000 3 C 2.966011 2.497610 0.000000 4 C 2.510586 1.574164 1.481473 0.000000 5 C 2.429737 2.848813 2.448164 3.198649 0.000000 6 C 1.367502 2.449610 2.901903 3.133158 1.403442 7 H 1.081777 2.197438 3.856546 3.198458 3.416029 8 H 3.447765 2.198535 2.178396 1.108908 4.062746 9 H 3.384563 3.905218 3.048210 4.076811 1.071993 10 H 2.123273 3.437698 3.751599 4.057152 2.152642 11 N 4.113929 3.419057 1.374562 2.459753 3.031968 12 H 4.697402 4.213808 2.063484 3.374615 3.112706 13 H 4.421544 3.452442 2.072474 2.659198 3.521943 14 H 2.171502 1.114576 2.779821 2.206305 2.749157 15 H 2.790180 2.722477 2.545835 3.166806 1.070119 16 H 2.734889 2.185580 2.151927 1.112703 3.861895 17 H 3.124004 3.136000 1.093516 2.233667 2.477628 18 Cl 2.711731 1.813394 4.050105 2.699813 4.629556 6 7 8 9 10 6 C 0.000000 7 H 2.144817 0.000000 8 H 4.147694 4.086068 0.000000 9 H 2.152756 4.284386 4.932097 0.000000 10 H 1.094647 2.465593 5.121749 2.467849 0.000000 11 N 3.919065 5.088497 2.619444 3.417784 4.801516 12 H 4.219158 5.701788 3.625970 3.174289 4.981058 13 H 4.404481 5.404080 2.458671 4.028189 5.388748 14 H 2.773933 3.028126 2.527865 3.788120 3.840259 15 H 2.169185 3.849848 3.794207 1.791254 3.076154 16 H 3.485074 3.091462 1.768845 4.677206 4.208428 17 H 2.783109 3.892658 3.093340 2.814444 3.357688 18 Cl 4.007941 2.752086 2.785916 5.692306 4.831119 11 12 13 14 15 11 N 0.000000 12 H 1.008946 0.000000 13 H 1.008480 1.697760 0.000000 14 H 3.295159 4.016626 3.095623 0.000000 15 H 2.759677 2.912277 2.956922 2.220449 0.000000 16 H 3.291574 4.142760 3.631715 3.104011 4.061763 17 H 2.128643 2.430459 3.023302 3.588388 2.977359 18 Cl 4.898660 5.805864 4.735787 2.369152 4.444113 16 17 18 16 H 0.000000 17 H 2.462380 0.000000 18 Cl 2.852067 4.698330 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4184292 1.1915081 0.8708919 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8785908222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000164 -0.000103 -0.000147 Rot= 1.000000 -0.000056 0.000003 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.764586251049E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.34D-02 Max=1.42D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.18D-03 Max=3.59D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.95D-04 Max=7.73D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=9.85D-05 Max=1.09D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.87D-05 Max=1.58D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.57D-06 Max=4.50D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=9.29D-07 Max=9.65D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 52 RMS=1.46D-07 Max=1.69D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 20 RMS=2.46D-08 Max=1.69D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=3.63D-09 Max=2.18D-08 NDo= 57 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 -0.001192934 0.002036203 0.000553945 2 6 -0.001055577 -0.002113045 0.000431807 3 6 0.004715937 0.017961582 -0.007403108 4 6 0.001864503 0.006515592 -0.002991731 5 6 -0.002469728 -0.021408402 0.007383844 6 6 -0.002688531 -0.002188502 0.001476124 7 1 -0.000413170 0.000312063 -0.000466108 8 1 0.000864073 0.000229989 -0.000016792 9 1 0.000005844 -0.002749130 0.001469783 10 1 0.000207873 0.000096836 -0.000659807 11 7 0.001785020 -0.000513046 0.000668865 12 1 0.000091689 -0.000099167 -0.000192416 13 1 -0.000074503 0.001214389 -0.000483139 14 1 -0.000321528 0.000336732 -0.000091591 15 1 -0.000469651 0.000727809 -0.000544029 16 1 0.000583130 0.000039805 -0.000112543 17 1 0.000292972 -0.000554105 0.000485078 18 17 -0.001725418 0.000154396 0.000491819 ------------------------------------------------------------------- Cartesian Forces: Max 0.021408402 RMS 0.004350344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001781 at pt 69 Maximum DWI gradient std dev = 0.008814638 at pt 24 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 = 0.28288 NET REACTION COORDINATE UP TO THIS POINT = 1.97666 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381659 1.397710 0.337880 2 6 0 -0.636383 0.075638 -0.254386 3 6 0 1.552917 -0.829044 0.518643 4 6 0 0.083572 -1.054814 0.556299 5 6 0 1.901691 1.320513 -0.477688 6 6 0 0.860342 1.950608 0.234713 7 1 0 -1.173667 1.865118 0.908315 8 1 0 -0.223857 -2.041951 0.154325 9 1 0 2.909202 1.673715 -0.375421 10 1 0 1.086432 2.862979 0.794432 11 7 0 2.317220 -1.650620 -0.284729 12 1 0 3.295889 -1.436940 -0.404016 13 1 0 1.893007 -2.108362 -1.076867 14 1 0 -0.344523 0.005421 -1.328425 15 1 0 1.720082 0.816965 -1.405419 16 1 0 -0.301156 -1.028810 1.599958 17 1 0 2.037830 -0.321510 1.356024 18 17 0 -2.402095 -0.328934 -0.206558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470897 0.000000 3 C 2.955281 2.491798 0.000000 4 C 2.505797 1.566355 1.487066 0.000000 5 C 2.425860 2.835736 2.394768 3.164944 0.000000 6 C 1.363417 2.448452 2.878670 3.120794 1.410299 7 H 1.082194 2.200633 3.852871 3.198526 3.416932 8 H 3.448168 2.195770 2.181926 1.109296 4.027849 9 H 3.378571 3.890973 2.983732 4.036974 1.072515 10 H 2.123851 3.440549 3.731581 4.051115 2.159198 11 N 4.118726 3.421207 1.380056 2.459979 3.006249 12 H 4.702128 4.215809 2.063684 3.374494 3.090755 13 H 4.412273 3.441532 2.073154 2.655419 3.480844 14 H 2.171732 1.115201 2.776378 2.204439 2.738376 15 H 2.791714 2.725320 2.537578 3.167027 1.071086 16 H 2.736297 2.184210 2.155629 1.112616 3.832554 17 H 3.137874 3.146833 1.092674 2.235267 2.465213 18 Cl 2.712909 1.812100 4.051932 2.699517 4.617008 6 7 8 9 10 6 C 0.000000 7 H 2.144351 0.000000 8 H 4.137932 4.090945 0.000000 9 H 2.155634 4.284207 4.889056 0.000000 10 H 1.093993 2.473205 5.117122 2.470909 0.000000 11 N 3.919331 5.096083 2.608253 3.377850 4.801250 12 H 4.220823 5.709880 3.614748 3.134728 4.980691 13 H 4.388835 5.397590 2.449767 3.978540 5.372760 14 H 2.771075 3.024725 2.530779 3.778644 3.836638 15 H 2.171251 3.850425 3.792770 1.791347 3.070346 16 H 3.477054 3.100721 1.766999 4.638120 4.209548 17 H 2.793982 3.910946 3.085324 2.781746 3.370684 18 Cl 4.004314 2.750608 2.794528 5.678820 4.833230 11 12 13 14 15 11 N 0.000000 12 H 1.008802 0.000000 13 H 1.008447 1.694583 0.000000 14 H 3.304036 4.023374 3.088350 0.000000 15 H 2.775157 2.926784 2.948794 2.219714 0.000000 16 H 3.285511 4.137779 3.625627 3.105953 4.065043 17 H 2.129944 2.434058 3.022047 3.603992 3.003773 18 Cl 4.901520 5.808071 4.729874 2.367273 4.443275 16 17 18 16 H 0.000000 17 H 2.455734 0.000000 18 Cl 2.857844 4.706873 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4412385 1.1913639 0.8729447 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0737071047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000176 -0.000078 -0.000155 Rot= 1.000000 -0.000075 0.000000 0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.733735473558E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.34D-02 Max=1.58D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.06D-03 Max=3.34D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.00D-04 Max=7.72D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.02D-04 Max=1.07D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.79D-05 Max=1.76D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.25D-06 Max=3.82D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=8.31D-07 Max=8.35D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 52 RMS=1.55D-07 Max=1.48D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 19 RMS=2.30D-08 Max=1.77D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.07D-08 NDo= 57 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 -0.001587464 0.002562022 0.000405195 2 6 -0.001533971 -0.001965341 0.000295202 3 6 0.005567641 0.021556108 -0.008888734 4 6 0.002465916 0.007280586 -0.003154370 5 6 -0.003240091 -0.025782045 0.008967579 6 6 -0.003038154 -0.002480552 0.001772608 7 1 -0.000471245 0.000382560 -0.000526355 8 1 0.001020024 0.000267175 -0.000026069 9 1 -0.000026547 -0.003209347 0.001719639 10 1 0.000265938 0.000121951 -0.000798327 11 7 0.002321474 -0.000949808 0.000822871 12 1 0.000082900 0.000051238 -0.000354305 13 1 -0.000052866 0.001481791 -0.000612148 14 1 -0.000356802 0.000360530 -0.000107163 15 1 -0.000471902 0.000896493 -0.000631430 16 1 0.000682151 0.000048929 -0.000119108 17 1 0.000318111 -0.000798030 0.000629322 18 17 -0.001945114 0.000175739 0.000605595 ------------------------------------------------------------------- Cartesian Forces: Max 0.025782045 RMS 0.005210965 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 = 0.000001515 at pt 69 Maximum DWI gradient std dev = 0.007382013 at pt 12 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 = 0.28293 NET REACTION COORDINATE UP TO THIS POINT = 2.25959 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383281 1.400471 0.338227 2 6 0 -0.638064 0.073713 -0.254127 3 6 0 1.558646 -0.806462 0.509172 4 6 0 0.086208 -1.047342 0.553120 5 6 0 1.898226 1.293513 -0.468053 6 6 0 0.857110 1.948041 0.236571 7 1 0 -1.179507 1.869958 0.901918 8 1 0 -0.211241 -2.038946 0.153883 9 1 0 2.909439 1.634407 -0.353911 10 1 0 1.089903 2.864960 0.784589 11 7 0 2.319376 -1.651562 -0.283931 12 1 0 3.296789 -1.435523 -0.408969 13 1 0 1.892053 -2.090107 -1.085293 14 1 0 -0.348834 0.009743 -1.329851 15 1 0 1.714063 0.826782 -1.415734 16 1 0 -0.292777 -1.028258 1.598796 17 1 0 2.042427 -0.331222 1.365370 18 17 0 -2.402774 -0.328871 -0.206340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475156 0.000000 3 C 2.944632 2.486537 0.000000 4 C 2.501677 1.559802 1.492658 0.000000 5 C 2.422148 2.822489 2.340978 3.131422 0.000000 6 C 1.359683 2.447333 2.855477 3.109150 1.417330 7 H 1.082655 2.203655 3.849020 3.199114 3.417828 8 H 3.448648 2.193622 2.185806 1.109569 3.992735 9 H 3.372800 3.876919 2.920170 3.998139 1.073214 10 H 2.124673 3.443234 3.711457 4.045626 2.166089 11 N 4.123875 3.424020 1.386332 2.460239 2.980727 12 H 4.705750 4.217208 2.063939 3.374038 3.067101 13 H 4.403145 3.431391 2.073939 2.651949 3.439463 14 H 2.172048 1.115764 2.772485 2.202787 2.727643 15 H 2.793627 2.729276 2.529210 3.168381 1.072313 16 H 2.737873 2.183320 2.159685 1.112399 3.803022 17 H 3.152435 3.157812 1.092233 2.235927 2.453976 18 Cl 2.713951 1.810679 4.053750 2.699631 4.604261 6 7 8 9 10 6 C 0.000000 7 H 2.143967 0.000000 8 H 4.128471 4.095927 0.000000 9 H 2.158492 4.283931 4.846650 0.000000 10 H 1.093277 2.480729 5.112637 2.474096 0.000000 11 N 3.919985 5.103873 2.597262 3.339261 4.801282 12 H 4.221050 5.716805 3.603776 3.094761 4.978864 13 H 4.373222 5.391252 2.441726 3.929630 5.356546 14 H 2.768570 3.021789 2.533284 3.769394 3.833155 15 H 2.172949 3.851296 3.792478 1.791271 3.063522 16 H 3.469330 3.109917 1.765194 4.599677 4.210924 17 H 2.806101 3.929483 3.076205 2.751606 3.385290 18 Cl 4.000918 2.749448 2.803022 5.665319 4.835420 11 12 13 14 15 11 N 0.000000 12 H 1.008784 0.000000 13 H 1.008517 1.690910 0.000000 14 H 3.312586 4.028323 3.080706 0.000000 15 H 2.790979 2.938813 2.940936 2.220467 0.000000 16 H 3.279712 4.133034 3.620130 3.107662 4.068903 17 H 2.130773 2.437455 3.020271 3.619199 3.030402 18 Cl 4.904511 5.809540 4.724410 2.365504 4.443705 16 17 18 16 H 0.000000 17 H 2.448167 0.000000 18 Cl 2.863519 4.714879 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636572 1.1912215 0.8749139 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2623835861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000183 -0.000053 -0.000166 Rot= 1.000000 -0.000086 -0.000002 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697081528290E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.35D-02 Max=1.45D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.08D-03 Max=3.07D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.01D-04 Max=7.55D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.03D-04 Max=1.10D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.74D-05 Max=1.74D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.87D-06 Max=2.97D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=9.08D-07 Max=7.85D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 52 RMS=1.48D-07 Max=1.15D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 17 RMS=2.11D-08 Max=1.79D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=3.32D-08 NDo= 57 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 -0.001962080 0.003014113 0.000307892 2 6 -0.001977063 -0.001884525 0.000222647 3 6 0.006444384 0.025597480 -0.010614012 4 6 0.003064060 0.008090558 -0.003373771 5 6 -0.004085198 -0.030537412 0.010781175 6 6 -0.003355513 -0.002760970 0.002038984 7 1 -0.000531283 0.000455904 -0.000601501 8 1 0.001189543 0.000306042 -0.000032616 9 1 -0.000071350 -0.003658684 0.001969452 10 1 0.000324899 0.000160127 -0.000974911 11 7 0.002797302 -0.001407735 0.001001249 12 1 0.000067340 0.000197749 -0.000517465 13 1 -0.000024464 0.001759815 -0.000742475 14 1 -0.000394376 0.000383063 -0.000117514 15 1 -0.000440180 0.001068797 -0.000690947 16 1 0.000791410 0.000057056 -0.000129574 17 1 0.000321977 -0.001040422 0.000754087 18 17 -0.002159408 0.000199044 0.000719300 ------------------------------------------------------------------- Cartesian Forces: Max 0.030537412 RMS 0.006161281 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 = 0.000000994 at pt 70 Maximum DWI gradient std dev = 0.006241151 at pt 12 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 = 0.28294 NET REACTION COORDINATE UP TO THIS POINT = 2.54253 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384975 1.403172 0.338452 2 6 0 -0.639868 0.072141 -0.253953 3 6 0 1.564268 -0.783679 0.499574 4 6 0 0.088968 -1.040296 0.550214 5 6 0 1.894548 1.266378 -0.458236 6 6 0 0.854110 1.945613 0.238367 7 1 0 -1.185093 1.874843 0.895675 8 1 0 -0.198743 -2.035959 0.153460 9 1 0 2.908990 1.596457 -0.333144 10 1 0 1.093465 2.867062 0.774280 11 7 0 2.321532 -1.652687 -0.283129 12 1 0 3.297364 -1.432909 -0.414788 13 1 0 1.891592 -2.071761 -1.093700 14 1 0 -0.352894 0.013638 -1.331130 15 1 0 1.709454 0.836955 -1.424874 16 1 0 -0.284487 -1.027693 1.597646 17 1 0 2.046286 -0.341864 1.374472 18 17 0 -2.403414 -0.328812 -0.206120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479040 0.000000 3 C 2.933910 2.481622 0.000000 4 C 2.498000 1.554157 1.498308 0.000000 5 C 2.418605 2.809128 2.286749 3.098038 0.000000 6 C 1.356315 2.446272 2.832241 3.098119 1.424474 7 H 1.083125 2.206502 3.844948 3.200095 3.418697 8 H 3.449134 2.191953 2.190024 1.109746 3.957457 9 H 3.367285 3.863186 2.857752 3.960469 1.074101 10 H 2.125724 3.445764 3.691210 4.040627 2.173250 11 N 4.129143 3.427211 1.393287 2.460453 2.955321 12 H 4.708540 4.218156 2.064262 3.373304 3.042357 13 H 4.394198 3.421955 2.074805 2.648741 3.398087 14 H 2.172405 1.116282 2.768159 2.201244 2.717039 15 H 2.795810 2.734101 2.520127 3.170335 1.073803 16 H 2.739484 2.182739 2.164071 1.112089 3.773276 17 H 3.166942 3.168374 1.092241 2.235689 2.443008 18 Cl 2.714853 1.809184 4.055541 2.700041 4.591370 6 7 8 9 10 6 C 0.000000 7 H 2.143691 0.000000 8 H 4.119299 4.100993 0.000000 9 H 2.161266 4.283575 4.805125 0.000000 10 H 1.092502 2.488184 5.108310 2.477288 0.000000 11 N 3.920848 5.111699 2.586367 3.302203 4.801499 12 H 4.220250 5.722845 3.592956 3.055251 4.976023 13 H 4.357759 5.385099 2.434376 3.881928 5.340255 14 H 2.766353 3.019156 2.535471 3.760477 3.829718 15 H 2.174191 3.852345 3.792887 1.790978 3.055659 16 H 3.461877 3.119066 1.763413 4.562063 4.212577 17 H 2.818611 3.947765 3.066103 2.723472 3.400780 18 Cl 3.997755 2.748519 2.811445 5.651941 4.837661 11 12 13 14 15 11 N 0.000000 12 H 1.008902 0.000000 13 H 1.008711 1.686786 0.000000 14 H 3.320769 4.031943 3.072943 0.000000 15 H 2.806518 2.948562 2.933169 2.222593 0.000000 16 H 3.274030 4.128408 3.615072 3.109145 4.072880 17 H 2.131117 2.440703 3.018004 3.633557 3.056045 18 Cl 4.907514 5.810460 4.719401 2.363800 4.445229 16 17 18 16 H 0.000000 17 H 2.439811 0.000000 18 Cl 2.869122 4.722106 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858381 1.1911132 0.8768202 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4485726463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000190 -0.000030 -0.000176 Rot= 1.000000 -0.000091 -0.000002 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654259630216E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.35D-02 Max=1.62D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.07D-03 Max=2.79D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.89D-04 Max=7.23D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.02D-04 Max=1.05D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.76D-05 Max=1.61D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.76D-06 Max=2.42D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=9.05D-07 Max=7.20D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 48 RMS=1.37D-07 Max=8.74D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 17 RMS=1.92D-08 Max=1.68D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.93D-08 NDo= 57 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 -0.002342101 0.003391531 0.000235613 2 6 -0.002418006 -0.001793058 0.000184017 3 6 0.007313181 0.029852316 -0.012493908 4 6 0.003694245 0.008886756 -0.003619120 5 6 -0.004989988 -0.035483088 0.012791329 6 6 -0.003581721 -0.003069125 0.002253620 7 1 -0.000588698 0.000532112 -0.000685165 8 1 0.001366312 0.000346180 -0.000038201 9 1 -0.000128883 -0.004070689 0.002202916 10 1 0.000388533 0.000199872 -0.001176523 11 7 0.003192247 -0.001795366 0.001175540 12 1 0.000049809 0.000331147 -0.000673751 13 1 0.000011501 0.002023046 -0.000860140 14 1 -0.000433449 0.000401680 -0.000124215 15 1 -0.000373591 0.001210225 -0.000698954 16 1 0.000908386 0.000067640 -0.000142729 17 1 0.000305909 -0.001246246 0.000835313 18 17 -0.002373685 0.000215066 0.000834357 ------------------------------------------------------------------- Cartesian Forces: Max 0.035483088 RMS 0.007156738 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 = 0.000000438 at pt 24 Maximum DWI gradient std dev = 0.005310182 at pt 24 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 2.82548 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386733 1.405770 0.338597 2 6 0 -0.641764 0.070858 -0.253825 3 6 0 1.569790 -0.760707 0.489817 4 6 0 0.091846 -1.033595 0.547501 5 6 0 1.890677 1.239109 -0.448171 6 6 0 0.851375 1.943256 0.240069 7 1 0 -1.190448 1.879784 0.889491 8 1 0 -0.186314 -2.032981 0.153050 9 1 0 2.907938 1.559999 -0.313166 10 1 0 1.097146 2.869211 0.763478 11 7 0 2.323630 -1.653874 -0.282334 12 1 0 3.297708 -1.429572 -0.421141 13 1 0 1.891567 -2.053598 -1.101908 14 1 0 -0.356777 0.017172 -1.332279 15 1 0 1.706193 0.846979 -1.432557 16 1 0 -0.276220 -1.027084 1.596493 17 1 0 2.049411 -0.352755 1.382882 18 17 0 -2.404027 -0.328758 -0.205900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482564 0.000000 3 C 2.923093 2.476989 0.000000 4 C 2.494630 1.549233 1.504032 0.000000 5 C 2.415239 2.795683 2.232052 3.064692 0.000000 6 C 1.353332 2.445254 2.808898 3.087562 1.431658 7 H 1.083573 2.209171 3.840683 3.201408 3.419523 8 H 3.449581 2.190690 2.194538 1.109837 3.921981 9 H 3.362058 3.849863 2.796622 3.924009 1.075182 10 H 2.126988 3.448115 3.670775 4.035984 2.180600 11 N 4.134374 3.430609 1.400799 2.460535 2.929898 12 H 4.710783 4.218854 2.064685 3.372331 3.017006 13 H 4.385537 3.413257 2.075739 2.645742 3.356977 14 H 2.172770 1.116764 2.763474 2.199760 2.706627 15 H 2.798138 2.739467 2.509737 3.172271 1.075554 16 H 2.741039 2.182378 2.168743 1.111711 3.743224 17 H 3.180839 3.178157 1.092715 2.234606 2.431457 18 Cl 2.715611 1.807640 4.057318 2.700702 4.578361 6 7 8 9 10 6 C 0.000000 7 H 2.143553 0.000000 8 H 4.110332 4.106137 0.000000 9 H 2.163887 4.283155 4.764584 0.000000 10 H 1.091675 2.495583 5.104056 2.480356 0.000000 11 N 3.921706 5.119439 2.575481 3.266702 4.801696 12 H 4.218733 5.728275 3.582207 3.016805 4.972457 13 H 4.342550 5.379218 2.427536 3.835780 5.323985 14 H 2.764364 3.016719 2.537397 3.751969 3.826254 15 H 2.174906 3.853456 3.793403 1.790426 3.046791 16 H 3.454602 3.128186 1.761659 4.525335 4.214400 17 H 2.830720 3.965394 3.055179 2.696715 3.416362 18 Cl 3.994819 2.747784 2.819836 5.638784 4.839930 11 12 13 14 15 11 N 0.000000 12 H 1.009161 0.000000 13 H 1.009039 1.682286 0.000000 14 H 3.328567 4.034663 3.065324 0.000000 15 H 2.821082 2.956107 2.925242 2.225867 0.000000 16 H 3.268345 4.123810 3.610319 3.110412 4.076423 17 H 2.130974 2.443825 3.015288 3.646736 3.079587 18 Cl 4.910450 5.811016 4.714874 2.362124 4.447579 16 17 18 16 H 0.000000 17 H 2.430825 0.000000 18 Cl 2.874690 4.728416 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5079537 1.1910545 0.8786804 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6358676792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000199 -0.000013 -0.000185 Rot= 1.000000 -0.000090 -0.000002 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.605231661899E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.35D-02 Max=1.54D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.03D-03 Max=2.52D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.64D-04 Max=6.75D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=9.81D-05 Max=9.59D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.72D-05 Max=1.44D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.69D-06 Max=2.37D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=8.56D-07 Max=6.28D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 51 RMS=1.26D-07 Max=7.65D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 10 RMS=1.72D-08 Max=1.53D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=2.35D-08 NDo= 57 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 -0.002739835 0.003696990 0.000166791 2 6 -0.002865826 -0.001648813 0.000164763 3 6 0.008135583 0.034045770 -0.014424097 4 6 0.004366144 0.009637123 -0.003876789 5 6 -0.005922452 -0.040384870 0.014935701 6 6 -0.003673744 -0.003447025 0.002400551 7 1 -0.000640245 0.000611067 -0.000774202 8 1 0.001542612 0.000387901 -0.000044195 9 1 -0.000196505 -0.004417176 0.002403676 10 1 0.000459645 0.000229572 -0.001388572 11 7 0.003486306 -0.002009233 0.001314683 12 1 0.000035375 0.000437739 -0.000810376 13 1 0.000054281 0.002245269 -0.000952042 14 1 -0.000474004 0.000415816 -0.000128242 15 1 -0.000276984 0.001287403 -0.000639438 16 1 0.001030142 0.000084018 -0.000157828 17 1 0.000273528 -0.001386130 0.000856378 18 17 -0.002594020 0.000214578 0.000953238 ------------------------------------------------------------------- Cartesian Forces: Max 0.040384870 RMS 0.008145587 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 = 0.000001206 at pt 26 Maximum DWI gradient std dev = 0.004536845 at pt 24 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 3.10844 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388566 1.408258 0.338678 2 6 0 -0.643747 0.069835 -0.253720 3 6 0 1.575224 -0.737590 0.479886 4 6 0 0.094859 -1.027159 0.544916 5 6 0 1.886627 1.211693 -0.437797 6 6 0 0.848930 1.940882 0.241657 7 1 0 -1.195597 1.884813 0.883284 8 1 0 -0.173905 -2.029985 0.152640 9 1 0 2.906360 1.525110 -0.293997 10 1 0 1.101005 2.871288 0.752211 11 7 0 2.325632 -1.654990 -0.281570 12 1 0 3.297923 -1.425912 -0.427743 13 1 0 1.891929 -2.035880 -1.109763 14 1 0 -0.360556 0.020413 -1.333318 15 1 0 1.704165 0.856332 -1.438567 16 1 0 -0.267902 -1.026382 1.595324 17 1 0 2.051862 -0.363314 1.390267 18 17 0 -2.404624 -0.328713 -0.205676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485742 0.000000 3 C 2.912229 2.472639 0.000000 4 C 2.491484 1.544912 1.509822 0.000000 5 C 2.412065 2.782178 2.176882 3.031273 0.000000 6 C 1.350740 2.444238 2.785403 3.077314 1.438816 7 H 1.083974 2.211666 3.836298 3.203023 3.420300 8 H 3.449957 2.189777 2.199279 1.109853 3.886243 9 H 3.357152 3.837018 2.736901 3.888752 1.076459 10 H 2.128447 3.450245 3.650074 4.031524 2.188053 11 N 4.139453 3.434095 1.408741 2.460407 2.904307 12 H 4.712761 4.219514 2.065252 3.371155 2.991457 13 H 4.377297 3.405362 2.076739 2.642904 3.316367 14 H 2.173125 1.117216 2.758536 2.198311 2.696467 15 H 2.800490 2.745019 2.497533 3.173579 1.077549 16 H 2.742479 2.182181 2.173641 1.111284 3.712756 17 H 3.193743 3.186944 1.093645 2.232749 2.418629 18 Cl 2.716225 1.806056 4.059109 2.701598 4.565257 6 7 8 9 10 6 C 0.000000 7 H 2.143577 0.000000 8 H 4.101451 4.111368 0.000000 9 H 2.166290 4.282690 4.725062 0.000000 10 H 1.090807 2.502937 5.099740 2.483154 0.000000 11 N 3.922335 5.127002 2.564536 3.232713 4.801625 12 H 4.216748 5.733360 3.571461 2.979889 4.968366 13 H 4.327681 5.373722 2.421025 3.791463 5.307805 14 H 2.762536 3.014400 2.539102 3.743934 3.822705 15 H 2.175047 3.854527 3.793403 1.789575 3.036997 16 H 3.447374 3.137305 1.759941 4.489497 4.216228 17 H 2.841772 3.982097 3.043608 2.670778 3.431310 18 Cl 3.992090 2.747231 2.828220 5.625923 4.842209 11 12 13 14 15 11 N 0.000000 12 H 1.009550 0.000000 13 H 1.009495 1.677507 0.000000 14 H 3.335979 4.036878 3.058104 0.000000 15 H 2.834008 2.961497 2.916891 2.230002 0.000000 16 H 3.262560 4.119166 3.605752 3.111480 4.078989 17 H 2.130356 2.446823 3.012176 3.658540 3.100117 18 Cl 4.913257 5.811385 4.710855 2.360441 4.450449 16 17 18 16 H 0.000000 17 H 2.421365 0.000000 18 Cl 2.880265 4.733761 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5301787 1.1910506 0.8805083 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8274782920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000209 -0.000001 -0.000191 Rot= 1.000000 -0.000085 -0.000002 0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.550300977214E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.34D-02 Max=1.39D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.96D-03 Max=2.25D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.31D-04 Max=6.16D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=9.21D-05 Max=8.33D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.64D-05 Max=1.30D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.48D-06 Max=2.23D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=7.79D-07 Max=5.20D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 49 RMS=1.14D-07 Max=7.87D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.29D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.78D-08 NDo= 57 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 -0.003155916 0.003939238 0.000084078 2 6 -0.003317989 -0.001432875 0.000156411 3 6 0.008871622 0.037897549 -0.016290553 4 6 0.005073295 0.010323114 -0.004139399 5 6 -0.006835093 -0.044994206 0.017127519 6 6 -0.003611568 -0.003931235 0.002472635 7 1 -0.000683752 0.000692418 -0.000866753 8 1 0.001710364 0.000431575 -0.000051889 9 1 -0.000269361 -0.004673309 0.002557840 10 1 0.000539692 0.000239230 -0.001596333 11 7 0.003665790 -0.001958488 0.001391184 12 1 0.000029021 0.000504447 -0.000914083 13 1 0.000101679 0.002404363 -0.001008627 14 1 -0.000516115 0.000426157 -0.000130481 15 1 -0.000159789 0.001274840 -0.000507815 16 1 0.001153223 0.000108740 -0.000174207 17 1 0.000230680 -0.001441558 0.000811686 18 17 -0.002825783 0.000190000 0.001078788 ------------------------------------------------------------------- Cartesian Forces: Max 0.044994206 RMS 0.009074259 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 = 0.000001928 at pt 27 Maximum DWI gradient std dev = 0.003880533 at pt 24 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 3.39139 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390491 1.410648 0.338695 2 6 0 -0.645820 0.069054 -0.253628 3 6 0 1.580582 -0.714393 0.469783 4 6 0 0.098028 -1.020914 0.542407 5 6 0 1.882415 1.184115 -0.427067 6 6 0 0.846790 1.938401 0.243125 7 1 0 -1.200569 1.889979 0.876971 8 1 0 -0.161469 -2.026931 0.152208 9 1 0 2.904334 1.491842 -0.275650 10 1 0 1.105112 2.873157 0.740526 11 7 0 2.327518 -1.655910 -0.280857 12 1 0 3.298107 -1.422264 -0.434349 13 1 0 1.892631 -2.018840 -1.117145 14 1 0 -0.364299 0.023427 -1.334271 15 1 0 1.703221 0.864539 -1.442768 16 1 0 -0.259461 -1.025534 1.594127 17 1 0 2.053731 -0.373090 1.396422 18 17 0 -2.405216 -0.328680 -0.205446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488594 0.000000 3 C 2.901398 2.468599 0.000000 4 C 2.488502 1.541107 1.515650 0.000000 5 C 2.409110 2.768648 2.121268 2.997677 0.000000 6 C 1.348526 2.443175 2.761727 3.067206 1.445899 7 H 1.084309 2.213993 3.831887 3.204931 3.421045 8 H 3.450243 2.189167 2.204167 1.109804 3.850174 9 H 3.352594 3.824709 2.678705 3.854674 1.077934 10 H 2.130077 3.452114 3.629034 4.027065 2.195526 11 N 4.144296 3.437584 1.416978 2.460002 2.878408 12 H 4.714737 4.220338 2.066018 3.369813 2.966050 13 H 4.369611 3.398337 2.077811 2.640183 3.276467 14 H 2.173450 1.117643 2.753462 2.196887 2.686623 15 H 2.802762 2.750426 2.483127 3.173719 1.079763 16 H 2.743768 2.182108 2.178696 1.110826 3.681767 17 H 3.205422 3.194641 1.094996 2.230200 2.404028 18 Cl 2.716702 1.804436 4.060948 2.702722 4.552082 6 7 8 9 10 6 C 0.000000 7 H 2.143778 0.000000 8 H 4.092518 4.116697 0.000000 9 H 2.168417 4.282205 4.686574 0.000000 10 H 1.089911 2.510262 5.095214 2.485527 0.000000 11 N 3.922522 5.134324 2.553480 3.200169 4.801035 12 H 4.214498 5.738345 3.560665 2.944869 4.963890 13 H 4.313220 5.368729 2.414674 3.749206 5.291763 14 H 2.760804 3.012135 2.540615 3.736427 3.819020 15 H 2.174601 3.855478 3.792310 1.788392 3.026393 16 H 3.440045 3.146461 1.758274 4.454531 4.217877 17 H 2.851279 3.997722 3.031562 2.645245 3.445025 18 Cl 3.989538 2.746862 2.836614 5.613426 4.844484 11 12 13 14 15 11 N 0.000000 12 H 1.010046 0.000000 13 H 1.010061 1.672566 0.000000 14 H 3.343012 4.038948 3.051513 0.000000 15 H 2.844722 2.964800 2.907882 2.234699 0.000000 16 H 3.256593 4.114414 3.601271 3.112367 4.080101 17 H 2.129283 2.449685 3.008731 3.668894 3.116983 18 Cl 4.915893 5.811732 4.707369 2.358722 4.453537 16 17 18 16 H 0.000000 17 H 2.411561 0.000000 18 Cl 2.885886 4.738161 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5526759 1.1910997 0.8823149 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0261355744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000222 0.000005 -0.000195 Rot= 1.000000 -0.000075 -0.000001 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.490089296533E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.32D-02 Max=1.52D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.88D-03 Max=2.00D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=3.93D-04 Max=5.44D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=8.47D-05 Max=6.92D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.53D-05 Max=1.13D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.18D-06 Max=2.03D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=6.88D-07 Max=3.99D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 47 RMS=1.01D-07 Max=8.14D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 3 RMS=1.39D-08 Max=1.03D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=1.24D-08 NDo= 57 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 -0.003581679 0.004131750 -0.000025871 2 6 -0.003766219 -0.001142982 0.000153054 3 6 0.009483606 0.041150523 -0.017977007 4 6 0.005797370 0.010932935 -0.004400762 5 6 -0.007669277 -0.049070564 0.019260419 6 6 -0.003399425 -0.004544267 0.002472738 7 1 -0.000717911 0.000775492 -0.000961263 8 1 0.001861738 0.000477177 -0.000062437 9 1 -0.000341276 -0.004820933 0.002655558 10 1 0.000628520 0.000221832 -0.001786506 11 7 0.003727900 -0.001586154 0.001386087 12 1 0.000034516 0.000523176 -0.000974631 13 1 0.000150526 0.002486244 -0.001025654 14 1 -0.000559537 0.000433972 -0.000131763 15 1 -0.000033794 0.001160618 -0.000311935 16 1 0.001273661 0.000143136 -0.000191205 17 1 0.000184288 -0.001408094 0.000707353 18 17 -0.003073007 0.000136138 0.001213825 ------------------------------------------------------------------- Cartesian Forces: Max 0.049070564 RMS 0.009892117 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 = 0.000002562 at pt 28 Maximum DWI gradient std dev = 0.003314639 at pt 24 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 3.67434 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392523 1.412964 0.338641 2 6 0 -0.647994 0.068508 -0.253544 3 6 0 1.585874 -0.691197 0.459524 4 6 0 0.101377 -1.014786 0.539929 5 6 0 1.878065 1.156371 -0.415948 6 6 0 0.844958 1.935719 0.244474 7 1 0 -1.205392 1.895338 0.870472 8 1 0 -0.148968 -2.023776 0.151730 9 1 0 2.901937 1.460239 -0.258133 10 1 0 1.109539 2.874684 0.728479 11 7 0 2.329277 -1.656518 -0.280218 12 1 0 3.298356 -1.418900 -0.440747 13 1 0 1.893629 -2.002668 -1.123970 14 1 0 -0.368072 0.026278 -1.335162 15 1 0 1.703203 0.871207 -1.445114 16 1 0 -0.250832 -1.024487 1.592892 17 1 0 2.055129 -0.381772 1.401257 18 17 0 -2.405816 -0.328662 -0.205205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491144 0.000000 3 C 2.890703 2.464910 0.000000 4 C 2.485644 1.537753 1.521482 0.000000 5 C 2.406411 2.755140 2.065269 2.963823 0.000000 6 C 1.346662 2.442008 2.737862 3.057071 1.452877 7 H 1.084567 2.216171 3.827559 3.207137 3.421792 8 H 3.450426 2.188819 2.209113 1.109699 3.813720 9 H 3.348408 3.812997 2.622161 3.821752 1.079608 10 H 2.131851 3.453681 3.607595 4.022427 2.202940 11 N 4.148843 3.441012 1.425381 2.459268 2.852080 12 H 4.716936 4.221505 2.067035 3.368339 2.941065 13 H 4.362598 3.392235 2.078971 2.637544 3.237447 14 H 2.173732 1.118050 2.748376 2.195487 2.677162 15 H 2.804879 2.755411 2.466276 3.172257 1.082164 16 H 2.744884 2.182132 2.183825 1.110349 3.650175 17 H 3.215778 3.201248 1.096725 2.227047 2.387356 18 Cl 2.717054 1.802781 4.062867 2.704073 4.538874 6 7 8 9 10 6 C 0.000000 7 H 2.144164 0.000000 8 H 4.083392 4.122145 0.000000 9 H 2.170221 4.281730 4.649126 0.000000 10 H 1.089000 2.517575 5.090324 2.487318 0.000000 11 N 3.922074 5.141367 2.542274 3.169006 4.799690 12 H 4.212144 5.743450 3.549781 2.912033 4.959121 13 H 4.299214 5.364344 2.408332 3.709189 5.275882 14 H 2.759103 3.009869 2.541963 3.729503 3.815149 15 H 2.173586 3.856256 3.789641 1.786854 3.015106 16 H 3.432463 3.155702 1.756674 4.420419 4.219165 17 H 2.858920 4.012226 3.019196 2.619859 3.457062 18 Cl 3.987125 2.746685 2.845027 5.601358 4.846743 11 12 13 14 15 11 N 0.000000 12 H 1.010616 0.000000 13 H 1.010706 1.667584 0.000000 14 H 3.349686 4.041189 3.045737 0.000000 15 H 2.852778 2.966118 2.898026 2.239681 0.000000 16 H 3.250379 4.109499 3.596789 3.113093 4.079385 17 H 2.127791 2.452392 3.005022 3.677825 3.129798 18 Cl 4.918326 5.812201 4.704429 2.356944 4.456579 16 17 18 16 H 0.000000 17 H 2.401512 0.000000 18 Cl 2.891589 4.741685 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5755875 1.1911943 0.8841080 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2340121248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000238 0.000006 -0.000197 Rot= 1.000000 -0.000061 0.000000 0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.425493944802E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.30D-02 Max=1.47D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.78D-03 Max=1.75D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=3.52D-04 Max=4.62D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=7.65D-05 Max=7.36D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.40D-05 Max=1.02D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.83D-06 Max=1.80D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=5.92D-07 Max=3.26D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 48 RMS=8.89D-08 Max=7.69D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=7.87D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=9.75D-09 NDo= 57 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 -0.004002617 0.004289069 -0.000172681 2 6 -0.004199470 -0.000787725 0.000150086 3 6 0.009938776 0.043583286 -0.019367900 4 6 0.006510939 0.011456546 -0.004653493 5 6 -0.008361548 -0.052389988 0.021212520 6 6 -0.003060523 -0.005289303 0.002411863 7 1 -0.000741995 0.000859296 -0.001056085 8 1 0.001989563 0.000524274 -0.000076713 9 1 -0.000405746 -0.004850218 0.002691580 10 1 0.000724286 0.000174040 -0.001948157 11 7 0.003682011 -0.000880914 0.001291300 12 1 0.000053633 0.000493178 -0.000986944 13 1 0.000197485 0.002486894 -0.001004443 14 1 -0.000603507 0.000440557 -0.000132732 15 1 0.000089355 0.000948669 -0.000069925 16 1 0.001386817 0.000187326 -0.000208109 17 1 0.000140792 -0.001295207 0.000558881 18 17 -0.003338250 0.000050220 0.001360951 ------------------------------------------------------------------- Cartesian Forces: Max 0.052389988 RMS 0.010553269 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 = 0.000003122 at pt 28 Maximum DWI gradient std dev = 0.002825858 at pt 24 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 3.95729 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394677 1.415241 0.338502 2 6 0 -0.650282 0.068191 -0.253467 3 6 0 1.591106 -0.668092 0.449137 4 6 0 0.104927 -1.008708 0.537445 5 6 0 1.873611 1.128466 -0.404426 6 6 0 0.843425 1.932749 0.245711 7 1 0 -1.210100 1.900958 0.863701 8 1 0 -0.136368 -2.020475 0.151177 9 1 0 2.899245 1.430333 -0.241446 10 1 0 1.114357 2.875746 0.716116 11 7 0 2.330908 -1.656715 -0.279675 12 1 0 3.298751 -1.416019 -0.446766 13 1 0 1.894882 -1.987492 -1.130197 14 1 0 -0.371934 0.029030 -1.336011 15 1 0 1.703951 0.876047 -1.445638 16 1 0 -0.241953 -1.023186 1.591608 17 1 0 2.056167 -0.389180 1.404783 18 17 0 -2.406436 -0.328663 -0.204949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493421 0.000000 3 C 2.880252 2.461623 0.000000 4 C 2.482883 1.534794 1.527268 0.000000 5 C 2.404019 2.741716 2.008980 2.929655 0.000000 6 C 1.345110 2.440680 2.713813 3.046745 1.459736 7 H 1.084745 2.218219 3.823433 3.209657 3.422596 8 H 3.450501 2.188691 2.214021 1.109549 3.776842 9 H 3.344620 3.801936 2.567396 3.789961 1.081486 10 H 2.133742 3.454912 3.585716 4.017445 2.210219 11 N 4.153055 3.444340 1.433823 2.458168 2.825229 12 H 4.719542 4.223163 2.068354 3.366762 2.916714 13 H 4.356345 3.387086 2.080239 2.634955 3.199436 14 H 2.173957 1.118442 2.743403 2.194114 2.668161 15 H 2.806799 2.759768 2.446890 3.168879 1.084722 16 H 2.745820 2.182232 2.188935 1.109862 3.617923 17 H 3.224830 3.206844 1.098786 2.223382 2.368505 18 Cl 2.717299 1.801090 4.064897 2.705652 4.525684 6 7 8 9 10 6 C 0.000000 7 H 2.144736 0.000000 8 H 4.073930 4.127739 0.000000 9 H 2.171666 4.281303 4.612719 0.000000 10 H 1.088085 2.524896 5.084924 2.488366 0.000000 11 N 3.920827 5.148115 2.530890 3.139162 4.797374 12 H 4.209797 5.748860 3.538778 2.881576 4.954101 13 H 4.285670 5.360652 2.401871 3.671533 5.260150 14 H 2.757370 3.007553 2.543165 3.723216 3.811047 15 H 2.172046 3.856836 3.785027 1.784948 3.003264 16 H 3.424476 3.165087 1.755156 4.387137 4.219922 17 H 2.864532 4.025668 3.006636 2.594510 3.467134 18 Cl 3.984806 2.746715 2.853465 5.589781 4.848978 11 12 13 14 15 11 N 0.000000 12 H 1.011224 0.000000 13 H 1.011395 1.662680 0.000000 14 H 3.356030 4.043866 3.040917 0.000000 15 H 2.857871 2.965585 2.887180 2.244717 0.000000 16 H 3.243867 4.104372 3.592238 3.113681 4.076578 17 H 2.125917 2.454923 3.001122 3.685448 3.138431 18 Cl 4.920542 5.812915 4.702036 2.355090 4.459363 16 17 18 16 H 0.000000 17 H 2.391280 0.000000 18 Cl 2.897407 4.744442 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5990323 1.1913211 0.8858920 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4527079898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000255 0.000003 -0.000197 Rot= 1.000000 -0.000045 0.000002 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.357650462023E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.28D-02 Max=1.35D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.68D-03 Max=1.51D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=3.13D-04 Max=3.72D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=6.80D-05 Max=7.52D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.26D-05 Max=1.01D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.47D-06 Max=1.64D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=5.00D-07 Max=2.85D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 49 RMS=7.66D-08 Max=6.71D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=6.59D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=8.68D-09 NDo= 57 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 -0.004401802 0.004423222 -0.000362825 2 6 -0.004605481 -0.000381365 0.000143636 3 6 0.010209695 0.045004879 -0.020346260 4 6 0.007179945 0.011882313 -0.004887871 5 6 -0.008849291 -0.054738750 0.022848279 6 6 -0.002628466 -0.006148942 0.002305389 7 1 -0.000755546 0.000942473 -0.001149300 8 1 0.002087193 0.000571740 -0.000095248 9 1 -0.000456695 -0.004759584 0.002664886 10 1 0.000823560 0.000096079 -0.002072766 11 7 0.003548309 0.000122132 0.001108633 12 1 0.000085802 0.000421188 -0.000951367 13 1 0.000239753 0.002411876 -0.000950827 14 1 -0.000646714 0.000446836 -0.000133784 15 1 0.000200142 0.000657203 0.000193927 16 1 0.001487367 0.000240309 -0.000224227 17 1 0.000105007 -0.001123058 0.000387212 18 17 -0.003622777 -0.000068549 0.001522515 ------------------------------------------------------------------- Cartesian Forces: Max 0.054738750 RMS 0.011015061 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 = 0.000003663 at pt 28 Maximum DWI gradient std dev = 0.002441999 at pt 71 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 4.24024 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396970 1.417514 0.338258 2 6 0 -0.652704 0.068099 -0.253397 3 6 0 1.596286 -0.645179 0.438669 4 6 0 0.108700 -1.002611 0.534918 5 6 0 1.869090 1.100414 -0.392503 6 6 0 0.842179 1.929403 0.246849 7 1 0 -1.214728 1.906918 0.856563 8 1 0 -0.123633 -2.016978 0.150516 9 1 0 2.896333 1.402133 -0.225574 10 1 0 1.119640 2.876226 0.703466 11 7 0 2.332420 -1.656421 -0.279245 12 1 0 3.299363 -1.413747 -0.452275 13 1 0 1.896359 -1.973370 -1.135823 14 1 0 -0.375944 0.031742 -1.336842 15 1 0 1.705323 0.878872 -1.444436 16 1 0 -0.232766 -1.021579 1.590263 17 1 0 2.056951 -0.395265 1.407091 18 17 0 -2.407091 -0.328687 -0.204669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495452 0.000000 3 C 2.870167 2.458797 0.000000 4 C 2.480198 1.532187 1.532950 0.000000 5 C 2.401998 2.728456 1.952527 2.895133 0.000000 6 C 1.343829 2.439134 2.689600 3.036063 1.466473 7 H 1.084843 2.220167 3.819639 3.212519 3.423529 8 H 3.450463 2.188746 2.218780 1.109362 3.739511 9 H 3.341256 3.791581 2.514523 3.759261 1.083572 10 H 2.135726 3.455773 3.563369 4.011955 2.217281 11 N 4.156917 3.447550 1.442187 2.456676 2.797791 12 H 4.722697 4.225430 2.070011 3.365102 2.893140 13 H 4.350905 3.382897 2.081625 2.632389 3.162501 14 H 2.174113 1.118825 2.738677 2.192772 2.659702 15 H 2.808518 2.763371 2.425016 3.163388 1.087411 16 H 2.746572 2.182391 2.193919 1.109375 3.584971 17 H 3.232693 3.211567 1.101141 2.219287 2.347528 18 Cl 2.717457 1.799357 4.067072 2.707464 4.512575 6 7 8 9 10 6 C 0.000000 7 H 2.145489 0.000000 8 H 4.063988 4.133516 0.000000 9 H 2.172728 4.280964 4.577331 0.000000 10 H 1.087178 2.532246 5.078870 2.488514 0.000000 11 N 3.918639 5.154581 2.519304 3.110568 4.793896 12 H 4.207515 5.754728 3.527626 2.853596 4.948818 13 H 4.272554 5.357714 2.395190 3.636279 5.244507 14 H 2.755543 3.005140 2.544238 3.717618 3.806667 15 H 2.170042 3.857224 3.778213 1.782675 2.990975 16 H 3.415929 3.174691 1.753738 4.354642 4.219988 17 H 2.868086 4.038194 2.993974 2.569202 3.475096 18 Cl 3.982536 2.746976 2.861933 5.578753 4.851186 11 12 13 14 15 11 N 0.000000 12 H 1.011834 0.000000 13 H 1.012093 1.657962 0.000000 14 H 3.362089 4.047194 3.037144 0.000000 15 H 2.859830 2.963351 2.875242 2.249640 0.000000 16 H 3.237015 4.098986 3.587565 3.114150 4.071523 17 H 2.123706 2.457262 2.997102 3.691948 3.142972 18 Cl 4.922540 5.813972 4.700181 2.353142 4.461745 16 17 18 16 H 0.000000 17 H 2.380887 0.000000 18 Cl 2.903372 4.746564 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6231104 1.1914612 0.8876679 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6833021795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000275 -0.000002 -0.000198 Rot= 1.000000 -0.000027 0.000003 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.287920372356E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.27D-02 Max=1.00D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.58D-03 Max=1.27D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.76D-04 Max=2.82D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=5.97D-05 Max=7.28D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.12D-05 Max=9.56D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.14D-06 Max=1.54D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=4.19D-07 Max=2.47D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 47 RMS=6.51D-08 Max=5.48D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.58D-09 Max=5.85D-08 NDo= 57 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 -0.004761995 0.004541226 -0.000600497 2 6 -0.004971151 0.000060391 0.000130215 3 6 0.010272583 0.045236351 -0.020788011 4 6 0.007765164 0.012193945 -0.005091348 5 6 -0.009073237 -0.055895989 0.024017497 6 6 -0.002139449 -0.007086727 0.002169208 7 1 -0.000758038 0.001023247 -0.001238621 8 1 0.002148128 0.000617875 -0.000118128 9 1 -0.000488872 -0.004554148 0.002577786 10 1 0.000921372 -0.000008876 -0.002153508 11 7 0.003355137 0.001348772 0.000846436 12 1 0.000128313 0.000319780 -0.000872576 13 1 0.000275492 0.002273933 -0.000873334 14 1 -0.000687361 0.000453141 -0.000135015 15 1 0.000292101 0.000314435 0.000453332 16 1 0.001569040 0.000300173 -0.000238889 17 1 0.000079684 -0.000917819 0.000214714 18 17 -0.003926913 -0.000219707 0.001700740 ------------------------------------------------------------------- Cartesian Forces: Max 0.055895989 RMS 0.011234239 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 = 0.000004265 at pt 28 Maximum DWI gradient std dev = 0.002148313 at pt 71 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 4.52318 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399427 1.419831 0.337883 2 6 0 -0.655287 0.068239 -0.253337 3 6 0 1.601424 -0.622572 0.428185 4 6 0 0.112722 -0.996418 0.532311 5 6 0 1.864550 1.072236 -0.380194 6 6 0 0.841199 1.925591 0.247907 7 1 0 -1.219316 1.913325 0.848939 8 1 0 -0.110717 -2.013227 0.149711 9 1 0 2.893277 1.375608 -0.210479 10 1 0 1.125466 2.876009 0.690535 11 7 0 2.333833 -1.655567 -0.278948 12 1 0 3.300251 -1.412145 -0.457174 13 1 0 1.898039 -1.960279 -1.140886 14 1 0 -0.380168 0.034479 -1.337674 15 1 0 1.707202 0.879588 -1.441648 16 1 0 -0.223207 -1.019606 1.588841 17 1 0 2.057578 -0.400082 1.408336 18 17 0 -2.407796 -0.328741 -0.204359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497267 0.000000 3 C 2.860588 2.456509 0.000000 4 C 2.477570 1.529894 1.538452 0.000000 5 C 2.400427 2.715453 1.896071 2.860226 0.000000 6 C 1.342774 2.437309 2.665254 3.024847 1.473083 7 H 1.084865 2.222045 3.816330 3.215771 3.424679 8 H 3.450312 2.188951 2.223263 1.109148 3.701698 9 H 3.338346 3.781978 2.463635 3.729575 1.085871 10 H 2.137783 3.456233 3.540541 4.005793 2.224028 11 N 4.160440 3.450652 1.450358 2.454781 2.769727 12 H 4.726502 4.228401 2.072029 3.363369 2.870421 13 H 4.346292 3.379660 2.083129 2.629824 3.126648 14 H 2.174181 1.119203 2.734351 2.191468 2.651881 15 H 2.810067 2.766174 2.400822 3.155673 1.090210 16 H 2.747144 2.182595 2.198644 1.108893 3.551286 17 H 3.239571 3.215605 1.103755 2.214836 2.324612 18 Cl 2.717550 1.797576 4.069434 2.709518 4.499622 6 7 8 9 10 6 C 0.000000 7 H 2.146419 0.000000 8 H 4.053403 4.139531 0.000000 9 H 2.173390 4.280763 4.542898 0.000000 10 H 1.086288 2.539657 5.072009 2.487606 0.000000 11 N 3.915383 5.160812 2.507488 3.083129 4.789074 12 H 4.205302 5.761178 3.516293 2.828083 4.943197 13 H 4.259771 5.355569 2.388210 3.603374 5.228829 14 H 2.753563 3.002583 2.545195 3.712767 3.801955 15 H 2.167644 3.857448 3.769036 1.780053 2.978308 16 H 3.406648 3.184614 1.752437 4.322855 4.219205 17 H 2.869657 4.050038 2.981255 2.544018 3.480925 18 Cl 3.980267 2.747504 2.870441 5.568323 4.853370 11 12 13 14 15 11 N 0.000000 12 H 1.012415 0.000000 13 H 1.012770 1.653515 0.000000 14 H 3.367931 4.051357 3.034471 0.000000 15 H 2.858592 2.959567 2.862118 2.254359 0.000000 16 H 3.229789 4.093290 3.582731 3.114518 4.064145 17 H 2.121200 2.459398 2.993026 3.697569 3.143680 18 Cl 4.924335 5.815453 4.698853 2.351086 4.463647 16 17 18 16 H 0.000000 17 H 2.370310 0.000000 18 Cl 2.909517 4.748204 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6479143 1.1915881 0.8894329 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9264630233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000297 -0.000008 -0.000199 Rot= 1.000000 -0.000008 0.000005 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217912519093E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.25D-02 Max=9.84D-02 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.49D-03 Max=1.19D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.45D-04 Max=2.05D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=5.19D-05 Max=6.69D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=9.78D-06 Max=8.61D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.87D-06 Max=1.53D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.62D-07 Max=2.12D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 46 RMS=5.92D-08 Max=4.23D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.24D-09 Max=5.92D-08 NDo= 57 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 -0.005065987 0.004644082 -0.000888588 2 6 -0.005281947 0.000523170 0.000106321 3 6 0.010104055 0.044087063 -0.020554700 4 6 0.008222139 0.012367308 -0.005247835 5 6 -0.008976459 -0.055611620 0.024552221 6 6 -0.001627192 -0.008048954 0.002016722 7 1 -0.000748582 0.001099257 -0.001321229 8 1 0.002165163 0.000660305 -0.000144977 9 1 -0.000497804 -0.004243076 0.002434562 10 1 0.001011087 -0.000135359 -0.002184015 11 7 0.003136218 0.002695617 0.000515212 12 1 0.000177079 0.000205014 -0.000757856 13 1 0.000304029 0.002089593 -0.000781448 14 1 -0.000723180 0.000459123 -0.000136340 15 1 0.000361886 -0.000046336 0.000682959 16 1 0.001624120 0.000364256 -0.000251411 17 1 0.000065784 -0.000707129 0.000062357 18 17 -0.004250408 -0.000402314 0.001898044 ------------------------------------------------------------------- Cartesian Forces: Max 0.055611620 RMS 0.011162399 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= -0.0009349338 Current lowest Hessian eigenvalue = 0.0002660051 Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005006 at pt 28 Maximum DWI gradient std dev = 0.001935223 at pt 71 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 = 0.28294 NET REACTION COORDINATE UP TO THIS POINT = 4.80613 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402083 1.422247 0.337338 2 6 0 -0.658072 0.068625 -0.253292 3 6 0 1.606534 -0.600414 0.417780 4 6 0 0.117031 -0.990036 0.529580 5 6 0 1.860045 1.043965 -0.367521 6 6 0 0.840467 1.921203 0.248906 7 1 0 -1.223916 1.920325 0.840660 8 1 0 -0.097559 -2.009149 0.148712 9 1 0 2.890151 1.350675 -0.196083 10 1 0 1.131932 2.874971 0.677293 11 7 0 2.335181 -1.654093 -0.278805 12 1 0 3.301473 -1.411210 -0.461393 13 1 0 1.899927 -1.948113 -1.145460 14 1 0 -0.384689 0.037311 -1.338532 15 1 0 1.709503 0.878160 -1.437433 16 1 0 -0.213199 -1.017187 1.587319 17 1 0 2.058137 -0.403782 1.408719 18 17 0 -2.408577 -0.328830 -0.204004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498888 0.000000 3 C 2.851696 2.454871 0.000000 4 C 2.474983 1.527886 1.543672 0.000000 5 C 2.399406 2.702823 1.839823 2.824898 0.000000 6 C 1.341904 2.435131 2.640820 3.012880 1.479550 7 H 1.084816 2.223894 3.813713 3.219489 3.426154 8 H 3.450042 2.189276 2.227299 1.108918 3.663361 9 H 3.335936 3.773170 2.414798 3.700771 1.088384 10 H 2.139902 3.456252 3.517228 3.998765 2.230329 11 N 4.163666 3.453690 1.458217 2.452478 2.741011 12 H 4.731043 4.232164 2.074404 3.361560 2.848580 13 H 4.342495 3.377359 2.084728 2.627240 3.091813 14 H 2.174141 1.119582 2.730621 2.190206 2.644814 15 H 2.811518 2.768202 2.374573 3.145673 1.093099 16 H 2.747539 2.182831 2.202941 1.108423 3.516830 17 H 3.245754 3.219199 1.106603 2.210085 2.300052 18 Cl 2.717598 1.795736 4.072038 2.711832 4.486919 6 7 8 9 10 6 C 0.000000 7 H 2.147522 0.000000 8 H 4.041979 4.145870 0.000000 9 H 2.173643 4.280758 4.509291 0.000000 10 H 1.085422 2.547167 5.064155 2.485478 0.000000 11 N 3.910932 5.166899 2.495408 3.056708 4.782714 12 H 4.203100 5.768328 3.504736 2.804921 4.937090 13 H 4.247154 5.354239 2.380873 3.572655 5.212905 14 H 2.751366 2.999820 2.546043 3.708732 3.796841 15 H 2.164925 3.857559 3.757376 1.777119 2.965284 16 H 3.396424 3.195001 1.751271 4.291628 4.217395 17 H 2.869397 4.061532 2.968475 2.519078 3.484689 18 Cl 3.977947 2.748353 2.879008 5.558536 4.855536 11 12 13 14 15 11 N 0.000000 12 H 1.012941 0.000000 13 H 1.013403 1.649407 0.000000 14 H 3.373657 4.056522 3.032928 0.000000 15 H 2.854154 2.954359 2.847688 2.258859 0.000000 16 H 3.222159 4.087222 3.577709 3.114800 4.054411 17 H 2.118435 2.461323 2.988950 3.702614 3.140939 18 Cl 4.925968 5.817427 4.698044 2.348901 4.465059 16 17 18 16 H 0.000000 17 H 2.359477 0.000000 18 Cl 2.915881 4.749530 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6735462 1.1916646 0.8911799 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1825642652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000323 -0.000012 -0.000204 Rot= 1.000000 0.000012 0.000006 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149533991450E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.23D-02 Max=1.04D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.41D-03 Max=1.10D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.18D-04 Max=1.70D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.47D-05 Max=5.95D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=9.05D-06 Max=7.44D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.79D-06 Max=1.45D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.52D-07 Max=2.04D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 45 RMS=5.80D-08 Max=3.15D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.11D-08 NDo= 57 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 -0.005294987 0.004726447 -0.001229681 2 6 -0.005519978 0.000995141 0.000067732 3 6 0.009677759 0.041334875 -0.019487557 4 6 0.008498477 0.012366096 -0.005336173 5 6 -0.008500628 -0.053586555 0.024263181 6 6 -0.001121157 -0.008963919 0.001856930 7 1 -0.000725608 0.001167211 -0.001393449 8 1 0.002129032 0.000695794 -0.000174921 9 1 -0.000479379 -0.003836350 0.002240015 10 1 0.001083817 -0.000275959 -0.002156779 11 7 0.002929087 0.004037457 0.000123494 12 1 0.000227416 0.000094260 -0.000615441 13 1 0.000325888 0.001875913 -0.000684392 14 1 -0.000751341 0.000463696 -0.000137492 15 1 0.000408638 -0.000390662 0.000859777 16 1 0.001642508 0.000429101 -0.000261038 17 1 0.000063127 -0.000516823 -0.000051791 18 17 -0.004592672 -0.000615721 0.002117584 ------------------------------------------------------------------- Cartesian Forces: Max 0.053586555 RMS 0.010742541 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 = 0.000005950 at pt 19 Maximum DWI gradient std dev = 0.001842070 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 = 0.28294 NET REACTION COORDINATE UP TO THIS POINT = 5.08907 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405001 1.424841 0.336557 2 6 0 -0.661128 0.069295 -0.253271 3 6 0 1.611645 -0.578910 0.407597 4 6 0 0.121684 -0.983335 0.526663 5 6 0 1.855645 1.015643 -0.354517 6 6 0 0.839967 1.916085 0.249874 7 1 0 -1.228599 1.928151 0.831468 8 1 0 -0.084065 -2.004632 0.147453 9 1 0 2.887039 1.327195 -0.182263 10 1 0 1.139171 2.872952 0.663664 11 7 0 2.336522 -1.651931 -0.278852 12 1 0 3.303094 -1.410880 -0.464865 13 1 0 1.902062 -1.936665 -1.149666 14 1 0 -0.389627 0.040331 -1.339446 15 1 0 1.712191 0.874566 -1.431948 16 1 0 -0.202637 -1.014212 1.585659 17 1 0 2.058721 -0.406603 1.408488 18 17 0 -2.409471 -0.328968 -0.203585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500334 0.000000 3 C 2.843752 2.454061 0.000000 4 C 2.472417 1.526146 1.548458 0.000000 5 C 2.399072 2.690719 1.784083 2.789088 0.000000 6 C 1.341186 2.432504 2.616364 2.999863 1.485828 7 H 1.084698 2.225764 3.812086 3.223805 3.428088 8 H 3.449644 2.189693 2.230649 1.108685 3.624433 9 H 3.334102 3.765215 2.368079 3.672644 1.091105 10 H 2.142076 3.455769 3.493443 3.990613 2.235983 11 N 4.166678 3.456759 1.465618 2.449772 2.711627 12 H 4.736408 4.236833 2.077105 3.359657 2.827597 13 H 4.339484 3.375995 2.086363 2.624626 3.057865 14 H 2.173957 1.119967 2.727767 2.188994 2.638667 15 H 2.812990 2.769545 2.346620 3.133315 1.096057 16 H 2.747760 2.183086 2.206566 1.107976 3.481539 17 H 3.251638 3.222655 1.109661 2.205073 2.274249 18 Cl 2.717627 1.793818 4.074971 2.714443 4.474591 6 7 8 9 10 6 C 0.000000 7 H 2.148805 0.000000 8 H 4.029436 4.152664 0.000000 9 H 2.173485 4.281036 4.476298 0.000000 10 H 1.084592 2.554827 5.055057 2.481935 0.000000 11 N 3.905121 5.172995 2.483018 3.031103 4.774573 12 H 4.200779 5.776318 3.492896 2.783886 4.930249 13 H 4.234435 5.353758 2.373149 3.543844 5.196400 14 H 2.748871 2.996765 2.546785 3.705622 3.791228 15 H 2.161958 3.857633 3.743103 1.773938 2.951862 16 H 3.384964 3.206072 1.750265 4.260731 4.214328 17 H 2.867512 4.073143 2.955578 2.494524 3.486518 18 Cl 3.975517 2.749614 2.887661 5.549446 4.857702 11 12 13 14 15 11 N 0.000000 12 H 1.013394 0.000000 13 H 1.013975 1.645689 0.000000 14 H 3.379423 4.062893 3.032551 0.000000 15 H 2.846508 2.947793 2.831740 2.263215 0.000000 16 H 3.214096 4.080704 3.572489 3.115006 4.042276 17 H 2.115451 2.463024 2.984926 3.707465 3.135212 18 Cl 4.927509 5.819983 4.697773 2.346557 4.466034 16 17 18 16 H 0.000000 17 H 2.348259 0.000000 18 Cl 2.922511 4.750741 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7001435 1.1916346 0.8928947 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4517240824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000354 -0.000012 -0.000212 Rot= 1.000000 0.000033 0.000009 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.850545496729E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.22D-02 Max=9.92D-02 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.34D-03 Max=1.03D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.06D-04 Max=1.62D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.04D-05 Max=5.18D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.94D-06 Max=7.37D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.73D-06 Max=1.34D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.43D-07 Max=2.05D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 41 RMS=5.66D-08 Max=3.20D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.60D-09 Max=4.02D-08 NDo= 57 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 -0.005424731 0.004776071 -0.001627145 2 6 -0.005660213 0.001466754 0.000008378 3 6 0.008962817 0.036723466 -0.017408234 4 6 0.008527028 0.012134436 -0.005326899 5 6 -0.007582065 -0.049465168 0.022940266 6 6 -0.000647235 -0.009735455 0.001693170 7 1 -0.000686410 0.001222117 -0.001450084 8 1 0.002026444 0.000719855 -0.000206428 9 1 -0.000429398 -0.003341578 0.001998054 10 1 0.001127110 -0.000421099 -0.002061089 11 7 0.002775456 0.005227214 -0.000325229 12 1 0.000274780 0.000004843 -0.000453431 13 1 0.000342782 0.001648096 -0.000590681 14 1 -0.000768077 0.000464875 -0.000138089 15 1 0.000433143 -0.000684941 0.000963081 16 1 0.001610085 0.000490084 -0.000266873 17 1 0.000071121 -0.000369267 -0.000112932 18 17 -0.004952638 -0.000860301 0.002364165 ------------------------------------------------------------------- Cartesian Forces: Max 0.049465168 RMS 0.009909502 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 = 0.000007110 at pt 19 Maximum DWI gradient std dev = 0.001953549 at pt 36 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 = 0.28293 NET REACTION COORDINATE UP TO THIS POINT = 5.37199 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408291 1.427738 0.335427 2 6 0 -0.664573 0.070327 -0.253294 3 6 0 1.616807 -0.558391 0.397879 4 6 0 0.126779 -0.976116 0.523465 5 6 0 1.851456 0.987349 -0.341215 6 6 0 0.839690 1.910000 0.250846 7 1 0 -1.233469 1.937193 0.820922 8 1 0 -0.070112 -1.999501 0.145824 9 1 0 2.884049 1.304979 -0.168822 10 1 0 1.147379 2.869708 0.649516 11 7 0 2.337957 -1.648983 -0.279156 12 1 0 3.305229 -1.411030 -0.467501 13 1 0 1.904557 -1.925597 -1.153689 14 1 0 -0.395184 0.043677 -1.340465 15 1 0 1.715299 0.868729 -1.425329 16 1 0 -0.191381 -1.010493 1.583793 17 1 0 2.059442 -0.408893 1.407961 18 17 0 -2.410542 -0.329176 -0.203063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501612 0.000000 3 C 2.837188 2.454386 0.000000 4 C 2.469853 1.524675 1.552563 0.000000 5 C 2.399635 2.679378 1.729345 2.752704 0.000000 6 C 1.340592 2.429272 2.592004 2.985335 1.491808 7 H 1.084513 2.227728 3.811953 3.228951 3.430675 8 H 3.449099 2.190175 2.232941 1.108465 3.584815 9 H 3.332993 3.758221 2.323618 3.644887 1.094010 10 H 2.144304 3.454674 3.469229 3.980939 2.240658 11 N 4.169629 3.460041 1.472353 2.446684 2.681563 12 H 4.742735 4.242597 2.080058 3.357635 2.807423 13 H 4.337234 3.375627 2.087921 2.621995 3.024597 14 H 2.173571 1.120367 2.726249 2.187843 2.633706 15 H 2.814674 2.770362 2.317426 3.118437 1.099050 16 H 2.747806 2.183340 2.209147 1.107566 3.445318 17 H 3.257798 3.226403 1.112897 2.199832 2.247747 18 Cl 2.717670 1.791796 4.078383 2.717419 4.462841 6 7 8 9 10 6 C 0.000000 7 H 2.150283 0.000000 8 H 4.015341 4.160134 0.000000 9 H 2.172918 4.281734 4.443609 0.000000 10 H 1.083813 2.562695 5.044322 2.476707 0.000000 11 N 3.897700 5.179374 2.470277 3.006041 4.764292 12 H 4.198111 5.785362 3.480717 2.764653 4.922272 13 H 4.221192 5.354199 2.365061 3.516531 5.178785 14 H 2.745969 2.993279 2.547411 3.703647 3.784967 15 H 2.158818 3.857784 3.725984 1.770622 2.937930 16 H 3.371814 3.218194 1.749457 4.229816 4.209645 17 H 2.864257 4.085584 2.942451 2.470542 3.486592 18 Cl 3.972902 2.751449 2.896432 5.541149 4.859892 11 12 13 14 15 11 N 0.000000 12 H 1.013760 0.000000 13 H 1.014474 1.642410 0.000000 14 H 3.385489 4.070785 3.033436 0.000000 15 H 2.835541 2.939832 2.813870 2.267609 0.000000 16 H 3.205589 4.073637 3.567097 3.115140 4.027620 17 H 2.112287 2.464472 2.981011 3.712661 3.127025 18 Cl 4.929090 5.823261 4.698120 2.344007 4.466708 16 17 18 16 H 0.000000 17 H 2.336459 0.000000 18 Cl 2.929458 4.752105 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7279134 1.1914039 0.8945481 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7335346745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000395 -0.000005 -0.000229 Rot= 1.000000 0.000054 0.000012 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.271417522424E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=9.77D-02 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.28D-03 Max=1.03D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.07D-04 Max=1.46D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.96D-05 Max=4.45D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.86D-06 Max=7.50D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.67D-06 Max=1.26D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.35D-07 Max=2.07D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 40 RMS=5.53D-08 Max=3.10D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.56D-09 Max=4.04D-08 NDo= 57 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 -0.005417523 0.004771528 -0.002086194 2 6 -0.005662948 0.001928232 -0.000081843 3 6 0.007928311 0.030004900 -0.014139866 4 6 0.008211712 0.011583477 -0.005175863 5 6 -0.006152488 -0.042863464 0.020369082 6 6 -0.000230310 -0.010225605 0.001521653 7 1 -0.000626300 0.001255570 -0.001483054 8 1 0.001837289 0.000725862 -0.000236880 9 1 -0.000343625 -0.002761538 0.001710429 10 1 0.001122469 -0.000557693 -0.001880065 11 7 0.002723716 0.006084290 -0.000833897 12 1 0.000315137 -0.000046433 -0.000279709 13 1 0.000357899 0.001418259 -0.000508407 14 1 -0.000767845 0.000459229 -0.000137711 15 1 0.000437046 -0.000896101 0.000974219 16 1 0.001505878 0.000540403 -0.000267749 17 1 0.000089107 -0.000282917 -0.000109908 18 17 -0.005327526 -0.001138000 0.002645762 ------------------------------------------------------------------- Cartesian Forces: Max 0.042863464 RMS 0.008600705 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 = 0.000008390 at pt 28 Maximum DWI gradient std dev = 0.002440735 at pt 36 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 = 0.28289 NET REACTION COORDINATE UP TO THIS POINT = 5.65488 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412158 1.431165 0.333712 2 6 0 -0.668625 0.071892 -0.253404 3 6 0 1.622117 -0.539504 0.389091 4 6 0 0.132471 -0.968046 0.519825 5 6 0 1.847690 0.959271 -0.327672 6 6 0 0.839644 1.902530 0.251873 7 1 0 -1.238701 1.948179 0.808197 8 1 0 -0.055576 -1.993436 0.143628 9 1 0 2.881367 1.283835 -0.155460 10 1 0 1.156851 2.864814 0.634677 11 7 0 2.339690 -1.645089 -0.279862 12 1 0 3.308105 -1.411419 -0.469119 13 1 0 1.907689 -1.914331 -1.157864 14 1 0 -0.401721 0.047578 -1.341679 15 1 0 1.718989 0.860419 -1.417670 16 1 0 -0.179272 -1.005693 1.581592 17 1 0 2.060477 -0.411219 1.407609 18 17 0 -2.411919 -0.329500 -0.202362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502699 0.000000 3 C 2.832822 2.456442 0.000000 4 C 2.467281 1.523519 1.555566 0.000000 5 C 2.401463 2.669232 1.676591 2.715654 0.000000 6 C 1.340108 2.425163 2.567999 2.968518 1.497253 7 H 1.084257 2.229896 3.814249 3.235373 3.434232 8 H 3.448358 2.190672 2.233567 1.108291 3.544435 9 H 3.332912 3.752445 2.281844 3.617099 1.097036 10 H 2.146559 3.452747 3.444730 3.969050 2.243762 11 N 4.172827 3.463912 1.478082 2.443297 2.650857 12 H 4.750282 4.249839 2.083103 3.355479 2.788008 13 H 4.335762 3.376466 2.089203 2.619445 2.991723 14 H 2.172869 1.120790 2.726930 2.186790 2.630445 15 H 2.816891 2.770918 2.287696 3.100679 1.102012 16 H 2.747676 2.183545 2.210066 1.107227 3.408071 17 H 3.265204 3.231155 1.116242 2.194408 2.221423 18 Cl 2.717786 1.789635 4.082568 2.720885 4.452067 6 7 8 9 10 6 C 0.000000 7 H 2.151999 0.000000 8 H 3.998960 4.168664 0.000000 9 H 2.171943 4.283101 4.410849 0.000000 10 H 1.083120 2.570797 5.031272 2.469366 0.000000 11 N 3.888249 5.186553 2.457232 2.981189 4.751285 12 H 4.194685 5.795850 3.468220 2.746795 4.912477 13 H 4.206721 5.355758 2.356808 3.490148 5.159184 14 H 2.742488 2.989111 2.547880 3.703257 3.777823 15 H 2.155602 3.858191 3.705565 1.767365 2.923308 16 H 3.356204 3.232011 1.748907 4.198428 4.202702 17 H 2.859998 4.100077 2.928948 2.447499 3.485162 18 Cl 3.970006 2.754176 2.905296 5.533889 4.862138 11 12 13 14 15 11 N 0.000000 12 H 1.014025 0.000000 13 H 1.014891 1.639651 0.000000 14 H 3.392331 4.080789 3.035827 0.000000 15 H 2.820895 2.930236 2.793267 2.272420 0.000000 16 H 3.196718 4.065935 3.561691 3.115185 4.010155 17 H 2.109017 2.465580 2.977304 3.719072 3.117030 18 Cl 4.930980 5.827553 4.699328 2.341180 4.467357 16 17 18 16 H 0.000000 17 H 2.323822 0.000000 18 Cl 2.936740 4.754052 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7571626 1.1907903 0.8960726 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0255700428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000451 0.000017 -0.000259 Rot= 1.000000 0.000077 0.000018 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212373189839E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.03D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.23D-03 Max=1.07D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.08D-04 Max=1.36D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.89D-05 Max=4.05D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.78D-06 Max=7.59D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.62D-06 Max=1.19D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.29D-07 Max=2.09D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 38 RMS=5.41D-08 Max=3.00D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=4.18D-08 NDo= 57 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 -0.005204714 0.004675619 -0.002614285 2 6 -0.005457874 0.002361056 -0.000221889 3 6 0.006563562 0.021109343 -0.009592480 4 6 0.007400013 0.010566556 -0.004811975 5 6 -0.004158578 -0.033506269 0.016401598 6 6 0.000101072 -0.010214525 0.001329074 7 1 -0.000536854 0.001251504 -0.001478485 8 1 0.001531485 0.000703185 -0.000261549 9 1 -0.000219745 -0.002094653 0.001376376 10 1 0.001041106 -0.000665643 -0.001586327 11 7 0.002832380 0.006365707 -0.001408657 12 1 0.000344921 -0.000043730 -0.000103703 13 1 0.000376777 0.001195509 -0.000446132 14 1 -0.000741509 0.000440339 -0.000136047 15 1 0.000422354 -0.000989046 0.000878073 16 1 0.001297683 0.000568675 -0.000261958 17 1 0.000115552 -0.000271832 -0.000037706 18 17 -0.005707631 -0.001451795 0.002976072 ------------------------------------------------------------------- Cartesian Forces: Max 0.033506269 RMS 0.006796927 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 = 0.000009396 at pt 28 Maximum DWI gradient std dev = 0.003685541 at pt 36 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 = 0.28276 NET REACTION COORDINATE UP TO THIS POINT = 5.93764 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416990 1.435582 0.330847 2 6 0 -0.673700 0.074386 -0.253734 3 6 0 1.627770 -0.523702 0.382292 4 6 0 0.138955 -0.958561 0.515458 5 6 0 1.844864 0.932020 -0.314038 6 6 0 0.839869 1.892933 0.253034 7 1 0 -1.244570 1.962564 0.791602 8 1 0 -0.040589 -1.985838 0.140470 9 1 0 2.879404 1.263804 -0.141744 10 1 0 1.167944 2.857464 0.619174 11 7 0 2.342200 -1.640004 -0.281321 12 1 0 3.312259 -1.411502 -0.469281 13 1 0 1.912169 -1.901747 -1.162919 14 1 0 -0.409941 0.052447 -1.343291 15 1 0 1.723695 0.849112 -1.409025 16 1 0 -0.166358 -0.999159 1.578775 17 1 0 2.062179 -0.414711 1.408305 18 17 0 -2.413892 -0.330046 -0.201297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503492 0.000000 3 C 2.832399 2.461505 0.000000 4 C 2.464767 1.522841 1.556729 0.000000 5 C 2.405293 2.661266 1.628230 2.678149 0.000000 6 C 1.339746 2.419673 2.545116 2.948078 1.501646 7 H 1.083926 2.232451 3.820915 3.243975 3.439341 8 H 3.447322 2.191061 2.231534 1.108219 3.503627 9 H 3.334526 3.748574 2.244187 3.588994 1.100018 10 H 2.148697 3.449514 3.420502 3.953685 2.244202 11 N 4.176974 3.469229 1.482202 2.439982 2.619870 12 H 4.759557 4.259365 2.085873 3.353315 2.769376 13 H 4.335214 3.379118 2.089873 2.617410 2.958946 14 H 2.171601 1.121243 2.731640 2.185949 2.630049 15 H 2.820219 2.771715 2.258902 3.079402 1.104786 16 H 2.747381 2.183572 2.208286 1.107026 3.370046 17 H 3.275787 3.238306 1.119505 2.189004 2.197129 18 Cl 2.718131 1.787339 4.088167 2.725032 4.443256 6 7 8 9 10 6 C 0.000000 7 H 2.154017 0.000000 8 H 3.979037 4.178926 0.000000 9 H 2.170566 4.285623 4.377919 0.000000 10 H 1.082595 2.578915 5.014707 2.459236 0.000000 11 N 3.876103 5.195631 2.444421 2.956378 4.734658 12 H 4.189718 5.808514 3.455900 2.729818 4.899683 13 H 4.189790 5.358923 2.349289 3.463965 5.136128 14 H 2.738187 2.983777 2.548053 3.705522 3.769498 15 H 2.152476 3.859163 3.681111 1.764549 2.907908 16 H 3.336806 3.248690 1.748735 4.166275 4.192224 17 H 2.855505 4.119023 2.915043 2.426504 3.482745 18 Cl 3.966738 2.758482 2.913935 5.528371 4.864457 11 12 13 14 15 11 N 0.000000 12 H 1.014177 0.000000 13 H 1.015209 1.637597 0.000000 14 H 3.400949 4.094119 3.040330 0.000000 15 H 2.801779 2.918394 2.768269 2.278465 0.000000 16 H 3.188025 4.057750 3.556940 3.115073 3.989406 17 H 2.105847 2.466094 2.974049 3.728391 3.106311 18 Cl 4.933843 5.833538 4.702102 2.338006 4.468630 16 17 18 16 H 0.000000 17 H 2.310198 0.000000 18 Cl 2.944109 4.757436 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7881593 1.1893819 0.8972766 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3164551928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000534 0.000073 -0.000316 Rot= 1.000000 0.000099 0.000031 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573715856592E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.05D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.21D-03 Max=1.10D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.09D-04 Max=1.39D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.84D-05 Max=3.95D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.73D-06 Max=7.64D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.58D-06 Max=1.16D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.24D-07 Max=2.11D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.30D-08 Max=2.93D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=4.04D-08 NDo= 57 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 -0.004646596 0.004418962 -0.003213946 2 6 -0.004912202 0.002706313 -0.000450629 3 6 0.004941277 0.010708678 -0.004071058 4 6 0.005845618 0.008846823 -0.004121059 5 6 -0.001657136 -0.021738797 0.011218046 6 6 0.000305765 -0.009320112 0.001090957 7 1 -0.000402577 0.001175293 -0.001411050 8 1 0.001073505 0.000633486 -0.000271381 9 1 -0.000065892 -0.001349206 0.000998173 10 1 0.000841130 -0.000708726 -0.001140204 11 7 0.003158847 0.005729519 -0.002033856 12 1 0.000359963 0.000022629 0.000057274 13 1 0.000408773 0.000988133 -0.000412865 14 1 -0.000672984 0.000394534 -0.000133487 15 1 0.000391592 -0.000924161 0.000673775 16 1 0.000940833 0.000553666 -0.000246300 17 1 0.000143271 -0.000339920 0.000090935 18 17 -0.006053187 -0.001797116 0.003376678 ------------------------------------------------------------------- Cartesian Forces: Max 0.021738797 RMS 0.004657022 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 = 0.000008936 at pt 28 Maximum DWI gradient std dev = 0.006588300 at pt 49 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 = 0.28221 NET REACTION COORDINATE UP TO THIS POINT = 6.21985 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423297 1.441848 0.325380 2 6 0 -0.680394 0.078631 -0.254730 3 6 0 1.634089 -0.514422 0.379961 4 6 0 0.145955 -0.947106 0.510034 5 6 0 1.844398 0.907890 -0.300892 6 6 0 0.840481 1.880393 0.254424 7 1 0 -1.251272 1.982787 0.768016 8 1 0 -0.026939 -1.975851 0.135626 9 1 0 2.879191 1.246341 -0.127362 10 1 0 1.180312 2.846493 0.604817 11 7 0 2.346694 -1.633709 -0.284387 12 1 0 3.318919 -1.409908 -0.466998 13 1 0 1.919922 -1.885625 -1.170637 14 1 0 -0.420953 0.058757 -1.345817 15 1 0 1.730456 0.834384 -1.399540 16 1 0 -0.154304 -0.989900 1.574772 17 1 0 2.065153 -0.421979 1.411810 18 17 0 -2.417127 -0.331083 -0.199389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503658 0.000000 3 C 2.839508 2.472119 0.000000 4 C 2.462772 1.523106 1.555210 0.000000 5 C 2.412420 2.657890 1.590837 2.642598 0.000000 6 C 1.339587 2.412187 2.526007 2.922748 1.503990 7 H 1.083551 2.235558 3.835615 3.256235 3.446903 8 H 3.445834 2.190953 2.225868 1.108327 3.465315 9 H 3.339106 3.748388 2.215387 3.562031 1.102478 10 H 2.150040 3.444141 3.398856 3.933227 2.240424 11 N 4.183745 3.477966 1.483903 2.438397 2.590811 12 H 4.771222 4.272624 2.087556 3.352086 2.752088 13 H 4.335991 3.385089 2.089558 2.617715 2.926753 14 H 2.169296 1.121684 2.744092 2.185709 2.635282 15 H 2.825423 2.773798 2.234992 3.054640 1.106984 16 H 2.747132 2.183027 2.202726 1.107093 3.333847 17 H 3.293412 3.250538 1.122085 2.184555 2.179594 18 Cl 2.719195 1.785264 4.096536 2.729863 4.439139 6 7 8 9 10 6 C 0.000000 7 H 2.156315 0.000000 8 H 3.954383 4.191625 0.000000 9 H 2.168898 4.290079 4.347099 0.000000 10 H 1.082409 2.585580 4.993254 2.445969 0.000000 11 N 3.861076 5.208834 2.434667 2.933070 4.714164 12 H 4.182007 5.824284 3.446478 2.713737 4.882558 13 H 4.168798 5.364648 2.346216 3.437707 5.108052 14 H 2.733193 2.976509 2.547459 3.712942 3.760385 15 H 2.149834 3.861066 3.652751 1.762877 2.892869 16 H 3.312325 3.269718 1.749132 4.135230 4.176113 17 H 2.853117 4.146811 2.901726 2.411431 3.480961 18 Cl 3.963405 2.765697 2.920701 5.526702 4.866754 11 12 13 14 15 11 N 0.000000 12 H 1.014227 0.000000 13 H 1.015399 1.636645 0.000000 14 H 3.413348 4.112900 3.048115 0.000000 15 H 2.777553 2.903394 2.736191 2.287585 0.000000 16 H 3.182130 4.050742 3.555560 3.114582 3.965712 17 H 2.103482 2.465330 2.971932 3.743840 3.097444 18 Cl 4.939438 5.842747 4.708494 2.334733 4.472261 16 17 18 16 H 0.000000 17 H 2.296755 0.000000 18 Cl 2.949924 4.763933 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8196015 1.1862225 0.8975622 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5559426335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000635 0.000207 -0.000412 Rot= 1.000000 0.000105 0.000062 0.000052 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.806597113402E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.07D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.21D-03 Max=1.12D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.10D-04 Max=1.40D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.84D-05 Max=3.87D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.70D-06 Max=7.66D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.56D-06 Max=1.14D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.20D-07 Max=2.13D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=5.22D-08 Max=3.12D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=4.02D-08 NDo= 57 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 -0.003501656 0.003879707 -0.003820790 2 6 -0.003835549 0.002754950 -0.000833884 3 6 0.003351166 0.001748516 0.000763707 4 6 0.003367473 0.006227970 -0.003015953 5 6 0.000801247 -0.010176147 0.006170210 6 6 0.000330810 -0.007023002 0.000796242 7 1 -0.000206363 0.000960104 -0.001244086 8 1 0.000494802 0.000491405 -0.000251214 9 1 0.000071365 -0.000623586 0.000623423 10 1 0.000506972 -0.000618430 -0.000539752 11 7 0.003613779 0.003919073 -0.002543259 12 1 0.000350030 0.000123693 0.000164969 13 1 0.000461935 0.000809840 -0.000402950 14 1 -0.000542244 0.000294186 -0.000133728 15 1 0.000351280 -0.000679179 0.000421457 16 1 0.000432809 0.000461795 -0.000214000 17 1 0.000142377 -0.000448626 0.000206532 18 17 -0.006190235 -0.002102270 0.003853074 ------------------------------------------------------------------- Cartesian Forces: Max 0.010176147 RMS 0.002827284 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 = 0.000005412 at pt 33 Maximum DWI gradient std dev = 0.011381392 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28004 NET REACTION COORDINATE UP TO THIS POINT = 6.49989 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430122 1.450152 0.315214 2 6 0 -0.688079 0.084840 -0.257484 3 6 0 1.640739 -0.514951 0.384087 4 6 0 0.150982 -0.935404 0.504061 5 6 0 1.848215 0.891596 -0.289081 6 6 0 0.841631 1.867189 0.255994 7 1 0 -1.257640 2.007961 0.736497 8 1 0 -0.019852 -1.964483 0.128961 9 1 0 2.882014 1.235432 -0.112629 10 1 0 1.190556 2.833258 0.598168 11 7 0 2.354535 -1.627804 -0.289834 12 1 0 3.329145 -1.405168 -0.461337 13 1 0 1.933739 -1.864330 -1.183255 14 1 0 -0.434320 0.065102 -1.350123 15 1 0 1.740505 0.819241 -1.389641 16 1 0 -0.148811 -0.978691 1.569255 17 1 0 2.068921 -0.435966 1.419256 18 17 0 -2.422260 -0.332914 -0.195881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502865 0.000000 3 C 2.855668 2.488927 0.000000 4 C 2.462564 1.524753 1.552595 0.000000 5 C 2.422391 2.661699 1.573078 2.616792 0.000000 6 C 1.339695 2.404255 2.515864 2.897078 1.504028 7 H 1.083243 2.238479 3.858741 3.271336 3.456069 8 H 3.444233 2.189884 2.218962 1.108552 3.438258 9 H 3.346551 3.753720 2.202574 3.542791 1.103675 10 H 2.149335 3.437326 3.385115 3.910548 2.233781 11 N 4.194546 3.491661 1.483953 2.442403 2.569774 12 H 4.784138 4.289495 2.087569 3.354607 2.738239 13 H 4.338093 3.395622 2.088836 2.624531 2.898619 14 H 2.166040 1.121894 2.765830 2.186685 2.649314 15 H 2.831290 2.778335 2.221741 3.031743 1.108183 16 H 2.747915 2.181486 2.195943 1.107424 3.307491 17 H 3.319875 3.268600 1.123011 2.183004 2.174753 18 Cl 2.721976 1.784852 4.108219 2.733951 4.443542 6 7 8 9 10 6 C 0.000000 7 H 2.158156 0.000000 8 H 3.929376 4.204941 0.000000 9 H 2.167525 4.295876 4.326505 0.000000 10 H 1.082646 2.587260 4.970268 2.432964 0.000000 11 N 3.847309 5.226849 2.434431 2.916806 4.695154 12 H 4.172602 5.841477 3.446311 2.700795 4.864193 13 H 4.145886 5.372615 2.355517 3.413794 5.078693 14 H 2.730417 2.967582 2.545327 3.728154 3.754830 15 H 2.148089 3.862951 3.626862 1.762674 2.882723 16 H 3.287045 3.292883 1.750104 4.113025 4.155463 17 H 2.857262 4.183892 2.892092 2.408603 3.483324 18 Cl 3.962023 2.775853 2.922175 5.531904 4.869045 11 12 13 14 15 11 N 0.000000 12 H 1.014320 0.000000 13 H 1.015487 1.636811 0.000000 14 H 3.430431 4.137064 3.059127 0.000000 15 H 2.752206 2.886784 2.698424 2.302205 0.000000 16 H 3.185011 4.049860 3.563381 3.113485 3.944254 17 H 2.103103 2.462549 2.971794 3.766530 3.094076 18 Cl 4.950085 5.856522 4.721745 2.332938 4.481198 16 17 18 16 H 0.000000 17 H 2.288096 0.000000 18 Cl 2.949798 4.773887 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8445900 1.1804792 0.8959278 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6312652614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000653 0.000400 -0.000486 Rot= 1.000000 0.000039 0.000126 0.000046 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.949527907989E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.08D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.21D-03 Max=1.12D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.09D-04 Max=1.40D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.84D-05 Max=3.81D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.68D-06 Max=7.58D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.54D-06 Max=1.13D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.18D-07 Max=2.13D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.19D-08 Max=3.38D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=4.00D-08 NDo= 57 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 -0.001905978 0.003003486 -0.004142153 2 6 -0.002443286 0.002166184 -0.001319947 3 6 0.002082067 -0.001494173 0.002070717 4 6 0.000999910 0.003482374 -0.001942127 5 6 0.001902951 -0.003881455 0.003792733 6 6 0.000266256 -0.003893661 0.000555191 7 1 -0.000018503 0.000622258 -0.001001605 8 1 0.000088461 0.000304228 -0.000198420 9 1 0.000114250 -0.000206634 0.000427168 10 1 0.000212175 -0.000377611 -0.000047096 11 7 0.003542933 0.001940240 -0.002479735 12 1 0.000289810 0.000147795 0.000199428 13 1 0.000501402 0.000669489 -0.000342047 14 1 -0.000383150 0.000136954 -0.000144027 15 1 0.000326157 -0.000360712 0.000283040 16 1 0.000030977 0.000308356 -0.000171266 17 1 0.000067865 -0.000476217 0.000195449 18 17 -0.005674298 -0.002090902 0.004264696 ------------------------------------------------------------------- Cartesian Forces: Max 0.005674298 RMS 0.001922685 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 = 0.000000952 at pt 33 Maximum DWI gradient std dev = 0.010197721 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27896 NET REACTION COORDINATE UP TO THIS POINT = 6.77885 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434909 1.458591 0.300409 2 6 0 -0.694701 0.090789 -0.262881 3 6 0 1.646013 -0.520442 0.390129 4 6 0 0.152307 -0.926571 0.498076 5 6 0 1.855054 0.882353 -0.276715 6 6 0 0.843357 1.857907 0.257679 7 1 0 -1.262160 2.031400 0.701142 8 1 0 -0.019364 -1.955190 0.121703 9 1 0 2.886992 1.229879 -0.094585 10 1 0 1.196444 2.822661 0.600638 11 7 0 2.364114 -1.623578 -0.296404 12 1 0 3.341230 -1.399355 -0.452282 13 1 0 1.952906 -1.840436 -1.199290 14 1 0 -0.447643 0.067946 -1.356798 15 1 0 1.754643 0.809389 -1.378590 16 1 0 -0.150941 -0.968726 1.562677 17 1 0 2.070363 -0.454339 1.427684 18 17 0 -2.428487 -0.335223 -0.190500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501889 0.000000 3 C 2.873127 2.505787 0.000000 4 C 2.464324 1.526925 1.551693 0.000000 5 C 2.430854 2.669834 1.567231 2.602279 0.000000 6 C 1.339867 2.399857 2.513632 2.879003 1.503600 7 H 1.083070 2.239937 3.881507 3.285048 3.463168 8 H 3.443619 2.188610 2.214505 1.108686 3.424008 9 H 3.353111 3.762230 2.199682 3.532708 1.104012 10 H 2.147588 3.432960 3.379758 3.893260 2.228970 11 N 4.206005 3.506640 1.484555 2.451348 2.557190 12 H 4.795166 4.306407 2.087080 3.360943 2.728687 13 H 4.339854 3.408272 2.088736 2.637870 2.876509 14 H 2.163422 1.121702 2.789508 2.188507 2.670628 15 H 2.834543 2.785763 2.215540 3.017103 1.108844 16 H 2.750605 2.179658 2.192002 1.107751 3.291485 17 H 3.347601 3.286450 1.122926 2.183143 2.176713 18 Cl 2.726374 1.786823 4.119828 2.735749 4.454059 6 7 8 9 10 6 C 0.000000 7 H 2.158694 0.000000 8 H 3.911839 4.215826 0.000000 9 H 2.166785 4.300126 4.317215 0.000000 10 H 1.083069 2.584749 4.953324 2.424509 0.000000 11 N 3.839329 5.244408 2.442488 2.907980 4.683713 12 H 4.165713 5.855908 3.454273 2.692053 4.851202 13 H 4.126936 5.379535 2.376560 3.394072 5.055338 14 H 2.734444 2.958667 2.542138 3.750075 3.758062 15 H 2.146441 3.862602 3.611215 1.762866 2.877879 16 H 3.268257 3.313276 1.751237 4.099929 4.137098 17 H 2.867217 4.220481 2.885324 2.412628 3.490912 18 Cl 3.964296 2.785004 2.919869 5.541937 4.872191 11 12 13 14 15 11 N 0.000000 12 H 1.014558 0.000000 13 H 1.015541 1.637076 0.000000 14 H 3.448429 4.162532 3.070727 0.000000 15 H 2.731649 2.872952 2.663274 2.323849 0.000000 16 H 3.195390 4.054721 3.579736 3.112243 3.929884 17 H 2.103780 2.458136 2.972550 3.790313 3.093842 18 Cl 4.963879 5.872864 4.741300 2.333782 4.496695 16 17 18 16 H 0.000000 17 H 2.284077 0.000000 18 Cl 2.943156 4.782505 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8599302 1.1736870 0.8927993 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5565948048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000593 0.000454 -0.000451 Rot= 1.000000 -0.000065 0.000202 0.000028 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104779228326E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.11D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.21D-03 Max=1.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.08D-04 Max=1.39D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.84D-05 Max=3.73D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.66D-06 Max=7.41D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.54D-06 Max=1.13D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.17D-07 Max=2.10D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.18D-08 Max=3.51D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=3.96D-08 NDo= 57 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 -0.000718648 0.002008862 -0.003987226 2 6 -0.001404725 0.001247718 -0.001629507 3 6 0.000993759 -0.001530314 0.001318842 4 6 -0.000009642 0.001719138 -0.001512661 5 6 0.001832193 -0.001642471 0.003231344 6 6 0.000255739 -0.001748953 0.000426329 7 1 0.000047549 0.000358939 -0.000796270 8 1 -0.000019853 0.000158492 -0.000151597 9 1 0.000100670 -0.000092460 0.000433803 10 1 0.000074605 -0.000179423 0.000093826 11 7 0.002667104 0.001046566 -0.001932335 12 1 0.000183659 0.000086902 0.000219078 13 1 0.000474775 0.000535955 -0.000211862 14 1 -0.000272052 0.000008695 -0.000151225 15 1 0.000337774 -0.000121200 0.000250926 16 1 -0.000082269 0.000178854 -0.000150039 17 1 -0.000029973 -0.000400825 0.000117161 18 17 -0.004430664 -0.001634476 0.004431414 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431414 RMS 0.001445757 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 = 0.000000150 at pt 24 Maximum DWI gradient std dev = 0.012414174 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28084 NET REACTION COORDINATE UP TO THIS POINT = 7.05969 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437330 1.465478 0.282454 2 6 0 -0.699676 0.094708 -0.270844 3 6 0 1.648789 -0.526461 0.394644 4 6 0 0.151400 -0.921108 0.491076 5 6 0 1.863159 0.877270 -0.262225 6 6 0 0.845267 1.852702 0.259297 7 1 0 -1.265495 2.050355 0.663521 8 1 0 -0.021001 -1.949294 0.113664 9 1 0 2.892809 1.226140 -0.068836 10 1 0 1.198614 2.816498 0.605869 11 7 0 2.372712 -1.620159 -0.302656 12 1 0 3.352728 -1.395120 -0.439639 13 1 0 1.974204 -1.816641 -1.215814 14 1 0 -0.460308 0.066522 -1.365862 15 1 0 1.774432 0.806735 -1.365760 16 1 0 -0.156401 -0.961729 1.554731 17 1 0 2.067741 -0.473493 1.435046 18 17 0 -2.434474 -0.337349 -0.183334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501325 0.000000 3 C 2.886572 2.518733 0.000000 4 C 2.466966 1.528638 1.551522 0.000000 5 C 2.436167 2.679664 1.564573 2.594560 0.000000 6 C 1.339975 2.399675 2.514832 2.868657 1.503182 7 H 1.083120 2.240032 3.899400 3.296501 3.467219 8 H 3.444196 2.187782 2.211697 1.108750 3.417720 9 H 3.357158 3.771856 2.198638 3.526967 1.104214 10 H 2.146198 3.432241 3.379741 3.883238 2.226166 11 N 4.214243 3.518714 1.485418 2.460265 2.549202 12 H 4.803018 4.320887 2.086625 3.367405 2.722875 13 H 4.339655 3.419920 2.089027 2.652935 2.859863 14 H 2.162072 1.121230 2.810570 2.190392 2.697004 15 H 2.835920 2.797684 2.211836 3.011231 1.109341 16 H 2.754804 2.178056 2.189514 1.108041 3.280528 17 H 3.370972 3.300228 1.122837 2.182613 2.178793 18 Cl 2.730518 1.789932 4.128300 2.735388 4.466674 6 7 8 9 10 6 C 0.000000 7 H 2.158188 0.000000 8 H 3.902153 4.224724 0.000000 9 H 2.166259 4.301995 4.313580 0.000000 10 H 1.083453 2.581110 4.943936 2.419662 0.000000 11 N 3.835315 5.257634 2.451838 2.902859 4.678446 12 H 4.162237 5.866536 3.463423 2.687010 4.844690 13 H 4.112728 5.383419 2.401239 3.379040 5.038457 14 H 2.745198 2.949969 2.538799 3.777616 3.768570 15 H 2.144343 3.860793 3.606656 1.763144 2.873680 16 H 3.256149 3.331215 1.752225 4.089061 4.124489 17 H 2.878890 4.251531 2.878694 2.414778 3.502422 18 Cl 3.968494 2.790127 2.917435 5.553157 4.875338 11 12 13 14 15 11 N 0.000000 12 H 1.014811 0.000000 13 H 1.015515 1.637211 0.000000 14 H 3.464289 4.187306 3.081503 0.000000 15 H 2.716237 2.863020 2.635241 2.354141 0.000000 16 H 3.206217 4.059474 3.598092 3.111193 3.922352 17 H 2.104153 2.452556 2.973189 3.811526 3.093465 18 Cl 4.976834 5.888657 4.763482 2.336411 4.519066 16 17 18 16 H 0.000000 17 H 2.280242 0.000000 18 Cl 2.932633 4.786191 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8697996 1.1676608 0.8894277 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4371350127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000545 0.000390 -0.000403 Rot= 1.000000 -0.000127 0.000275 0.000011 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112227874681E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.13D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.20D-03 Max=1.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.07D-04 Max=1.38D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.83D-05 Max=3.63D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.63D-06 Max=7.18D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.55D-06 Max=1.13D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.17D-07 Max=2.07D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.17D-08 Max=3.56D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.52D-09 Max=3.97D-08 NDo= 57 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 -0.000174513 0.001181095 -0.003538042 2 6 -0.000792971 0.000539827 -0.001696455 3 6 0.000311242 -0.001101198 0.000681955 4 6 -0.000278111 0.000745157 -0.001457621 5 6 0.001596089 -0.000633597 0.002912761 6 6 0.000137625 -0.000755412 0.000258600 7 1 0.000058448 0.000197097 -0.000651492 8 1 -0.000025582 0.000070504 -0.000141306 9 1 0.000058922 -0.000058541 0.000467575 10 1 -0.000002440 -0.000073474 0.000074417 11 7 0.001672316 0.000718387 -0.001394771 12 1 0.000075801 0.000018914 0.000219226 13 1 0.000401758 0.000422731 -0.000101097 14 1 -0.000204909 -0.000052447 -0.000144422 15 1 0.000362177 0.000015524 0.000247841 16 1 -0.000094775 0.000081643 -0.000145482 17 1 -0.000089944 -0.000307959 0.000056928 18 17 -0.003011133 -0.001008250 0.004351386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351386 RMS 0.001139961 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 = 0.000000091 at pt 23 Maximum DWI gradient std dev = 0.017128375 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28144 NET REACTION COORDINATE UP TO THIS POINT = 7.34113 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438435 1.470145 0.263234 2 6 0 -0.703191 0.096395 -0.280562 3 6 0 1.649497 -0.531634 0.397700 4 6 0 0.149600 -0.918528 0.482557 5 6 0 1.871854 0.875128 -0.246161 6 6 0 0.846549 1.850021 0.260247 7 1 0 -1.268501 2.064656 0.625387 8 1 0 -0.022376 -1.946306 0.103590 9 1 0 2.898485 1.223833 -0.035757 10 1 0 1.197121 2.814091 0.609867 11 7 0 2.378958 -1.617103 -0.308052 12 1 0 3.362101 -1.393560 -0.424837 13 1 0 1.994492 -1.793950 -1.231101 14 1 0 -0.472104 0.062225 -1.376594 15 1 0 1.799772 0.809843 -1.351615 16 1 0 -0.163247 -0.958799 1.545056 17 1 0 2.061853 -0.491553 1.441354 18 17 0 -2.439312 -0.338800 -0.174873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501000 0.000000 3 C 2.895628 2.527766 0.000000 4 C 2.469747 1.529599 1.551316 0.000000 5 C 2.439460 2.690439 1.563003 2.591214 0.000000 6 C 1.339963 2.401952 2.517121 2.863569 1.502703 7 H 1.083332 2.239280 3.912452 3.306176 3.469352 8 H 3.445393 2.187169 2.209742 1.108837 3.416273 9 H 3.359330 3.781946 2.197617 3.523455 1.104462 10 H 2.145085 3.433646 3.382830 3.878912 2.224327 11 N 4.218433 3.526538 1.486083 2.466396 2.544052 12 H 4.808151 4.332133 2.086263 3.371822 2.720240 13 H 4.336644 3.428471 2.089367 2.665823 2.847652 14 H 2.161575 1.120649 2.828778 2.191994 2.726321 15 H 2.837834 2.814424 2.209581 3.012395 1.109724 16 H 2.760175 2.176662 2.187450 1.108331 3.273130 17 H 3.389346 3.310006 1.122878 2.181355 2.179821 18 Cl 2.732714 1.792953 4.133205 2.733269 4.479381 6 7 8 9 10 6 C 0.000000 7 H 2.157043 0.000000 8 H 3.897650 4.232366 0.000000 9 H 2.165680 4.302077 4.312845 0.000000 10 H 1.083774 2.577050 4.940129 2.416690 0.000000 11 N 3.833039 5.265987 2.458502 2.900857 4.677050 12 H 4.161509 5.874070 3.469790 2.686460 4.843767 13 H 4.101270 5.383540 2.423296 3.369431 5.025834 14 H 2.759403 2.941412 2.535232 3.808943 3.782209 15 H 2.142125 3.859714 3.610291 1.763531 2.868381 16 H 3.249599 3.347934 1.752951 4.078855 4.118238 17 H 2.890492 4.276829 2.872269 2.413371 3.516591 18 Cl 3.972046 2.790665 2.916024 5.563564 4.876493 11 12 13 14 15 11 N 0.000000 12 H 1.014977 0.000000 13 H 1.015435 1.637293 0.000000 14 H 3.477137 4.210259 3.090412 0.000000 15 H 2.704543 2.855657 2.613844 2.391856 0.000000 16 H 3.214060 4.061720 3.613911 3.110293 3.920745 17 H 2.104243 2.446820 2.973683 3.829940 3.092409 18 Cl 4.986735 5.901812 4.784526 2.339842 4.546859 16 17 18 16 H 0.000000 17 H 2.275992 0.000000 18 Cl 2.919422 4.784977 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8771813 1.1631103 0.8865409 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3259284386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000469 0.000293 -0.000389 Rot= 1.000000 -0.000164 0.000327 -0.000002 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118272435865E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.15D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.20D-03 Max=1.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.07D-04 Max=1.37D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.82D-05 Max=3.52D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.61D-06 Max=6.94D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.55D-06 Max=1.13D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.18D-07 Max=2.02D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.17D-08 Max=3.58D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.51D-09 Max=3.96D-08 NDo= 57 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 -0.000015052 0.000642106 -0.003031386 2 6 -0.000467315 0.000140523 -0.001614229 3 6 0.000017764 -0.000738198 0.000396959 4 6 -0.000295020 0.000239745 -0.001448472 5 6 0.001393466 -0.000149436 0.002600326 6 6 -0.000015978 -0.000357907 0.000061140 7 1 0.000053485 0.000104130 -0.000538340 8 1 -0.000008833 0.000027970 -0.000150152 9 1 -0.000003140 -0.000043608 0.000462022 10 1 -0.000046630 -0.000023067 0.000033289 11 7 0.000960019 0.000547849 -0.001023256 12 1 0.000001973 -0.000026981 0.000195003 13 1 0.000322494 0.000342016 -0.000034625 14 1 -0.000163100 -0.000070849 -0.000131172 15 1 0.000368057 0.000073014 0.000265846 16 1 -0.000090912 0.000011392 -0.000144416 17 1 -0.000110140 -0.000236140 0.000026073 18 17 -0.001901138 -0.000482560 0.004075391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075391 RMS 0.000944173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 75 Maximum DWI gradient std dev = 0.021671559 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28207 NET REACTION COORDINATE UP TO THIS POINT = 7.62320 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439117 1.472962 0.243929 2 6 0 -0.705698 0.096462 -0.291146 3 6 0 1.649087 -0.535852 0.400081 4 6 0 0.147659 -0.917961 0.472787 5 6 0 1.880655 0.874818 -0.229245 6 6 0 0.846878 1.848645 0.260222 7 1 0 -1.271551 2.075328 0.588099 8 1 0 -0.022638 -1.945142 0.091034 9 1 0 2.903291 1.222890 0.002020 10 1 0 1.192717 2.814134 0.611571 11 7 0 2.383056 -1.614310 -0.312695 12 1 0 3.369252 -1.394386 -0.409598 13 1 0 2.012588 -1.772351 -1.244743 14 1 0 -0.483132 0.056499 -1.388149 15 1 0 1.828836 0.816165 -1.336484 16 1 0 -0.170728 -0.959827 1.533875 17 1 0 2.054207 -0.508262 1.447066 18 17 0 -2.442913 -0.339496 -0.165710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500708 0.000000 3 C 2.901778 2.534290 0.000000 4 C 2.472488 1.529989 1.550993 0.000000 5 C 2.441928 2.701646 1.561943 2.590402 0.000000 6 C 1.339846 2.405129 2.519708 2.861504 1.502202 7 H 1.083626 2.238119 3.922211 3.314700 3.470689 8 H 3.446777 2.186499 2.208228 1.108980 3.417204 9 H 3.360468 3.792042 2.196509 3.521132 1.104727 10 H 2.144011 3.435785 3.387538 3.878137 2.222876 11 N 4.219684 3.530949 1.486550 2.469591 2.540694 12 H 4.811700 4.340723 2.086056 3.374055 2.719878 13 H 4.331173 3.433786 2.089619 2.675416 2.838335 14 H 2.161478 1.120066 2.845172 2.193298 2.756845 15 H 2.841249 2.834531 2.208149 3.017783 1.110002 16 H 2.766669 2.175463 2.185628 1.108617 3.268438 17 H 3.404328 3.317249 1.122969 2.179907 2.180149 18 Cl 2.732766 1.795470 4.135594 2.730085 4.491307 6 7 8 9 10 6 C 0.000000 7 H 2.155605 0.000000 8 H 3.895832 4.239226 0.000000 9 H 2.164964 4.301098 4.313399 0.000000 10 H 1.084076 2.572742 4.939510 2.414472 0.000000 11 N 3.831466 5.270769 2.461668 2.901618 4.677851 12 H 4.162725 5.879743 3.472590 2.690108 4.846828 13 H 4.090894 5.380476 2.440554 3.364407 5.015370 14 H 2.774499 2.933059 2.531127 3.841992 3.796302 15 H 2.140029 3.860300 3.618091 1.763937 2.862071 16 H 3.247342 3.364293 1.753444 4.069450 4.117330 17 H 2.901939 4.298072 2.866484 2.409562 3.532497 18 Cl 3.973929 2.787776 2.915776 5.572350 4.875178 11 12 13 14 15 11 N 0.000000 12 H 1.015056 0.000000 13 H 1.015352 1.637334 0.000000 14 H 3.487583 4.231252 3.097398 0.000000 15 H 2.694905 2.849305 2.596651 2.434124 0.000000 16 H 3.218692 4.061698 3.625987 3.109460 3.923183 17 H 2.104338 2.441672 2.974137 3.846490 3.090801 18 Cl 4.993669 5.912152 4.803007 2.343483 4.577565 16 17 18 16 H 0.000000 17 H 2.271955 0.000000 18 Cl 2.904518 4.780545 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8834234 1.1598620 0.8842569 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2344917033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000386 0.000200 -0.000396 Rot= 1.000000 -0.000190 0.000352 -0.000012 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123410984311E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.17D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.20D-03 Max=1.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.06D-04 Max=1.36D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=3.40D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.60D-06 Max=6.72D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.56D-06 Max=1.11D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.18D-07 Max=1.96D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=5.17D-08 Max=3.58D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.50D-09 Max=3.95D-08 NDo= 57 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 0.000012575 0.000343072 -0.002578175 2 6 -0.000300932 -0.000050940 -0.001454254 3 6 -0.000080483 -0.000509843 0.000282561 4 6 -0.000242161 -0.000007679 -0.001381348 5 6 0.001194889 0.000062248 0.002302249 6 6 -0.000115276 -0.000195037 -0.000088271 7 1 0.000045951 0.000054763 -0.000449007 8 1 0.000007293 0.000010943 -0.000154119 9 1 -0.000060553 -0.000038422 0.000426189 10 1 -0.000065985 -0.000002638 0.000000795 11 7 0.000554159 0.000439706 -0.000790248 12 1 -0.000035618 -0.000048816 0.000162132 13 1 0.000258554 0.000282184 0.000001547 14 1 -0.000136000 -0.000071529 -0.000114903 15 1 0.000349220 0.000089419 0.000284474 16 1 -0.000080896 -0.000030809 -0.000140289 17 1 -0.000109605 -0.000187105 0.000010264 18 17 -0.001195131 -0.000139517 0.003680402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680402 RMS 0.000806402 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 = 0.000000095 at pt 73 Maximum DWI gradient std dev = 0.026048415 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28258 NET REACTION COORDINATE UP TO THIS POINT = 7.90578 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439722 1.474598 0.224901 2 6 0 -0.707624 0.095544 -0.301981 3 6 0 1.648171 -0.539443 0.402216 4 6 0 0.145859 -0.918656 0.462243 5 6 0 1.889228 0.875467 -0.211861 6 6 0 0.846416 1.847918 0.259332 7 1 0 -1.274645 2.083709 0.551803 8 1 0 -0.021833 -1.944984 0.076516 9 1 0 2.906910 1.222854 0.042360 10 1 0 1.186488 2.815618 0.611140 11 7 0 2.385817 -1.611674 -0.316868 12 1 0 3.374802 -1.396684 -0.394825 13 1 0 2.028832 -1.751662 -1.256957 14 1 0 -0.493693 0.050116 -1.399939 15 1 0 1.859851 0.823973 -1.320483 16 1 0 -0.178380 -0.963831 1.521707 17 1 0 2.045785 -0.524035 1.452428 18 17 0 -2.445613 -0.339590 -0.156250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500389 0.000000 3 C 2.906389 2.539463 0.000000 4 C 2.475258 1.530056 1.550596 0.000000 5 C 2.444121 2.712940 1.561144 2.590874 0.000000 6 C 1.339666 2.408512 2.522444 2.861099 1.501712 7 H 1.083964 2.236797 3.930160 3.322657 3.471760 8 H 3.448215 2.185709 2.206929 1.109168 3.419102 9 H 3.361048 3.801875 2.195361 3.519342 1.104981 10 H 2.142913 3.438060 3.393116 3.879418 2.221567 11 N 4.219272 3.533297 1.486904 2.470769 2.538405 12 H 4.814448 4.347593 2.085998 3.374781 2.720860 13 H 4.324166 3.436909 2.089792 2.682375 2.830817 14 H 2.161519 1.119528 2.860581 2.194372 2.787660 15 H 2.845972 2.856551 2.207126 3.025332 1.110206 16 H 2.774157 2.174446 2.183954 1.108890 3.265468 17 H 3.417470 3.323114 1.123067 2.178511 2.180132 18 Cl 2.731328 1.797550 4.136532 2.726459 4.502255 6 7 8 9 10 6 C 0.000000 7 H 2.154074 0.000000 8 H 3.895303 4.245680 0.000000 9 H 2.164121 4.299536 4.314383 0.000000 10 H 1.084371 2.568343 4.940566 2.412522 0.000000 11 N 3.830214 5.273464 2.462240 2.904329 4.679798 12 H 4.165105 5.884436 3.472740 2.696670 4.852234 13 H 4.080958 5.375374 2.453722 3.362586 5.005934 14 H 2.789474 2.924839 2.526459 3.875518 3.809915 15 H 2.138067 3.862312 3.627597 1.764307 2.855037 16 H 3.248036 3.380830 1.753780 4.060675 4.120223 17 H 2.913439 4.317026 2.861341 2.404464 3.549569 18 Cl 3.974337 2.782964 2.916535 5.579443 4.872001 11 12 13 14 15 11 N 0.000000 12 H 1.015081 0.000000 13 H 1.015284 1.637350 0.000000 14 H 3.496594 4.250734 3.103222 0.000000 15 H 2.686309 2.843103 2.581954 2.478777 0.000000 16 H 3.221051 4.060241 3.635030 3.108622 3.927936 17 H 2.104516 2.437241 2.974579 3.861942 3.088808 18 Cl 4.998671 5.920439 4.819353 2.347045 4.609375 16 17 18 16 H 0.000000 17 H 2.268288 0.000000 18 Cl 2.888869 4.774361 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8890153 1.1574633 0.8824220 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1581316736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000321 0.000129 -0.000408 Rot= 1.000000 -0.000206 0.000362 -0.000019 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127852178834E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.19D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.20D-03 Max=1.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.05D-04 Max=1.35D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=3.29D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.59D-06 Max=6.51D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.56D-06 Max=1.09D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.19D-07 Max=1.91D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.17D-08 Max=3.58D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.49D-09 Max=3.93D-08 NDo= 57 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 0.000015808 0.000190557 -0.002191538 2 6 -0.000215879 -0.000130097 -0.001261470 3 6 -0.000104738 -0.000377452 0.000223175 4 6 -0.000186014 -0.000120062 -0.001256732 5 6 0.001000668 0.000138582 0.002019098 6 6 -0.000157418 -0.000126171 -0.000173030 7 1 0.000042918 0.000028025 -0.000379422 8 1 0.000016827 0.000005662 -0.000147011 9 1 -0.000102292 -0.000038147 0.000376147 10 1 -0.000069472 0.000003592 -0.000019706 11 7 0.000355744 0.000370618 -0.000640263 12 1 -0.000051445 -0.000053659 0.000129940 13 1 0.000211596 0.000234749 0.000022624 14 1 -0.000117031 -0.000066314 -0.000096707 15 1 0.000314807 0.000088390 0.000292799 16 1 -0.000067879 -0.000050805 -0.000131661 17 1 -0.000101100 -0.000153077 -0.000000370 18 17 -0.000785100 0.000055609 0.003234128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234128 RMS 0.000693554 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 = 0.000000114 at pt 73 Maximum DWI gradient std dev = 0.030707923 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28284 NET REACTION COORDINATE UP TO THIS POINT = 8.18861 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440309 1.475555 0.206126 2 6 0 -0.709269 0.094049 -0.312745 3 6 0 1.647022 -0.542724 0.404243 4 6 0 0.144232 -0.920121 0.451308 5 6 0 1.897429 0.876541 -0.194163 6 6 0 0.845431 1.847495 0.257796 7 1 0 -1.277649 2.090809 0.516100 8 1 0 -0.020284 -1.945372 0.060775 9 1 0 2.909296 1.223260 0.084108 10 1 0 1.179278 2.817898 0.609028 11 7 0 2.387964 -1.609063 -0.320810 12 1 0 3.379370 -1.399560 -0.380851 13 1 0 2.043905 -1.731707 -1.268058 14 1 0 -0.504078 0.043370 -1.411648 15 1 0 1.891787 0.832420 -1.303645 16 1 0 -0.185937 -0.969790 1.509013 17 1 0 2.037037 -0.539317 1.457513 18 17 0 -2.447767 -0.339246 -0.146696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500042 0.000000 3 C 2.910266 2.543945 0.000000 4 C 2.478117 1.529961 1.550168 0.000000 5 C 2.446236 2.724193 1.560482 2.591973 0.000000 6 C 1.339454 2.411884 2.525300 2.861612 1.501239 7 H 1.084324 2.235418 3.937221 3.330412 3.472757 8 H 3.449679 2.184824 2.205743 1.109379 3.421375 9 H 3.361309 3.811381 2.194201 3.517740 1.105226 10 H 2.141793 3.440295 3.399191 3.881878 2.220299 11 N 4.218016 3.534615 1.487205 2.470858 2.536709 12 H 4.816718 4.353444 2.086042 3.374680 2.722432 13 H 4.316372 3.438891 2.089925 2.687684 2.824475 14 H 2.161576 1.119044 2.875447 2.195274 2.818453 15 H 2.851614 2.879681 2.206312 3.034008 1.110373 16 H 2.782433 2.173576 2.182348 1.109153 3.263459 17 H 3.429712 3.328237 1.123166 2.177193 2.179949 18 Cl 2.729079 1.799359 4.136694 2.722772 4.512329 6 7 8 9 10 6 C 0.000000 7 H 2.152531 0.000000 8 H 3.895397 4.251946 0.000000 9 H 2.163187 4.297646 4.315461 0.000000 10 H 1.084666 2.563939 4.942496 2.410679 0.000000 11 N 3.829098 5.275053 2.461375 2.908230 4.682255 12 H 4.167983 5.888550 3.471396 2.704873 4.858726 13 H 4.071272 5.369131 2.464209 3.362898 4.996993 14 H 2.804119 2.916613 2.521345 3.909034 3.822934 15 H 2.136197 3.865273 3.637827 1.764636 2.847474 16 H 3.250594 3.397791 1.754022 4.052196 4.125575 17 H 2.925084 4.334855 2.856648 2.398699 3.567433 18 Cl 3.973739 2.777344 2.918109 5.585053 4.867662 11 12 13 14 15 11 N 0.000000 12 H 1.015078 0.000000 13 H 1.015232 1.637353 0.000000 14 H 3.504906 4.269163 3.108654 0.000000 15 H 2.678245 2.836580 2.568882 2.524763 0.000000 16 H 3.222094 4.058042 3.642092 3.107728 3.933948 17 H 2.104742 2.433404 2.974992 3.876709 3.086544 18 Cl 5.002703 5.927446 4.834410 2.350410 4.641450 16 17 18 16 H 0.000000 17 H 2.264856 0.000000 18 Cl 2.873123 4.767282 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8941819 1.1555261 0.8808657 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0902079105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000278 0.000080 -0.000417 Rot= 1.000000 -0.000213 0.000364 -0.000024 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131679009213E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.20D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.19D-03 Max=1.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.04D-04 Max=1.34D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=3.19D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.58D-06 Max=6.33D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.56D-06 Max=1.06D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.19D-07 Max=1.86D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.17D-08 Max=3.57D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.49D-09 Max=3.91D-08 NDo= 57 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 0.000021448 0.000113037 -0.001855406 2 6 -0.000170455 -0.000154541 -0.001064282 3 6 -0.000102311 -0.000296030 0.000179031 4 6 -0.000141009 -0.000162126 -0.001099168 5 6 0.000821349 0.000153018 0.001747257 6 6 -0.000163921 -0.000099548 -0.000210290 7 1 0.000044776 0.000011296 -0.000322886 8 1 0.000020840 0.000004904 -0.000131786 9 1 -0.000130858 -0.000040235 0.000320905 10 1 -0.000064561 0.000003357 -0.000030743 11 7 0.000267554 0.000325307 -0.000534483 12 1 -0.000056317 -0.000049061 0.000101005 13 1 0.000175945 0.000195245 0.000036706 14 1 -0.000102275 -0.000059481 -0.000078003 15 1 0.000273703 0.000080556 0.000292315 16 1 -0.000054469 -0.000056604 -0.000119171 17 1 -0.000089935 -0.000127307 -0.000009458 18 17 -0.000549505 0.000158213 0.002778457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778457 RMS 0.000592182 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 = 0.000000126 at pt 72 Maximum DWI gradient std dev = 0.036110055 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28293 NET REACTION COORDINATE UP TO THIS POINT = 8.47154 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440853 1.476103 0.187502 2 6 0 -0.710808 0.092184 -0.323304 3 6 0 1.645757 -0.545888 0.406193 4 6 0 0.142752 -0.922067 0.440238 5 6 0 1.905227 0.877754 -0.176208 6 6 0 0.844126 1.847179 0.255791 7 1 0 -1.280432 2.097199 0.480608 8 1 0 -0.018263 -1.946078 0.044415 9 1 0 2.910481 1.223802 0.126730 10 1 0 1.171590 2.820587 0.605627 11 7 0 2.389952 -1.606364 -0.324676 12 1 0 3.383371 -1.402375 -0.367822 13 1 0 2.058276 -1.712361 -1.278281 14 1 0 -0.514476 0.036324 -1.423135 15 1 0 1.924168 0.841141 -1.285966 16 1 0 -0.193263 -0.976948 1.496110 17 1 0 2.028166 -0.554407 1.462329 18 17 0 -2.449621 -0.338569 -0.137139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499677 0.000000 3 C 2.913798 2.548078 0.000000 4 C 2.481066 1.529793 1.549740 0.000000 5 C 2.448346 2.735397 1.559895 2.593391 0.000000 6 C 1.339228 2.415197 2.528241 2.862633 1.500781 7 H 1.084694 2.234016 3.943859 3.338120 3.473740 8 H 3.451142 2.183884 2.204626 1.109595 3.423816 9 H 3.361368 3.820580 2.193041 3.516158 1.105467 10 H 2.140663 3.442458 3.405548 3.885012 2.219028 11 N 4.216325 3.535503 1.487483 2.470479 2.535319 12 H 4.818580 4.358668 2.086138 3.374206 2.724080 13 H 4.308187 3.440376 2.090044 2.692045 2.818987 14 H 2.161606 1.118613 2.889986 2.196046 2.849174 15 H 2.857904 2.903576 2.205621 3.043374 1.110524 16 H 2.791275 2.172823 2.180762 1.109407 3.261935 17 H 3.441542 3.332948 1.123268 2.175921 2.179679 18 Cl 2.726459 1.801021 4.136461 2.719233 4.521688 6 7 8 9 10 6 C 0.000000 7 H 2.150999 0.000000 8 H 3.895792 4.258101 0.000000 9 H 2.162194 4.295556 4.316533 0.000000 10 H 1.084961 2.559557 4.944877 2.408901 0.000000 11 N 3.827986 5.276038 2.459905 2.912826 4.684844 12 H 4.170882 5.892190 3.469389 2.713855 4.865489 13 H 4.061756 5.362220 2.473087 3.364723 4.988280 14 H 2.818473 2.908286 2.515919 3.942400 3.835468 15 H 2.134390 3.868840 3.648498 1.764923 2.839491 16 H 3.254267 3.415195 1.754211 4.043727 4.132439 17 H 2.936886 4.352196 2.852210 2.392558 3.585839 18 Cl 3.972488 2.771566 2.920368 5.589394 4.862627 11 12 13 14 15 11 N 0.000000 12 H 1.015063 0.000000 13 H 1.015188 1.637347 0.000000 14 H 3.512939 4.286811 3.114150 0.000000 15 H 2.670452 2.829420 2.557032 2.571679 0.000000 16 H 3.222488 4.055556 3.647945 3.106748 3.940673 17 H 2.104968 2.430038 2.975350 3.891001 3.084071 18 Cl 5.006390 5.933691 4.848777 2.353533 4.673495 16 17 18 16 H 0.000000 17 H 2.261510 0.000000 18 Cl 2.857653 4.759775 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8990798 1.1537995 0.8794751 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0262564134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000251 0.000046 -0.000421 Rot= 1.000000 -0.000215 0.000363 -0.000027 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134935603242E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.22D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.19D-03 Max=1.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.03D-04 Max=1.33D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=3.10D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.57D-06 Max=6.16D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.56D-06 Max=1.05D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.20D-07 Max=1.81D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 38 RMS=5.17D-08 Max=3.57D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.48D-09 Max=3.91D-08 NDo= 57 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 0.000031042 0.000070077 -0.001554315 2 6 -0.000142569 -0.000154287 -0.000877184 3 6 -0.000089122 -0.000237770 0.000140512 4 6 -0.000105549 -0.000167967 -0.000929192 5 6 0.000661752 0.000142953 0.001485904 6 6 -0.000152345 -0.000092040 -0.000219122 7 1 0.000049354 -0.000001321 -0.000273983 8 1 0.000021595 0.000005488 -0.000112393 9 1 -0.000150895 -0.000043197 0.000264725 10 1 -0.000056032 0.000000349 -0.000035585 11 7 0.000226125 0.000291273 -0.000451405 12 1 -0.000055697 -0.000040467 0.000075570 13 1 0.000146268 0.000161121 0.000046617 14 1 -0.000089498 -0.000052412 -0.000059884 15 1 0.000230917 0.000070411 0.000286807 16 1 -0.000041974 -0.000054435 -0.000104305 17 1 -0.000077971 -0.000105873 -0.000017805 18 17 -0.000405402 0.000208098 0.002335035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335035 RMS 0.000498254 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 = 0.000000134 at pt 72 Maximum DWI gradient std dev = 0.042845686 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28296 NET REACTION COORDINATE UP TO THIS POINT = 8.75450 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441323 1.476358 0.168944 2 6 0 -0.712328 0.090031 -0.333606 3 6 0 1.644434 -0.549033 0.408072 4 6 0 0.141393 -0.924333 0.429204 5 6 0 1.912627 0.878974 -0.158006 6 6 0 0.842618 1.846861 0.253419 7 1 0 -1.282911 2.103133 0.445088 8 1 0 -0.015933 -1.947004 0.027878 9 1 0 2.910493 1.224323 0.170004 10 1 0 1.163681 2.823468 0.601191 11 7 0 2.392009 -1.603499 -0.328568 12 1 0 3.387028 -1.404735 -0.355868 13 1 0 2.072121 -1.693556 -1.287782 14 1 0 -0.524978 0.028944 -1.434335 15 1 0 1.956810 0.849991 -1.267419 16 1 0 -0.200285 -0.984805 1.483212 17 1 0 2.019297 -0.569475 1.466864 18 17 0 -2.451317 -0.337616 -0.127628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499301 0.000000 3 C 2.917152 2.552022 0.000000 4 C 2.484072 1.529592 1.549331 0.000000 5 C 2.450478 2.746571 1.559351 2.594995 0.000000 6 C 1.338996 2.418451 2.531232 2.863936 1.500332 7 H 1.085068 2.232601 3.950279 3.345810 3.474731 8 H 3.452574 2.182922 2.203563 1.109806 3.426375 9 H 3.361279 3.829500 2.191888 3.514515 1.105709 10 H 2.139528 3.444551 3.412064 3.888530 2.217737 11 N 4.214358 3.536238 1.487753 2.469971 2.534082 12 H 4.820000 4.363432 2.086256 3.373613 2.725497 13 H 4.299745 3.441626 2.090161 2.695822 2.814204 14 H 2.161599 1.118229 2.904285 2.196717 2.879841 15 H 2.864702 2.928113 2.205021 3.053275 1.110671 16 H 2.800486 2.172161 2.179177 1.109655 3.260623 17 H 3.453213 3.337426 1.123379 2.174669 2.179354 18 Cl 2.723698 1.802607 4.136042 2.715961 4.530454 6 7 8 9 10 6 C 0.000000 7 H 2.149485 0.000000 8 H 3.896330 4.264142 0.000000 9 H 2.161162 4.293322 4.317578 0.000000 10 H 1.085260 2.555204 4.947482 2.407185 0.000000 11 N 3.826788 5.276619 2.458299 2.917872 4.687354 12 H 4.173503 5.895337 3.467197 2.723155 4.872057 13 H 4.052349 5.354804 2.480961 3.367792 4.979658 14 H 2.832605 2.899820 2.510291 3.975588 3.847636 15 H 2.132633 3.872834 3.659602 1.765169 2.831143 16 H 3.258584 3.432949 1.754369 4.035059 4.140207 17 H 2.948847 4.369375 2.847882 2.386166 3.604654 18 Cl 3.970786 2.765941 2.923253 5.592606 4.857143 11 12 13 14 15 11 N 0.000000 12 H 1.015044 0.000000 13 H 1.015150 1.637333 0.000000 14 H 3.520853 4.303756 3.119841 0.000000 15 H 2.662790 2.821389 2.546240 2.619399 0.000000 16 H 3.222626 4.053070 3.653022 3.105671 3.947848 17 H 2.105160 2.427077 2.975639 3.904920 3.081411 18 Cl 5.010054 5.939453 4.862717 2.356402 4.705435 16 17 18 16 H 0.000000 17 H 2.258166 0.000000 18 Cl 2.842675 4.752110 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9038167 1.1521467 0.8781919 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9639979996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000233 0.000022 -0.000420 Rot= 1.000000 -0.000214 0.000361 -0.000030 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137657503077E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.23D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.19D-03 Max=1.12D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.02D-04 Max=1.32D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=3.01D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.56D-06 Max=6.01D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.57D-06 Max=1.04D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.20D-07 Max=1.77D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 38 RMS=5.17D-08 Max=3.56D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.47D-09 Max=3.99D-08 NDo= 57 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 0.000041580 0.000043032 -0.001279212 2 6 -0.000121089 -0.000143146 -0.000705528 3 6 -0.000071004 -0.000189248 0.000106085 4 6 -0.000076504 -0.000155313 -0.000758852 5 6 0.000522208 0.000126091 0.001236121 6 6 -0.000132692 -0.000091808 -0.000212113 7 1 0.000054760 -0.000012127 -0.000229748 8 1 0.000020635 0.000006217 -0.000091516 9 1 -0.000165689 -0.000046246 0.000209589 10 1 -0.000046413 -0.000003688 -0.000036676 11 7 0.000197553 0.000260323 -0.000380942 12 1 -0.000052216 -0.000031129 0.000053487 13 1 0.000119562 0.000131026 0.000053076 14 1 -0.000077500 -0.000045453 -0.000042920 15 1 0.000188754 0.000059838 0.000279023 16 1 -0.000030850 -0.000048154 -0.000088391 17 1 -0.000065878 -0.000086889 -0.000025404 18 17 -0.000305217 0.000226674 0.001913922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913922 RMS 0.000410763 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 = 0.000000140 at pt 72 Maximum DWI gradient std dev = 0.051767442 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28296 NET REACTION COORDINATE UP TO THIS POINT = 9.03747 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441699 1.476355 0.150395 2 6 0 -0.713853 0.087604 -0.343627 3 6 0 1.643092 -0.552199 0.409887 4 6 0 0.140151 -0.926823 0.418355 5 6 0 1.919643 0.880150 -0.139541 6 6 0 0.840963 1.846486 0.250733 7 1 0 -1.285050 2.108700 0.409401 8 1 0 -0.013386 -1.948116 0.011530 9 1 0 2.909328 1.224763 0.213876 10 1 0 1.155662 2.826440 0.595846 11 7 0 2.394196 -1.600426 -0.332581 12 1 0 3.390430 -1.406427 -0.345158 13 1 0 2.085392 -1.675249 -1.296686 14 1 0 -0.535585 0.021156 -1.445206 15 1 0 1.989668 0.858933 -1.247948 16 1 0 -0.206957 -0.993011 1.470501 17 1 0 2.010555 -0.584625 1.471099 18 17 0 -2.452917 -0.336412 -0.118198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498917 0.000000 3 C 2.920397 2.555841 0.000000 4 C 2.487089 1.529379 1.548951 0.000000 5 C 2.452643 2.757731 1.558838 2.596728 0.000000 6 C 1.338763 2.421648 2.534252 2.865393 1.499890 7 H 1.085442 2.231175 3.956564 3.353457 3.475734 8 H 3.453944 2.181959 2.202542 1.110009 3.429069 9 H 3.361059 3.838148 2.190746 3.512760 1.105956 10 H 2.138391 3.446580 3.418679 3.892267 2.216417 11 N 4.212143 3.536882 1.488017 2.469487 2.532928 12 H 4.820915 4.367754 2.086382 3.373024 2.726524 13 H 4.291018 3.442636 2.090278 2.699161 2.810076 14 H 2.161565 1.117888 2.918346 2.197304 2.910460 15 H 2.871954 2.953264 2.204501 3.063691 1.110819 16 H 2.809902 2.171574 2.177590 1.109899 3.259355 17 H 3.464887 3.341784 1.123499 2.173426 2.178989 18 Cl 2.720894 1.804149 4.135545 2.713020 4.538696 6 7 8 9 10 6 C 0.000000 7 H 2.147990 0.000000 8 H 3.896939 4.270033 0.000000 9 H 2.160101 4.290965 4.318607 0.000000 10 H 1.085563 2.550879 4.950200 2.405539 0.000000 11 N 3.825440 5.276836 2.456777 2.923298 4.689679 12 H 4.175682 5.897931 3.465057 2.732607 4.878201 13 H 4.042985 5.346857 2.488122 3.372053 4.971044 14 H 2.846564 2.891212 2.504556 4.008573 3.859512 15 H 2.130922 3.877176 3.671244 1.765371 2.822450 16 H 3.263237 3.450917 1.754507 4.026023 4.148488 17 H 2.961003 4.386594 2.843552 2.379556 3.623848 18 Cl 3.968728 2.760589 2.926727 5.594749 4.851323 11 12 13 14 15 11 N 0.000000 12 H 1.015025 0.000000 13 H 1.015115 1.637314 0.000000 14 H 3.528609 4.319919 3.125599 0.000000 15 H 2.655182 2.812299 2.536458 2.667899 0.000000 16 H 3.222740 4.050769 3.657545 3.104494 3.955354 17 H 2.105301 2.424501 2.975852 3.918499 3.078557 18 Cl 5.013801 5.944843 4.876225 2.359018 4.737272 16 17 18 16 H 0.000000 17 H 2.254803 0.000000 18 Cl 2.828326 4.744477 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9084437 1.1505096 0.8769958 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9026009039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000219 0.000003 -0.000415 Rot= 1.000000 -0.000211 0.000357 -0.000032 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139879291055E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.25D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.19D-03 Max=1.12D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.02D-04 Max=1.32D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=2.94D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.56D-06 Max=5.87D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.57D-06 Max=1.04D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.21D-07 Max=1.72D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 38 RMS=5.17D-08 Max=3.56D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.47D-09 Max=4.05D-08 NDo= 57 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 0.000050875 0.000024951 -0.001025993 2 6 -0.000101119 -0.000126380 -0.000550364 3 6 -0.000050607 -0.000145097 0.000075772 4 6 -0.000052277 -0.000132633 -0.000594019 5 6 0.000401609 0.000109756 0.000999417 6 6 -0.000109458 -0.000093005 -0.000196166 7 1 0.000060016 -0.000021863 -0.000188960 8 1 0.000018690 0.000006685 -0.000070622 9 1 -0.000177258 -0.000049141 0.000156347 10 1 -0.000036811 -0.000008009 -0.000035509 11 7 0.000166548 0.000228420 -0.000319343 12 1 -0.000047232 -0.000022740 0.000034627 13 1 0.000094708 0.000104393 0.000056376 14 1 -0.000065731 -0.000038622 -0.000027329 15 1 0.000148136 0.000049566 0.000270704 16 1 -0.000021229 -0.000039794 -0.000072209 17 1 -0.000053958 -0.000069578 -0.000032136 18 17 -0.000224900 0.000223094 0.001519408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519408 RMS 0.000329507 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 = 0.000000150 at pt 37 Maximum DWI gradient std dev = 0.064323513 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28296 NET REACTION COORDINATE UP TO THIS POINT = 9.32043 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441971 1.476099 0.131804 2 6 0 -0.715368 0.084886 -0.353342 3 6 0 1.641765 -0.555403 0.411654 4 6 0 0.139023 -0.929458 0.407878 5 6 0 1.926291 0.881276 -0.120761 6 6 0 0.839185 1.846038 0.247752 7 1 0 -1.286837 2.113920 0.373424 8 1 0 -0.010701 -1.949413 -0.004213 9 1 0 2.906957 1.225112 0.258408 10 1 0 1.147569 2.829467 0.589632 11 7 0 2.396451 -1.597122 -0.336843 12 1 0 3.393562 -1.407361 -0.335939 13 1 0 2.097856 -1.657380 -1.305140 14 1 0 -0.546216 0.012845 -1.455698 15 1 0 2.022780 0.867984 -1.227454 16 1 0 -0.213234 -1.001224 1.458197 17 1 0 2.002103 -0.599958 1.475005 18 17 0 -2.454433 -0.334985 -0.108893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498528 0.000000 3 C 2.923572 2.559544 0.000000 4 C 2.490076 1.529161 1.548601 0.000000 5 C 2.454846 2.768879 1.558355 2.598566 0.000000 6 C 1.338529 2.424789 2.537305 2.866922 1.499455 7 H 1.085815 2.229741 3.962759 3.361014 3.476754 8 H 3.455232 2.181014 2.201557 1.110200 3.431957 9 H 3.360706 3.846504 2.189619 3.510837 1.106209 10 H 2.137253 3.448545 3.425384 3.896116 2.215065 11 N 4.209626 3.537349 1.488279 2.469082 2.531837 12 H 4.821249 4.371546 2.086509 3.372489 2.727095 13 H 4.281848 3.443202 2.090395 2.702097 2.806593 14 H 2.161514 1.117583 2.932093 2.197818 2.941006 15 H 2.879649 2.979055 2.204059 3.074679 1.110970 16 H 2.819356 2.171048 2.176013 1.110138 3.257988 17 H 3.476737 3.346119 1.123629 2.172187 2.178594 18 Cl 2.718081 1.805656 4.135020 2.710436 4.546446 6 7 8 9 10 6 C 0.000000 7 H 2.146515 0.000000 8 H 3.897594 4.275723 0.000000 9 H 2.159014 4.288487 4.319643 0.000000 10 H 1.085871 2.546583 4.952973 2.403978 0.000000 11 N 3.823895 5.276639 2.455429 2.929154 4.691775 12 H 4.177337 5.899895 3.463073 2.742253 4.883839 13 H 4.033567 5.338204 2.494736 3.377586 4.962359 14 H 2.860363 2.882486 2.498808 4.041306 3.871129 15 H 2.129253 3.881846 3.683625 1.765529 2.813398 16 H 3.267975 3.468931 1.754630 4.016424 4.156969 17 H 2.973453 4.404060 2.839101 2.372710 3.643497 18 Cl 3.966355 2.755548 2.930727 5.595830 4.845216 11 12 13 14 15 11 N 0.000000 12 H 1.015008 0.000000 13 H 1.015081 1.637290 0.000000 14 H 3.535974 4.335055 3.131043 0.000000 15 H 2.647558 2.801971 2.527674 2.717185 0.000000 16 H 3.222998 4.048809 3.661654 3.103224 3.963132 17 H 2.105383 2.422308 2.975990 3.931726 3.075478 18 Cl 5.017572 5.949840 4.889077 2.361390 4.769041 16 17 18 16 H 0.000000 17 H 2.251447 0.000000 18 Cl 2.814715 4.737051 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9129476 1.1488824 0.8758924 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8421249846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000205 -0.000013 -0.000405 Rot= 1.000000 -0.000206 0.000353 -0.000034 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141636027857E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.26D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.18D-03 Max=1.12D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.01D-04 Max=1.32D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=2.89D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.55D-06 Max=5.74D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.57D-06 Max=1.03D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.21D-07 Max=1.68D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 38 RMS=5.17D-08 Max=3.56D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.46D-09 Max=4.11D-08 NDo= 57 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 0.000058164 0.000013787 -0.000793274 2 6 -0.000081000 -0.000105553 -0.000411239 3 6 -0.000029176 -0.000103535 0.000049623 4 6 -0.000032393 -0.000103515 -0.000437249 5 6 0.000298848 0.000096441 0.000777156 6 6 -0.000084240 -0.000093261 -0.000174849 7 1 0.000064901 -0.000030798 -0.000151292 8 1 0.000015991 0.000006649 -0.000050459 9 1 -0.000186965 -0.000051961 0.000105289 10 1 -0.000027619 -0.000012380 -0.000032922 11 7 0.000127665 0.000194370 -0.000265739 12 1 -0.000041486 -0.000016066 0.000018819 13 1 0.000071580 0.000081036 0.000056947 14 1 -0.000054002 -0.000031881 -0.000013217 15 1 0.000109375 0.000039832 0.000263105 16 1 -0.000013171 -0.000030288 -0.000055987 17 1 -0.000042390 -0.000053671 -0.000037961 18 17 -0.000154081 0.000200792 0.001153248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153248 RMS 0.000254605 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 = 0.000000190 at pt 43 Maximum DWI gradient std dev = 0.083111733 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28296 NET REACTION COORDINATE UP TO THIS POINT = 9.60339 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442127 1.475600 0.113099 2 6 0 -0.716818 0.081838 -0.362698 3 6 0 1.640494 -0.558658 0.413408 4 6 0 0.138010 -0.932126 0.398091 5 6 0 1.932596 0.882368 -0.101554 6 6 0 0.837299 1.845524 0.244479 7 1 0 -1.288276 2.118804 0.336976 8 1 0 -0.007999 -1.950913 -0.018679 9 1 0 2.903323 1.225390 0.303789 10 1 0 1.139411 2.832568 0.582517 11 7 0 2.398572 -1.593569 -0.341589 12 1 0 3.396288 -1.407544 -0.328640 13 1 0 2.109053 -1.639820 -1.313375 14 1 0 -0.556680 0.003826 -1.465719 15 1 0 2.056272 0.877200 -1.205766 16 1 0 -0.219050 -1.008930 1.446674 17 1 0 1.994217 -0.615630 1.478533 18 17 0 -2.455831 -0.333383 -0.099788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498136 0.000000 3 C 2.926722 2.563103 0.000000 4 C 2.492975 1.528939 1.548280 0.000000 5 C 2.457094 2.780008 1.557904 2.600494 0.000000 6 C 1.338296 2.427866 2.540423 2.868438 1.499028 7 H 1.086186 2.228304 3.968921 3.368412 3.477801 8 H 3.456418 2.180103 2.200592 1.110380 3.435151 9 H 3.360209 3.854522 2.188511 3.508664 1.106471 10 H 2.136113 3.450440 3.432214 3.899966 2.213680 11 N 4.206675 3.537385 1.488538 2.468760 2.530813 12 H 4.820901 4.374593 2.086637 3.372022 2.727207 13 H 4.271907 3.442883 2.090512 2.704618 2.803761 14 H 2.161459 1.117311 2.945349 2.198269 2.971410 15 H 2.887817 3.005561 2.203697 3.086380 1.111128 16 H 2.828617 2.170570 2.174462 1.110367 3.256316 17 H 3.489043 3.350568 1.123769 2.170950 2.178180 18 Cl 2.715280 1.807124 4.134489 2.708208 4.553718 6 7 8 9 10 6 C 0.000000 7 H 2.145065 0.000000 8 H 3.898296 4.281144 0.000000 9 H 2.157902 4.285883 4.320727 0.000000 10 H 1.086185 2.542325 4.955773 2.402519 0.000000 11 N 3.822095 5.275890 2.454292 2.935612 4.693629 12 H 4.178438 5.901128 3.461285 2.752330 4.888993 13 H 4.023914 5.328485 2.500985 3.384599 4.953470 14 H 2.873987 2.873686 2.493186 4.073696 3.882496 15 H 2.127618 3.886854 3.697109 1.765640 2.803936 16 H 3.272468 3.486745 1.754747 4.005943 4.165247 17 H 2.986407 4.422108 2.834342 2.365555 3.663824 18 Cl 3.963693 2.750849 2.935109 5.595818 4.838859 11 12 13 14 15 11 N 0.000000 12 H 1.014993 0.000000 13 H 1.015051 1.637263 0.000000 14 H 3.542436 4.348663 3.135428 0.000000 15 H 2.639824 2.790170 2.519872 2.767287 0.000000 16 H 3.223606 4.047382 3.665509 3.101886 3.971147 17 H 2.105401 2.420497 2.976055 3.944542 3.072108 18 Cl 5.021132 5.954284 4.900790 2.363526 4.800810 16 17 18 16 H 0.000000 17 H 2.248166 0.000000 18 Cl 2.801981 4.730083 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9172345 1.1473017 0.8749119 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7833202226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000189 -0.000022 -0.000384 Rot= 1.000000 -0.000198 0.000346 -0.000036 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142963903454E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.28D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.18D-03 Max=1.13D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.01D-04 Max=1.33D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=2.84D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.55D-06 Max=5.64D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.57D-06 Max=1.03D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.22D-07 Max=1.64D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.17D-08 Max=3.55D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.46D-09 Max=4.16D-08 NDo= 57 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 0.000063551 0.000008725 -0.000580962 2 6 -0.000060410 -0.000081178 -0.000287445 3 6 -0.000006905 -0.000064015 0.000027422 4 6 -0.000016730 -0.000069555 -0.000289791 5 6 0.000213201 0.000086890 0.000570606 6 6 -0.000057563 -0.000092149 -0.000150326 7 1 0.000069739 -0.000039273 -0.000116834 8 1 0.000012514 0.000005718 -0.000031505 9 1 -0.000196143 -0.000054972 0.000056373 10 1 -0.000018950 -0.000016850 -0.000029446 11 7 0.000079974 0.000158702 -0.000220131 12 1 -0.000035208 -0.000011288 0.000005778 13 1 0.000050370 0.000060837 0.000055338 14 1 -0.000042299 -0.000025248 -0.000000639 15 1 0.000072545 0.000030709 0.000257597 16 1 -0.000006791 -0.000020067 -0.000039504 17 1 -0.000031299 -0.000039076 -0.000042974 18 17 -0.000089598 0.000162089 0.000816442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816442 RMS 0.000186680 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 = 0.000000182 at pt 61 Maximum DWI gradient std dev = 0.113464464 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28294 NET REACTION COORDINATE UP TO THIS POINT = 9.88633 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442143 1.474876 0.094168 2 6 0 -0.718079 0.078380 -0.371559 3 6 0 1.639357 -0.561976 0.415223 4 6 0 0.137116 -0.934598 0.389674 5 6 0 1.938614 0.883467 -0.081703 6 6 0 0.835319 1.844985 0.240896 7 1 0 -1.289370 2.123369 0.299743 8 1 0 -0.005536 -1.952660 -0.030472 9 1 0 2.898338 1.225649 0.350415 10 1 0 1.131177 2.835819 0.574383 11 7 0 2.400105 -1.589750 -0.347309 12 1 0 3.398242 -1.407078 -0.324193 13 1 0 2.118014 -1.622329 -1.321801 14 1 0 -0.566552 -0.006276 -1.475059 15 1 0 2.090413 0.886691 -1.182580 16 1 0 -0.224252 -1.015077 1.436731 17 1 0 1.987465 -0.631934 1.481578 18 17 0 -2.457023 -0.331719 -0.091059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497747 0.000000 3 C 2.929930 2.566435 0.000000 4 C 2.495682 1.528711 1.547975 0.000000 5 C 2.459411 2.791093 1.557496 2.602489 0.000000 6 C 1.338065 2.430852 2.543684 2.869791 1.498615 7 H 1.086552 2.226881 3.975155 3.375516 3.478899 8 H 3.457479 2.179261 2.199619 1.110550 3.438889 9 H 3.359552 3.862117 2.187426 3.506073 1.106745 10 H 2.134973 3.452249 3.439271 3.903628 2.212256 11 N 4.203000 3.536427 1.488796 2.468499 2.529886 12 H 4.819672 4.376405 2.086770 3.371614 2.726886 13 H 4.260523 3.440755 2.090625 2.706672 2.801614 14 H 2.161426 1.117067 2.957702 2.198672 3.001489 15 H 2.896530 3.032944 2.203420 3.099103 1.111298 16 H 2.837220 2.170121 2.172975 1.110582 3.253936 17 H 3.502364 3.355389 1.123915 2.169712 2.177768 18 Cl 2.712533 1.808531 4.133966 2.706313 4.560525 6 7 8 9 10 6 C 0.000000 7 H 2.143656 0.000000 8 H 3.899075 4.286173 0.000000 9 H 2.156761 4.283149 4.321945 0.000000 10 H 1.086506 2.538122 4.958578 2.401180 0.000000 11 N 3.819941 5.274291 2.453406 2.943047 4.695247 12 H 4.178973 5.901445 3.459716 2.763377 4.893791 13 H 4.013676 5.316946 2.507213 3.393551 4.944132 14 H 2.887371 2.864921 2.487967 4.105539 3.893584 15 H 2.126000 3.892247 3.712447 1.765704 2.793949 16 H 3.276075 3.503863 1.754873 3.993933 4.172557 17 H 3.000310 4.441405 2.828899 2.357930 3.685314 18 Cl 3.960776 2.746560 2.939542 5.594657 4.832317 11 12 13 14 15 11 N 0.000000 12 H 1.014977 0.000000 13 H 1.015022 1.637234 0.000000 14 H 3.546867 4.359624 3.137198 0.000000 15 H 2.631794 2.776440 2.513031 2.818225 0.000000 16 H 3.224949 4.046848 3.669395 3.100543 3.979344 17 H 2.105353 2.419079 2.976047 3.956786 3.068315 18 Cl 5.023943 5.957757 4.910332 2.365428 4.832712 16 17 18 16 H 0.000000 17 H 2.245107 0.000000 18 Cl 2.790410 4.724066 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9210679 1.1458612 0.8741243 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7279741612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000168 -0.000019 -0.000344 Rot= 1.000000 -0.000182 0.000334 -0.000035 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143902436492E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.29D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.18D-03 Max=1.14D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.00D-04 Max=1.33D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=2.91D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.54D-06 Max=5.57D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.57D-06 Max=1.03D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.23D-07 Max=1.60D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.17D-08 Max=3.55D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.45D-09 Max=4.20D-08 NDo= 57 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 0.000067458 0.000008553 -0.000390170 2 6 -0.000039342 -0.000053875 -0.000178580 3 6 0.000017195 -0.000026482 0.000008646 4 6 -0.000005294 -0.000032079 -0.000153201 5 6 0.000144516 0.000081568 0.000381610 6 6 -0.000029547 -0.000090431 -0.000124614 7 1 0.000075339 -0.000048016 -0.000085979 8 1 0.000008067 0.000003264 -0.000014321 9 1 -0.000206732 -0.000058636 0.000009306 10 1 -0.000010839 -0.000021741 -0.000025577 11 7 0.000024186 0.000123452 -0.000182233 12 1 -0.000027809 -0.000008041 -0.000004822 13 1 0.000031247 0.000043619 0.000051886 14 1 -0.000030642 -0.000018816 0.000010344 15 1 0.000037619 0.000022259 0.000256389 16 1 -0.000002353 -0.000009422 -0.000022277 17 1 -0.000020836 -0.000025771 -0.000047534 18 17 -0.000032232 0.000110598 0.000511127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511127 RMS 0.000127852 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 = 0.000000180 at pt 89 Maximum DWI gradient std dev = 0.166979970 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28281 NET REACTION COORDINATE UP TO THIS POINT = 10.16913 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441959 1.473968 0.074950 2 6 0 -0.718833 0.074334 -0.379470 3 6 0 1.638558 -0.565356 0.417258 4 6 0 0.136362 -0.936306 0.384393 5 6 0 1.944436 0.884671 -0.060877 6 6 0 0.833287 1.844530 0.236990 7 1 0 -1.290115 2.127608 0.261360 8 1 0 -0.003972 -1.954755 -0.036026 9 1 0 2.891888 1.226034 0.398825 10 1 0 1.122884 2.839406 0.564964 11 7 0 2.399931 -1.585646 -0.355144 12 1 0 3.398445 -1.406192 -0.325055 13 1 0 2.122245 -1.604584 -1.331231 14 1 0 -0.574685 -0.018294 -1.483091 15 1 0 2.125567 0.896634 -1.157440 16 1 0 -0.228385 -1.017040 1.430457 17 1 0 1.983303 -0.649416 1.483848 18 17 0 -2.457792 -0.330265 -0.083243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497374 0.000000 3 C 2.933355 2.569294 0.000000 4 C 2.497925 1.528476 1.547668 0.000000 5 C 2.461829 2.801990 1.557162 2.604487 0.000000 6 C 1.337844 2.433658 2.547255 2.870624 1.498234 7 H 1.086905 2.225525 3.981644 3.381944 3.480093 8 H 3.458365 2.178574 2.198591 1.110714 3.443727 9 H 3.358706 3.869039 2.186380 3.502692 1.107033 10 H 2.133839 3.453911 3.446758 3.906640 2.210795 11 N 4.197923 3.533103 1.489055 2.468259 2.529137 12 H 4.817056 4.375717 2.086920 3.371245 2.726167 13 H 4.246171 3.434580 2.090733 2.708079 2.800323 14 H 2.161470 1.116843 2.968004 2.199053 3.030513 15 H 2.905906 3.061377 2.203241 3.113496 1.111486 16 H 2.843964 2.169670 2.171651 1.110769 3.249882 17 H 3.517904 3.361147 1.124067 2.168478 2.177409 18 Cl 2.709956 1.809815 4.133504 2.704737 4.566856 6 7 8 9 10 6 C 0.000000 7 H 2.142327 0.000000 8 H 3.900014 4.290489 0.000000 9 H 2.155589 4.280290 4.323485 0.000000 10 H 1.086836 2.534047 4.961348 2.399989 0.000000 11 N 3.817211 5.271126 2.452923 2.952293 4.696651 12 H 4.178890 5.900358 3.458454 2.776548 4.898512 13 H 4.002139 5.301868 2.514155 3.405561 4.933896 14 H 2.900203 2.856544 2.483867 4.136072 3.904193 15 H 2.124365 3.898099 3.731345 1.765704 2.783238 16 H 3.277208 3.518930 1.755062 3.978914 4.176982 17 H 3.016117 4.463363 2.821912 2.349493 3.708982 18 Cl 3.957712 2.742875 2.943200 5.592275 4.825788 11 12 13 14 15 11 N 0.000000 12 H 1.014958 0.000000 13 H 1.014995 1.637204 0.000000 14 H 3.546435 4.364982 3.132540 0.000000 15 H 2.623103 2.759727 2.507251 2.869583 0.000000 16 H 3.227961 4.048105 3.673907 3.099383 3.987537 17 H 2.105230 2.418153 2.975957 3.967914 3.063807 18 Cl 5.024677 5.959161 4.915089 2.367063 4.864808 16 17 18 16 H 0.000000 17 H 2.242669 0.000000 18 Cl 2.780863 4.720271 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9238454 1.1447958 0.8737053 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6808714489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000134 0.000013 -0.000248 Rot= 1.000000 -0.000144 0.000307 -0.000029 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144503049752E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.31D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.17D-03 Max=1.15D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.00D-04 Max=1.34D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=3.00D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.54D-06 Max=5.73D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.58D-06 Max=1.03D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.23D-07 Max=1.60D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.18D-08 Max=3.56D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.45D-09 Max=4.23D-08 NDo= 57 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 0.000069577 0.000010245 -0.000226514 2 6 -0.000017144 -0.000025647 -0.000085866 3 6 0.000045695 0.000006453 -0.000007467 4 6 0.000001169 0.000005852 -0.000032441 5 6 0.000094135 0.000080622 0.000216158 6 6 0.000000131 -0.000089238 -0.000100315 7 1 0.000082496 -0.000057985 -0.000059812 8 1 0.000002478 0.000000017 0.000000433 9 1 -0.000220275 -0.000063181 -0.000035308 10 1 -0.000003382 -0.000027665 -0.000021985 11 7 -0.000039433 0.000094171 -0.000150198 12 1 -0.000017756 -0.000004980 -0.000012855 13 1 0.000014564 0.000029440 0.000046536 14 1 -0.000018929 -0.000012790 0.000019674 15 1 0.000005104 0.000014644 0.000261730 16 1 0.000000015 0.000001394 -0.000005579 17 1 -0.000011673 -0.000014033 -0.000053011 18 17 0.000013230 0.000052681 0.000246819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261730 RMS 0.000085002 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 = 0.000000183 at pt 389 Maximum DWI gradient std dev = 0.266969370 at pt 368 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28196 NET REACTION COORDINATE UP TO THIS POINT = 10.45109 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441444 1.473004 0.056587 2 6 0 -0.718305 0.069543 -0.384859 3 6 0 1.638616 -0.568573 0.419737 4 6 0 0.135852 -0.935849 0.386609 5 6 0 1.949959 0.886129 -0.039698 6 6 0 0.831443 1.844429 0.232968 7 1 0 -1.290461 2.131219 0.223558 8 1 0 -0.004905 -1.957272 -0.026875 9 1 0 2.884269 1.226871 0.447145 10 1 0 1.115083 2.843536 0.554260 11 7 0 2.395523 -1.581470 -0.367155 12 1 0 3.394607 -1.405352 -0.336872 13 1 0 2.115749 -1.587118 -1.342793 14 1 0 -0.577931 -0.033353 -1.487855 15 1 0 2.160401 0.906799 -1.131047 16 1 0 -0.230117 -1.008709 1.432983 17 1 0 1.985274 -0.668162 1.484524 18 17 0 -2.457630 -0.329742 -0.078082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497073 0.000000 3 C 2.937101 2.570923 0.000000 4 C 2.498951 1.528254 1.547349 0.000000 5 C 2.464245 2.811687 1.556975 2.606209 0.000000 6 C 1.337650 2.435908 2.551272 2.870087 1.497920 7 H 1.087178 2.224419 3.988340 3.386423 3.481362 8 H 3.458948 2.178318 2.197523 1.110894 3.450592 9 H 3.357601 3.874297 2.185411 3.497830 1.107273 10 H 2.132795 3.455183 3.454660 3.907781 2.209355 11 N 4.190197 3.524498 1.489318 2.468015 2.528794 12 H 4.811967 4.369630 2.087142 3.370955 2.725106 13 H 4.226327 3.419653 2.090837 2.708315 2.800445 14 H 2.161721 1.116643 2.972953 2.199454 3.054969 15 H 2.915589 3.089457 2.203160 3.130085 1.111646 16 H 2.845703 2.169218 2.170841 1.110919 3.242211 17 H 3.537309 3.368700 1.124215 2.167357 2.177227 18 Cl 2.707957 1.810744 4.133291 2.703600 4.572380 6 7 8 9 10 6 C 0.000000 7 H 2.141218 0.000000 8 H 3.901272 4.293149 0.000000 9 H 2.154378 4.277406 4.325597 0.000000 10 H 1.087150 2.530494 4.963854 2.398979 0.000000 11 N 3.813565 5.264929 2.453380 2.964580 4.697788 12 H 4.177990 5.896718 3.457947 2.793515 4.903407 13 H 3.988480 5.280317 2.523059 3.422430 4.922483 14 H 2.910950 2.849913 2.482798 4.161636 3.913185 15 H 2.122691 3.904178 3.756415 1.765536 2.771985 16 H 3.272207 3.527915 1.755471 3.958421 4.173908 17 H 3.034935 4.489656 2.811929 2.339978 3.735592 18 Cl 3.954968 2.740365 2.944034 5.588809 4.820148 11 12 13 14 15 11 N 0.000000 12 H 1.014940 0.000000 13 H 1.014975 1.637190 0.000000 14 H 3.534694 4.357545 3.113059 0.000000 15 H 2.613484 2.738617 2.503288 2.917132 0.000000 16 H 3.234584 4.053188 3.680024 3.098966 3.994747 17 H 2.105030 2.418088 2.975772 3.975932 3.058166 18 Cl 5.020307 5.955887 4.908796 2.368243 4.895302 16 17 18 16 H 0.000000 17 H 2.242005 0.000000 18 Cl 2.775991 4.721828 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.9241007 1.1446858 0.8740693 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6558762351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000062 0.000111 -0.000012 Rot= 1.000000 -0.000047 0.000225 -0.000010 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144859371139E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.32D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.17D-03 Max=1.15D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=1.99D-04 Max=1.34D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.81D-05 Max=3.07D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.54D-06 Max=5.87D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.58D-06 Max=1.04D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.24D-07 Max=1.68D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.17D-08 Max=3.57D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=7.45D-09 Max=4.25D-08 NDo= 57 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 0.000062096 0.000003966 -0.000115401 2 6 0.000009678 -0.000010894 -0.000016325 3 6 0.000075023 0.000011640 -0.000019172 4 6 0.000000072 0.000028891 0.000056785 5 6 0.000065535 0.000075429 0.000102626 6 6 0.000027677 -0.000081566 -0.000078311 7 1 0.000083054 -0.000063537 -0.000040560 8 1 -0.000000915 0.000013751 0.000016016 9 1 -0.000216172 -0.000061903 -0.000062818 10 1 0.000002142 -0.000032293 -0.000018915 11 7 -0.000108392 0.000086632 -0.000120818 12 1 -0.000012207 0.000001147 -0.000016301 13 1 0.000003637 0.000020536 0.000043995 14 1 -0.000007139 -0.000008006 0.000028195 15 1 -0.000017159 0.000008465 0.000252410 16 1 0.000005669 0.000012317 -0.000010009 17 1 -0.000007693 -0.000006385 -0.000064316 18 17 0.000035093 0.000001809 0.000062918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252410 RMS 0.000066972 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 = 0.000000200 at pt 243 Maximum DWI gradient std dev = 0.416819850 at pt 265 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27813 NET REACTION COORDINATE UP TO THIS POINT = 10.72922 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001010 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397475 1.386146 0.316514 2 6 0 -0.691023 0.189782 -0.314802 3 6 0 1.509852 -0.980075 0.590505 4 6 0 0.131076 -1.186544 0.641280 5 6 0 1.909381 1.486667 -0.536032 6 6 0 0.899818 1.969094 0.224135 7 1 0 -1.111496 1.836266 0.998934 8 1 0 -0.302956 -2.051408 0.138193 9 1 0 2.898733 1.906658 -0.511723 10 1 0 1.078771 2.832653 0.874743 11 7 0 2.319836 -1.657360 -0.293391 12 1 0 3.266186 -1.351087 -0.449767 13 1 0 1.915974 -2.201830 -1.038239 14 1 0 -0.283722 -0.080024 -1.297980 15 1 0 1.782613 0.752429 -1.308216 16 1 0 -0.368259 -1.008530 1.598765 17 1 0 2.009618 -0.305799 1.302372 18 17 0 -2.396276 -0.328996 -0.207622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384203 0.000000 3 C 3.051552 2.651791 0.000000 4 C 2.646426 1.866604 1.395073 0.000000 5 C 2.461407 2.914268 2.741082 3.419721 0.000000 6 C 1.425248 2.446872 3.033804 3.274603 1.352704 7 H 1.085417 2.147932 3.869115 3.287747 3.406470 8 H 3.443473 2.319209 2.153744 1.090628 4.226937 9 H 3.438299 3.984067 3.387791 4.307811 1.075081 10 H 2.140866 3.395874 3.847534 4.136009 2.119405 11 N 4.125372 3.532373 1.376976 2.426098 3.179977 12 H 4.637029 4.248763 2.074735 3.323608 3.146618 13 H 4.478947 3.611038 2.076157 2.652819 3.722535 14 H 2.183846 1.097873 2.755608 2.270941 2.800855 15 H 2.791797 2.724393 2.584784 3.207448 1.073053 16 H 2.716522 2.280760 2.131830 1.094442 3.996375 17 H 3.103013 3.186583 1.100531 2.177538 2.569574 18 Cl 2.685449 1.785639 4.039647 2.800631 4.684354 6 7 8 9 10 6 C 0.000000 7 H 2.159477 0.000000 8 H 4.197439 4.063080 0.000000 9 H 2.130974 4.285905 5.132201 0.000000 10 H 1.095923 2.409456 5.128911 2.468201 0.000000 11 N 3.928798 5.064540 2.687114 3.617321 4.802603 12 H 4.132486 5.605537 3.684416 3.278988 4.903344 13 H 4.474681 5.442597 2.516003 4.257077 5.450360 14 H 2.813625 3.103738 2.439122 3.833161 3.880825 15 H 2.146556 3.856619 3.781957 1.792308 3.096455 16 H 3.516230 3.000843 1.795865 4.860630 4.168067 17 H 2.751252 3.797614 3.122573 2.996069 3.301397 18 Cl 4.041271 2.791916 2.732815 5.755671 4.821150 11 12 13 14 15 11 N 0.000000 12 H 1.006893 0.000000 13 H 1.007150 1.700922 0.000000 14 H 3.205574 3.864830 3.067277 0.000000 15 H 2.669374 2.713429 2.969565 2.227740 0.000000 16 H 3.350686 4.186051 3.687205 3.043091 4.022159 17 H 2.114098 2.396159 3.013662 3.474509 2.826047 18 Cl 4.900370 5.759061 4.774195 2.390346 4.454650 16 17 18 16 H 0.000000 17 H 2.497194 0.000000 18 Cl 2.799581 4.657523 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2535107 1.1835852 0.8523654 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0846498259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.009685 -0.001797 0.010425 Rot= 0.999940 0.009531 -0.005278 -0.000651 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875623853577E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.35D-02 Max=1.16D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.56D-03 Max=2.95D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.52D-04 Max=7.14D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.14D-04 Max=1.10D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.36D-05 Max=1.87D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.77D-06 Max=4.92D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.32D-06 Max=1.59D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=2.40D-07 Max=2.10D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 21 RMS=3.88D-08 Max=3.03D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=6.40D-09 Max=5.57D-08 NDo= 57 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 -0.000939173 0.000150207 -0.000511308 2 6 -0.004373536 0.006091410 -0.004539587 3 6 -0.000522901 -0.001960185 0.001619393 4 6 0.003343514 -0.006396735 0.004603375 5 6 0.000067248 0.002003474 -0.001018205 6 6 0.000879309 0.000517997 0.000167928 7 1 0.000110408 -0.000030685 0.000188093 8 1 -0.000003088 0.000150250 -0.000037875 9 1 0.000028270 0.000191044 -0.000123344 10 1 0.000002559 -0.000052436 0.000107199 11 7 0.001037427 -0.000846066 -0.000539206 12 1 -0.000232181 0.000289981 -0.000212063 13 1 0.000044270 0.000010742 0.000007387 14 1 0.000096008 -0.000227774 0.000517671 15 1 0.000079207 -0.000063676 0.000173339 16 1 -0.000039156 0.000122678 -0.000255079 17 1 -0.000050924 -0.000122236 -0.000082715 18 17 0.000472739 0.000172009 -0.000065004 ------------------------------------------------------------------- Cartesian Forces: Max 0.006396735 RMS 0.001760147 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 = 0.000002760 at pt 43 Maximum DWI gradient std dev = 0.039425477 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 0.28295 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401263 1.385877 0.314365 2 6 0 -0.705476 0.210775 -0.328414 3 6 0 1.507468 -0.986743 0.595533 4 6 0 0.143437 -1.206958 0.655997 5 6 0 1.908803 1.493292 -0.538534 6 6 0 0.903705 1.970422 0.224071 7 1 0 -1.107390 1.835610 1.007357 8 1 0 -0.304700 -2.050053 0.134792 9 1 0 2.899563 1.912746 -0.515854 10 1 0 1.079376 2.830723 0.879441 11 7 0 2.322573 -1.659632 -0.294606 12 1 0 3.261401 -1.338833 -0.459673 13 1 0 1.916935 -2.201366 -1.039382 14 1 0 -0.276239 -0.091845 -1.289664 15 1 0 1.785232 0.748102 -1.302432 16 1 0 -0.372987 -1.002985 1.595313 17 1 0 2.009693 -0.307993 1.300356 18 17 0 -2.395828 -0.328771 -0.207714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373526 0.000000 3 C 3.058044 2.680456 0.000000 4 C 2.671367 1.923457 1.383015 0.000000 5 C 2.464829 2.919495 2.756402 3.440171 0.000000 6 C 1.432755 2.447664 3.040944 3.295499 1.348867 7 H 1.086790 2.141473 3.869464 3.308359 3.406520 8 H 3.441974 2.342333 2.151014 1.087791 4.231814 9 H 3.444170 3.991007 3.402961 4.324583 1.076132 10 H 2.144571 3.392453 3.851872 4.150757 2.118331 11 N 4.131011 3.559304 1.381855 2.420164 3.189300 12 H 4.630149 4.260824 2.076947 3.314184 3.139533 13 H 4.480511 3.633310 2.077479 2.647349 3.728459 14 H 2.184537 1.095365 2.745254 2.281491 2.802010 15 H 2.793125 2.727830 2.586331 3.217638 1.074299 16 H 2.710772 2.298801 2.129773 1.091152 3.998908 17 H 3.107102 3.208450 1.099867 2.169389 2.576107 18 Cl 2.681580 1.778474 4.039040 2.822246 4.686065 6 7 8 9 10 6 C 0.000000 7 H 2.162455 0.000000 8 H 4.199099 4.062518 0.000000 9 H 2.129381 4.287399 5.137549 0.000000 10 H 1.095668 2.405943 5.127586 2.470347 0.000000 11 N 3.931858 5.067195 2.690608 3.625431 4.804916 12 H 4.120365 5.596034 3.684603 3.272132 4.892817 13 H 4.475127 5.443607 2.517388 4.262106 5.450258 14 H 2.817198 3.111623 2.421665 3.834434 3.883827 15 H 2.145080 3.858116 3.776651 1.793553 3.097760 16 H 3.514455 2.990428 1.798370 4.864987 4.161628 17 H 2.751868 3.794349 3.122455 3.003693 3.300636 18 Cl 4.044706 2.796607 2.730007 5.758516 4.820929 11 12 13 14 15 11 N 0.000000 12 H 1.005763 0.000000 13 H 1.006335 1.699298 0.000000 14 H 3.194044 3.841713 3.053315 0.000000 15 H 2.664888 2.691582 2.964102 2.226058 0.000000 16 H 3.356936 4.188620 3.690729 3.026983 4.015114 17 H 2.113936 2.393138 3.011285 3.461273 2.817841 18 Cl 4.903269 5.752212 4.774747 2.391528 4.454136 16 17 18 16 H 0.000000 17 H 2.499435 0.000000 18 Cl 2.792374 4.656535 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2374870 1.1814763 0.8500758 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8696228464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000066 0.000056 0.000054 Rot= 1.000000 -0.000067 -0.000032 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.859891579804E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.34D-02 Max=1.31D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.38D-03 Max=2.49D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=5.32D-04 Max=6.58D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.09D-04 Max=1.16D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.38D-05 Max=1.81D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=5.18D-06 Max=5.06D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.22D-06 Max=1.12D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=2.09D-07 Max=1.50D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 21 RMS=3.41D-08 Max=2.15D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=5.66D-09 Max=4.74D-08 NDo= 57 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 -0.001851077 0.000356372 -0.001005718 2 6 -0.008534644 0.011787412 -0.008471884 3 6 -0.000722269 -0.003796544 0.002940783 4 6 0.006517923 -0.012048860 0.008724251 5 6 -0.000071745 0.003650515 -0.001627888 6 6 0.001773319 0.000828917 0.000145288 7 1 0.000204299 -0.000031409 0.000369944 8 1 -0.000017739 0.000099814 -0.000084109 9 1 0.000034607 0.000303630 -0.000207557 10 1 0.000022120 -0.000093224 0.000215807 11 7 0.001992528 -0.001614688 -0.000864788 12 1 -0.000324104 0.000603976 -0.000464533 13 1 0.000044349 0.000047448 -0.000065224 14 1 0.000233501 -0.000443118 0.000672504 15 1 0.000118497 -0.000147030 0.000279957 16 1 -0.000139624 0.000215795 -0.000284686 17 1 -0.000004342 -0.000136034 -0.000084057 18 17 0.000724402 0.000417027 -0.000188089 ------------------------------------------------------------------- Cartesian Forces: Max 0.012048860 RMS 0.003348417 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 = 0.000005894 at pt 13 Maximum DWI gradient std dev = 0.022348956 at pt 12 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 = 0.28288 NET REACTION COORDINATE UP TO THIS POINT = 0.56583 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404687 1.386199 0.312494 2 6 0 -0.720366 0.231511 -0.342550 3 6 0 1.505979 -0.993277 0.600580 4 6 0 0.155235 -1.227599 0.670957 5 6 0 1.908401 1.499501 -0.541027 6 6 0 0.907086 1.971793 0.224129 7 1 0 -1.103631 1.835400 1.015149 8 1 0 -0.305561 -2.049760 0.132572 9 1 0 2.900313 1.918679 -0.519821 10 1 0 1.080038 2.829050 0.883845 11 7 0 2.325564 -1.662090 -0.295821 12 1 0 3.256327 -1.325996 -0.470113 13 1 0 1.917597 -2.199958 -1.041174 14 1 0 -0.269716 -0.102125 -1.281099 15 1 0 1.787447 0.744743 -1.297521 16 1 0 -0.377047 -0.998319 1.592128 17 1 0 2.010192 -0.310521 1.299031 18 17 0 -2.395448 -0.328493 -0.207843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364566 0.000000 3 C 3.065215 2.710389 0.000000 4 C 2.697026 1.980625 1.372724 0.000000 5 C 2.468140 2.925339 2.771128 3.461152 0.000000 6 C 1.439263 2.449144 3.048282 3.316782 1.345792 7 H 1.088130 2.136047 3.870832 3.329440 3.406883 8 H 3.442094 2.366855 2.148690 1.085422 4.237053 9 H 3.449538 3.998410 3.417448 4.341944 1.077056 10 H 2.147712 3.390089 3.856403 4.166171 2.117581 11 N 4.137195 3.586865 1.386566 2.415320 3.198407 12 H 4.622932 4.272726 2.078654 3.305827 3.131352 13 H 4.481734 3.654992 2.078669 2.642498 3.733125 14 H 2.184689 1.093286 2.736414 2.292989 2.803054 15 H 2.794470 2.732124 2.588961 3.229420 1.075440 16 H 2.706317 2.318043 2.128141 1.088324 4.001591 17 H 3.111873 3.231800 1.099191 2.162493 2.583090 18 Cl 2.678441 1.771341 4.039383 2.843706 4.687823 6 7 8 9 10 6 C 0.000000 7 H 2.165017 0.000000 8 H 4.201403 4.063290 0.000000 9 H 2.128200 4.288897 5.143127 0.000000 10 H 1.095457 2.402704 5.127093 2.472338 0.000000 11 N 3.935420 5.070548 2.693813 3.633513 4.807628 12 H 4.108079 5.586560 3.684306 3.264526 4.881992 13 H 4.475000 5.444299 2.518466 4.266229 5.449598 14 H 2.819878 3.118040 2.406872 3.835659 3.885950 15 H 2.143853 3.859573 3.772943 1.794830 3.098890 16 H 3.513116 2.981742 1.800262 4.869322 4.156142 17 H 2.753400 3.792289 3.122226 3.011622 3.300678 18 Cl 4.047795 2.801237 2.728785 5.761267 4.820877 11 12 13 14 15 11 N 0.000000 12 H 1.004816 0.000000 13 H 1.005629 1.697680 0.000000 14 H 3.184296 3.819494 3.040198 0.000000 15 H 2.661920 2.670238 2.958701 2.224719 0.000000 16 H 3.362893 4.190658 3.693725 3.011663 4.009160 17 H 2.114178 2.390379 3.009170 3.449417 2.811632 18 Cl 4.906544 5.745116 4.774848 2.392040 4.453744 16 17 18 16 H 0.000000 17 H 2.501576 0.000000 18 Cl 2.786127 4.656249 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2210184 1.1791248 0.8476328 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6374330668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000063 0.000085 0.000051 Rot= 1.000000 -0.000072 -0.000038 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835643394861E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.31D-02 Max=1.34D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.20D-03 Max=2.18D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.98D-04 Max=5.75D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=1.01D-04 Max=1.12D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.29D-05 Max=1.60D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=5.08D-06 Max=4.10D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=1.06D-06 Max=8.17D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 54 RMS=1.59D-07 Max=1.11D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 20 RMS=2.55D-08 Max=1.69D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=4.71D-09 Max=3.78D-08 NDo= 57 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 -0.002349215 0.000829066 -0.001211338 2 6 -0.011827958 0.015845723 -0.011637782 3 6 -0.000356208 -0.005100543 0.003912697 4 6 0.008540681 -0.016363457 0.011911398 5 6 -0.000087011 0.004649542 -0.002089933 6 6 0.002181194 0.001100646 0.000208860 7 1 0.000258403 -0.000009848 0.000460068 8 1 0.000014565 0.000001595 -0.000050961 9 1 0.000030593 0.000390947 -0.000270337 10 1 0.000040523 -0.000107917 0.000275428 11 7 0.002877668 -0.002307018 -0.001058464 12 1 -0.000416506 0.000866442 -0.000693202 13 1 0.000032757 0.000117979 -0.000146473 14 1 0.000278897 -0.000509392 0.000755762 15 1 0.000134889 -0.000148709 0.000321024 16 1 -0.000170915 0.000219547 -0.000271442 17 1 0.000043539 -0.000182858 -0.000056539 18 17 0.000774103 0.000708256 -0.000358766 ------------------------------------------------------------------- Cartesian Forces: Max 0.016363457 RMS 0.004532552 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 = 0.000007529 at pt 28 Maximum DWI gradient std dev = 0.013115896 at pt 25 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 = 0.28291 NET REACTION COORDINATE UP TO THIS POINT = 0.84874 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407764 1.387176 0.310868 2 6 0 -0.735590 0.251954 -0.357159 3 6 0 1.505469 -0.999849 0.605639 4 6 0 0.166402 -1.248456 0.686152 5 6 0 1.908148 1.505388 -0.543532 6 6 0 0.909972 1.973191 0.224302 7 1 0 -1.100161 1.835678 1.022268 8 1 0 -0.305477 -2.050999 0.131902 9 1 0 2.900876 1.924671 -0.523809 10 1 0 1.080802 2.827608 0.887972 11 7 0 2.328823 -1.664726 -0.296962 12 1 0 3.250830 -1.312314 -0.481417 13 1 0 1.917944 -2.197664 -1.043576 14 1 0 -0.264591 -0.110229 -1.272964 15 1 0 1.789304 0.742436 -1.293463 16 1 0 -0.380170 -0.995144 1.589704 17 1 0 2.011164 -0.313441 1.298412 18 17 0 -2.395164 -0.328147 -0.208024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357372 0.000000 3 C 3.073311 2.741594 0.000000 4 C 2.723428 2.037969 1.364327 0.000000 5 C 2.471320 2.931754 2.785490 3.482737 0.000000 6 C 1.444761 2.451250 3.055978 3.338444 1.343415 7 H 1.089338 2.131645 3.873384 3.350976 3.407454 8 H 3.444349 2.393276 2.146828 1.083484 4.243139 9 H 3.454372 4.006200 3.431564 4.360056 1.077820 10 H 2.150284 3.388749 3.861279 4.182243 2.117066 11 N 4.143968 3.614957 1.390922 2.411609 3.207395 12 H 4.615222 4.284147 2.079811 3.298635 3.121874 13 H 4.482691 3.676009 2.079617 2.638343 3.736674 14 H 2.184318 1.091658 2.730144 2.306394 2.804119 15 H 2.795832 2.737211 2.592818 3.242890 1.076390 16 H 2.704003 2.339199 2.126979 1.085962 4.004966 17 H 3.117460 3.256570 1.098553 2.156911 2.590658 18 Cl 2.676068 1.764354 4.040813 2.864985 4.689660 6 7 8 9 10 6 C 0.000000 7 H 2.167093 0.000000 8 H 4.204754 4.065776 0.000000 9 H 2.127375 4.290288 5.149428 0.000000 10 H 1.095294 2.399700 5.127789 2.474084 0.000000 11 N 3.939454 5.074557 2.696789 3.641767 4.810684 12 H 4.095388 5.576921 3.683631 3.256122 4.870647 13 H 4.474322 5.444678 2.519298 4.269655 5.448398 14 H 2.821709 3.122951 2.396228 3.836956 3.887237 15 H 2.142800 3.860931 3.771346 1.796006 3.099770 16 H 3.512806 2.975555 1.801553 4.874169 4.152144 17 H 2.755908 3.791479 3.121968 3.020136 3.301549 18 Cl 4.050554 2.805849 2.729571 5.763935 4.821031 11 12 13 14 15 11 N 0.000000 12 H 1.004148 0.000000 13 H 1.005126 1.696011 0.000000 14 H 3.177237 3.798650 3.028773 0.000000 15 H 2.660549 2.649051 2.953503 2.223947 0.000000 16 H 3.368455 4.192171 3.696153 2.998550 4.004803 17 H 2.114733 2.387951 3.007307 3.439816 2.807475 18 Cl 4.910235 5.737646 4.774531 2.391846 4.453549 16 17 18 16 H 0.000000 17 H 2.503607 0.000000 18 Cl 2.781530 4.656747 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2039979 1.1765138 0.8450169 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3842351184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000057 0.000113 0.000045 Rot= 1.000000 -0.000078 -0.000048 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.805714697836E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.28D-02 Max=1.42D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=2.02D-03 Max=2.07D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.58D-04 Max=4.79D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=9.23D-05 Max=1.02D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=2.14D-05 Max=1.46D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.71D-06 Max=4.02D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=9.00D-07 Max=7.64D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 52 RMS=1.34D-07 Max=1.02D-06 NDo= 57 LinEq1: Iter= 8 NonCon= 18 RMS=2.18D-08 Max=1.56D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.85D-08 NDo= 57 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 -0.002481316 0.001463415 -0.001250509 2 6 -0.013796414 0.018028085 -0.013624611 3 6 0.000374978 -0.006018463 0.004522794 4 6 0.009360977 -0.018947814 0.013856729 5 6 -0.000044521 0.005149769 -0.002374097 6 6 0.002167751 0.001277524 0.000281111 7 1 0.000277731 0.000024873 0.000482405 8 1 0.000076791 -0.000154908 0.000059824 9 1 0.000017126 0.000459152 -0.000314747 10 1 0.000057258 -0.000106171 0.000299084 11 7 0.003596954 -0.002827827 -0.001107259 12 1 -0.000506012 0.001065159 -0.000874142 13 1 0.000009915 0.000199009 -0.000215787 14 1 0.000223417 -0.000415480 0.000732475 15 1 0.000129078 -0.000095648 0.000297877 16 1 -0.000138884 0.000125160 -0.000199747 17 1 0.000093861 -0.000233542 -0.000008317 18 17 0.000581313 0.001007708 -0.000563084 ------------------------------------------------------------------- Cartesian Forces: Max 0.018947814 RMS 0.005222336 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 = 0.000007265 at pt 28 Maximum DWI gradient std dev = 0.009330766 at pt 25 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 = 0.28292 NET REACTION COORDINATE UP TO THIS POINT = 1.13166 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410546 1.388836 0.309401 2 6 0 -0.750938 0.272071 -0.372092 3 6 0 1.505919 -1.006695 0.610768 4 6 0 0.176923 -1.269478 0.701537 5 6 0 1.908000 1.511109 -0.546077 6 6 0 0.912381 1.974624 0.224549 7 1 0 -1.096914 1.836406 1.028774 8 1 0 -0.304433 -2.054212 0.133153 9 1 0 2.901181 1.930949 -0.527937 10 1 0 1.081681 2.826353 0.891879 11 7 0 2.332377 -1.667542 -0.297996 12 1 0 3.244736 -1.297574 -0.493765 13 1 0 1.917954 -2.194549 -1.046510 14 1 0 -0.261259 -0.115526 -1.265976 15 1 0 1.790830 0.741294 -1.290313 16 1 0 -0.382176 -0.993979 1.588467 17 1 0 2.012618 -0.316832 1.298486 18 17 0 -2.395013 -0.327722 -0.208268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351837 0.000000 3 C 3.082569 2.773925 0.000000 4 C 2.750550 2.095228 1.357765 0.000000 5 C 2.474358 2.938611 2.799874 3.504972 0.000000 6 C 1.449305 2.453833 3.064265 3.360449 1.341629 7 H 1.090375 2.128208 3.877202 3.372871 3.408149 8 H 3.449188 2.422031 2.145410 1.081929 4.250614 9 H 3.458694 4.014242 3.445745 4.379032 1.078427 10 H 2.152319 3.388284 3.866685 4.198886 2.116692 11 N 4.151386 3.643407 1.394849 2.409046 3.216436 12 H 4.606838 4.294647 2.080405 3.292569 3.110996 13 H 4.483420 3.696220 2.080226 2.634884 3.739309 14 H 2.183393 1.090433 2.727502 2.322652 2.805330 15 H 2.797223 2.742970 2.598220 3.258123 1.077141 16 H 2.704555 2.362766 2.126256 1.084038 4.009570 17 H 3.123990 3.282511 1.098003 2.152593 2.598986 18 Cl 2.674445 1.757718 4.043402 2.886088 4.691623 6 7 8 9 10 6 C 0.000000 7 H 2.168674 0.000000 8 H 4.209573 4.070267 0.000000 9 H 2.126845 4.291509 5.156987 0.000000 10 H 1.095186 2.396874 5.129999 2.475522 0.000000 11 N 3.943959 5.079173 2.699661 3.650418 4.814055 12 H 4.082050 5.566855 3.682679 3.246930 4.858558 13 H 4.473117 5.444707 2.519981 4.272632 5.446665 14 H 2.822733 3.126377 2.391219 3.838462 3.887734 15 H 2.141865 3.862189 3.772431 1.797047 3.100375 16 H 3.514080 2.972404 1.802243 4.880042 4.150066 17 H 2.759463 3.791882 3.121732 3.029503 3.303269 18 Cl 4.053021 2.810477 2.732739 5.766581 4.821401 11 12 13 14 15 11 N 0.000000 12 H 1.003793 0.000000 13 H 1.004866 1.694238 0.000000 14 H 3.173749 3.779622 3.019846 0.000000 15 H 2.660912 2.627796 2.948690 2.223916 0.000000 16 H 3.373608 4.193132 3.697983 2.989004 4.002562 17 H 2.115519 2.385819 3.005626 3.433293 2.805478 18 Cl 4.914406 5.729650 4.773823 2.390958 4.453639 16 17 18 16 H 0.000000 17 H 2.505525 0.000000 18 Cl 2.779149 4.658072 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1863108 1.1736395 0.8422101 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1073775264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000047 0.000141 0.000039 Rot= 1.000000 -0.000086 -0.000060 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.773042655757E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.25D-02 Max=1.44D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.86D-03 Max=2.11D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=4.17D-04 Max=4.08D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=8.28D-05 Max=9.18D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.94D-05 Max=1.28D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=4.25D-06 Max=3.95D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=7.88D-07 Max=6.89D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 52 RMS=1.21D-07 Max=9.09D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 17 RMS=1.91D-08 Max=1.17D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-09 Max=2.09D-08 NDo= 57 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 -0.002392677 0.002103042 -0.001239161 2 6 -0.014384689 0.018550242 -0.014344267 3 6 0.001186492 -0.006650520 0.004815728 4 6 0.009265257 -0.019866519 0.014589522 5 6 -0.000009306 0.005300322 -0.002498309 6 6 0.001882378 0.001365160 0.000316928 7 1 0.000273277 0.000058779 0.000460403 8 1 0.000147604 -0.000346446 0.000217918 9 1 -0.000003202 0.000508016 -0.000340239 10 1 0.000070067 -0.000097007 0.000297768 11 7 0.004109583 -0.003147289 -0.001034770 12 1 -0.000591428 0.001194930 -0.000996821 13 1 -0.000017774 0.000270671 -0.000259913 14 1 0.000093755 -0.000201920 0.000594882 15 1 0.000109266 -0.000010141 0.000230935 16 1 -0.000062258 -0.000042422 -0.000076894 17 1 0.000137326 -0.000283297 0.000044987 18 17 0.000186329 0.001294400 -0.000778697 ------------------------------------------------------------------- Cartesian Forces: Max 0.019866519 RMS 0.005452068 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 = 0.000006065 at pt 67 Maximum DWI gradient std dev = 0.007135459 at pt 25 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 = 0.28292 NET REACTION COORDINATE UP TO THIS POINT = 1.41457 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413116 1.391175 0.307982 2 6 0 -0.766158 0.291826 -0.387143 3 6 0 1.507246 -1.014038 0.616032 4 6 0 0.186852 -1.290596 0.717051 5 6 0 1.907896 1.516806 -0.548691 6 6 0 0.914338 1.976110 0.224822 7 1 0 -1.093837 1.837494 1.034770 8 1 0 -0.302453 -2.059731 0.136598 9 1 0 2.901184 1.937675 -0.532245 10 1 0 1.082665 2.825230 0.895632 11 7 0 2.336263 -1.670550 -0.298910 12 1 0 3.237825 -1.281595 -0.507258 13 1 0 1.917619 -2.190709 -1.049847 14 1 0 -0.260042 -0.117477 -1.260877 15 1 0 1.792043 0.741416 -1.288154 16 1 0 -0.382919 -0.995248 1.588795 17 1 0 2.014525 -0.320826 1.299230 18 17 0 -2.395031 -0.327198 -0.208588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347741 0.000000 3 C 3.093175 2.807135 0.000000 4 C 2.778344 2.152099 1.352823 0.000000 5 C 2.477250 2.945716 2.814653 3.527833 0.000000 6 C 1.452996 2.456702 3.073365 3.382735 1.340314 7 H 1.091239 2.125629 3.882294 3.395004 3.408898 8 H 3.456931 2.453395 2.144374 1.080700 4.259916 9 H 3.462546 4.022347 3.460378 4.398872 1.078899 10 H 2.153882 3.388480 3.872780 4.215969 2.116376 11 N 4.159514 3.672018 1.398355 2.407594 3.225698 12 H 4.597574 4.303715 2.080450 3.287469 3.098625 13 H 4.483962 3.715484 2.080412 2.632050 3.741246 14 H 2.181921 1.089538 2.729453 2.342674 2.806785 15 H 2.798672 2.749245 2.605504 3.275143 1.077709 16 H 2.708580 2.389092 2.125875 1.082500 4.015855 17 H 3.131606 3.309289 1.097559 2.149367 2.608271 18 Cl 2.673507 1.751656 4.047161 2.907071 4.693741 6 7 8 9 10 6 C 0.000000 7 H 2.169791 0.000000 8 H 4.216204 4.076930 0.000000 9 H 2.126544 4.292524 5.166226 0.000000 10 H 1.095136 2.394190 5.133958 2.476610 0.000000 11 N 3.948961 5.084354 2.702582 3.659627 4.817725 12 H 4.067823 5.556065 3.681524 3.236920 4.845495 13 H 4.471436 5.444347 2.520621 4.275379 5.444417 14 H 2.823044 3.128436 2.393133 3.840300 3.887533 15 H 2.141013 3.863375 3.776673 1.797951 3.100713 16 H 3.517423 2.972671 1.802352 4.887349 4.150236 17 H 2.764178 3.793441 3.121521 3.039950 3.305892 18 Cl 4.055243 2.815126 2.738560 5.769255 4.821978 11 12 13 14 15 11 N 0.000000 12 H 1.003748 0.000000 13 H 1.004856 1.692287 0.000000 14 H 3.174620 3.762737 3.014139 0.000000 15 H 2.663148 2.606272 2.944472 2.224746 0.000000 16 H 3.378374 4.193474 3.699194 2.984327 4.002911 17 H 2.116441 2.383892 3.004001 3.430620 2.805782 18 Cl 4.919136 5.720940 4.772772 2.389450 4.454098 16 17 18 16 H 0.000000 17 H 2.507275 0.000000 18 Cl 2.779474 4.660230 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1678835 1.1705094 0.8392021 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8058093442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000032 0.000166 0.000033 Rot= 1.000000 -0.000096 -0.000073 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.740096781130E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.23D-02 Max=1.45D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.74D-03 Max=2.03D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=3.79D-04 Max=3.45D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=7.36D-05 Max=8.17D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.74D-05 Max=1.20D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.81D-06 Max=3.63D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=6.94D-07 Max=6.05D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 51 RMS=1.06D-07 Max=7.90D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 14 RMS=1.53D-08 Max=1.16D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.95D-08 NDo= 57 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 -0.002216148 0.002621715 -0.001246425 2 6 -0.013813753 0.017826159 -0.013954163 3 6 0.001853619 -0.007053361 0.004866998 4 6 0.008617965 -0.019447519 0.014331328 5 6 -0.000022918 0.005226658 -0.002499325 6 6 0.001467315 0.001395024 0.000295268 7 1 0.000253996 0.000080281 0.000416156 8 1 0.000208513 -0.000535679 0.000382587 9 1 -0.000026001 0.000535098 -0.000344725 10 1 0.000076609 -0.000086128 0.000281967 11 7 0.004420752 -0.003281303 -0.000898541 12 1 -0.000671150 0.001256635 -0.001055848 13 1 -0.000043877 0.000317381 -0.000272963 14 1 -0.000067005 0.000066369 0.000370733 15 1 0.000082771 0.000086116 0.000141181 16 1 0.000032638 -0.000239098 0.000073634 17 1 0.000167574 -0.000329794 0.000093784 18 17 -0.000320900 0.001561445 -0.000981646 ------------------------------------------------------------------- Cartesian Forces: Max 0.019447519 RMS 0.005320625 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 = 0.000004687 at pt 45 Maximum DWI gradient std dev = 0.006087116 at pt 71 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 = 0.28291 NET REACTION COORDINATE UP TO THIS POINT = 1.69748 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415568 1.394170 0.306499 2 6 0 -0.780989 0.311164 -0.402070 3 6 0 1.509327 -1.022075 0.621499 4 6 0 0.196282 -1.311733 0.732622 5 6 0 1.907761 1.522605 -0.551406 6 6 0 0.915860 1.977689 0.225067 7 1 0 -1.090900 1.838796 1.040383 8 1 0 -0.299611 -2.067723 0.142357 9 1 0 2.900857 1.944929 -0.536697 10 1 0 1.083724 2.824187 0.899303 11 7 0 2.340521 -1.673763 -0.299710 12 1 0 3.229872 -1.264276 -0.521889 13 1 0 1.916959 -2.186328 -1.053401 14 1 0 -0.261131 -0.115715 -1.258343 15 1 0 1.792948 0.742887 -1.287077 16 1 0 -0.382307 -0.999230 1.590977 17 1 0 2.016839 -0.325587 1.300636 18 17 0 -2.395251 -0.326549 -0.208997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344806 0.000000 3 C 3.105267 2.840910 0.000000 4 C 2.806751 2.208253 1.349199 0.000000 5 C 2.479990 2.952840 2.830168 3.551248 0.000000 6 C 1.455962 2.459654 3.083496 3.405246 1.339358 7 H 1.091949 2.123764 3.888602 3.417220 3.409653 8 H 3.467721 2.487414 2.143645 1.079742 4.271329 9 H 3.465975 4.030298 3.475757 4.419473 1.079265 10 H 2.155051 3.389102 3.879696 4.233341 2.116059 11 N 4.168420 3.700573 1.401502 2.407184 3.235336 12 H 4.587242 4.310844 2.079970 3.283096 3.084729 13 H 4.484414 3.733714 2.080130 2.629738 3.742762 14 H 2.179985 1.088890 2.736753 2.367198 2.808548 15 H 2.800213 2.755861 2.614995 3.293933 1.078126 16 H 2.716496 2.418330 2.125721 1.081294 4.024161 17 H 3.140457 3.336540 1.097219 2.146986 2.618735 18 Cl 2.673154 1.746367 4.052062 2.928016 4.696011 6 7 8 9 10 6 C 0.000000 7 H 2.170510 0.000000 8 H 4.224875 4.085766 0.000000 9 H 2.126399 4.293316 5.177401 0.000000 10 H 1.095140 2.391629 5.139783 2.477329 0.000000 11 N 3.954510 5.090046 2.705721 3.669478 4.821693 12 H 4.052522 5.544260 3.680217 3.226061 4.831280 13 H 4.469420 5.443599 2.521326 4.278121 5.441745 14 H 2.822791 3.129340 2.402869 3.842550 3.886785 15 H 2.140233 3.864539 3.784391 1.798732 3.100817 16 H 3.523208 2.976517 1.801948 4.896349 4.152852 17 H 2.770214 3.796094 3.121311 3.051643 3.309509 18 Cl 4.057262 2.819752 2.747152 5.771980 4.822731 11 12 13 14 15 11 N 0.000000 12 H 1.003986 0.000000 13 H 1.005077 1.690097 0.000000 14 H 3.180422 3.748154 3.012227 0.000000 15 H 2.667382 2.584370 2.941136 2.226491 0.000000 16 H 3.382822 4.193125 3.699806 2.985617 4.006233 17 H 2.117417 2.382055 3.002303 3.432429 2.808563 18 Cl 4.924505 5.711326 4.771472 2.387477 4.454992 16 17 18 16 H 0.000000 17 H 2.508783 0.000000 18 Cl 2.782867 4.663210 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1486826 1.1671425 0.8359901 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4798946474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000011 0.000186 0.000028 Rot= 1.000000 -0.000107 -0.000086 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708656866898E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.23D-02 Max=1.45D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.63D-03 Max=1.86D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=3.46D-04 Max=3.01D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=6.58D-05 Max=7.06D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.54D-05 Max=1.10D-04 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.41D-06 Max=3.16D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=6.20D-07 Max=5.23D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 51 RMS=8.97D-08 Max=6.67D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 7 RMS=1.29D-08 Max=1.13D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.92D-08 NDo= 57 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 -0.002028099 0.002955934 -0.001281434 2 6 -0.012442468 0.016284815 -0.012753112 3 6 0.002278067 -0.007251966 0.004748475 4 6 0.007710868 -0.018114319 0.013376250 5 6 -0.000097663 0.005019213 -0.002419349 6 6 0.001019528 0.001403851 0.000216129 7 1 0.000226545 0.000083471 0.000365566 8 1 0.000248489 -0.000687727 0.000517759 9 1 -0.000047114 0.000538550 -0.000328011 10 1 0.000075613 -0.000076210 0.000259433 11 7 0.004548697 -0.003257429 -0.000755763 12 1 -0.000740308 0.001252841 -0.001050713 13 1 -0.000062343 0.000327935 -0.000254973 14 1 -0.000218033 0.000325505 0.000109174 15 1 0.000054553 0.000176274 0.000046740 16 1 0.000122732 -0.000421536 0.000222843 17 1 0.000182945 -0.000370817 0.000133945 18 17 -0.000832012 0.001811614 -0.001152958 ------------------------------------------------------------------- Cartesian Forces: Max 0.018114319 RMS 0.004945586 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 = 0.000003218 at pt 45 Maximum DWI gradient std dev = 0.005457621 at pt 71 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 = 0.28290 NET REACTION COORDINATE UP TO THIS POINT = 1.98038 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417992 1.397777 0.304862 2 6 0 -0.795183 0.330000 -0.416625 3 6 0 1.512038 -1.030969 0.627233 4 6 0 0.205317 -1.332823 0.748172 5 6 0 1.907508 1.528618 -0.554256 6 6 0 0.916947 1.979425 0.225220 7 1 0 -1.088091 1.840123 1.045755 8 1 0 -0.296024 -2.078160 0.150354 9 1 0 2.900186 1.952716 -0.541188 10 1 0 1.084800 2.823186 0.902959 11 7 0 2.345180 -1.677180 -0.300423 12 1 0 3.220700 -1.245666 -0.537506 13 1 0 1.916046 -2.181743 -1.056914 14 1 0 -0.264546 -0.110121 -1.258869 15 1 0 1.793528 0.745776 -1.287167 16 1 0 -0.380319 -1.006029 1.595184 17 1 0 2.019508 -0.331299 1.302721 18 17 0 -2.395688 -0.325737 -0.209507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342746 0.000000 3 C 3.118934 2.874916 0.000000 4 C 2.835704 2.263345 1.346573 0.000000 5 C 2.482570 2.959758 2.846717 3.575138 0.000000 6 C 1.458328 2.462511 3.094870 3.427956 1.338664 7 H 1.092531 2.122456 3.896024 3.439338 3.410379 8 H 3.481506 2.523858 2.143154 1.079007 4.284959 9 H 3.469014 4.037880 3.492068 4.440667 1.079555 10 H 2.155898 3.389929 3.887553 4.250866 2.115710 11 N 4.178140 3.728828 1.404372 2.407726 3.245478 12 H 4.575746 4.315629 2.078999 3.279191 3.069431 13 H 4.484990 3.750945 2.079388 2.627849 3.744264 14 H 2.177741 1.088420 2.749835 2.396661 2.810652 15 H 2.801872 2.762633 2.626973 3.314452 1.078422 16 H 2.728486 2.450401 2.125692 1.080368 4.034685 17 H 3.150688 3.363920 1.096973 2.145196 2.630628 18 Cl 2.673268 1.741983 4.058055 2.949000 4.698402 6 7 8 9 10 6 C 0.000000 7 H 2.170913 0.000000 8 H 4.235670 4.096590 0.000000 9 H 2.126342 4.293881 5.190563 0.000000 10 H 1.095188 2.389197 5.147454 2.477681 0.000000 11 N 3.960671 5.096172 2.709233 3.679965 4.825969 12 H 4.036117 5.531228 3.678796 3.214403 4.815866 13 H 4.467369 5.442560 2.522197 4.281150 5.438877 14 H 2.822171 3.129372 2.420760 3.845242 3.885682 15 H 2.139533 3.865728 3.795696 1.799411 3.100739 16 H 3.531663 2.983856 1.801140 4.907135 4.157961 17 H 2.777786 3.799774 3.121084 3.064689 3.314252 18 Cl 4.059103 2.824260 2.758455 5.774742 4.823598 11 12 13 14 15 11 N 0.000000 12 H 1.004464 0.000000 13 H 1.005494 1.687645 0.000000 14 H 3.191389 3.735876 3.014529 0.000000 15 H 2.673705 2.562157 2.939114 2.229132 0.000000 16 H 3.387051 4.192032 3.699895 2.993606 4.012778 17 H 2.118378 2.380203 3.000454 3.439124 2.814015 18 Cl 4.930568 5.700673 4.770106 2.385251 4.456347 16 17 18 16 H 0.000000 17 H 2.509974 0.000000 18 Cl 2.789520 4.666993 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1287101 1.1635695 0.8325787 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1311762229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000014 0.000196 0.000027 Rot= 1.000000 -0.000118 -0.000097 -0.000057 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679823375852E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.22D-02 Max=1.45D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.56D-03 Max=1.81D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=3.19D-04 Max=2.76D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=6.03D-05 Max=6.73D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.37D-05 Max=9.82D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=3.06D-06 Max=2.65D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=5.61D-07 Max=4.50D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 51 RMS=8.39D-08 Max=6.33D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.09D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.87D-08 NDo= 57 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 -0.001852745 0.003091818 -0.001314525 2 6 -0.010648632 0.014290802 -0.011080020 3 6 0.002466855 -0.007257982 0.004514511 4 6 0.006729062 -0.016272335 0.012009648 5 6 -0.000224868 0.004737436 -0.002294683 6 6 0.000592743 0.001419543 0.000093193 7 1 0.000195579 0.000068801 0.000317239 8 1 0.000264699 -0.000780528 0.000601013 9 1 -0.000063792 0.000519147 -0.000293532 10 1 0.000067209 -0.000067096 0.000234356 11 7 0.004508310 -0.003097926 -0.000643683 12 1 -0.000789924 0.001186027 -0.000986301 13 1 -0.000068410 0.000295826 -0.000210252 14 1 -0.000332131 0.000529264 -0.000137073 15 1 0.000027085 0.000249673 -0.000038865 16 1 0.000193349 -0.000559843 0.000346144 17 1 0.000185955 -0.000403755 0.000164658 18 17 -0.001250343 0.002051127 -0.001281827 ------------------------------------------------------------------- Cartesian Forces: Max 0.016272335 RMS 0.004435450 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 = 0.000001946 at pt 34 Maximum DWI gradient std dev = 0.005323396 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 = 0.28289 NET REACTION COORDINATE UP TO THIS POINT = 2.26326 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420458 1.401932 0.303023 2 6 0 -0.808543 0.348213 -0.430582 3 6 0 1.515275 -1.040845 0.633285 4 6 0 0.214053 -1.353830 0.763625 5 6 0 1.907040 1.534948 -0.557286 6 6 0 0.917584 1.981411 0.225214 7 1 0 -1.085417 1.841255 1.051022 8 1 0 -0.291841 -2.090814 0.160315 9 1 0 2.899166 1.960974 -0.545583 10 1 0 1.085810 2.822223 0.906647 11 7 0 2.350237 -1.680774 -0.301090 12 1 0 3.210260 -1.226057 -0.553788 13 1 0 1.915036 -2.177509 -1.060041 14 1 0 -0.270134 -0.100864 -1.262655 15 1 0 1.793745 0.750120 -1.288479 16 1 0 -0.377001 -1.015575 1.601438 17 1 0 2.022503 -0.338140 1.305525 18 17 0 -2.396343 -0.324714 -0.210131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341310 0.000000 3 C 3.134213 2.908853 0.000000 4 C 2.865132 2.317063 1.344666 0.000000 5 C 2.484969 2.966275 2.864551 3.599451 0.000000 6 C 1.460207 2.465141 3.107698 3.450894 1.338155 7 H 1.093013 2.121552 3.904434 3.461183 3.411052 8 H 3.498025 2.562224 2.142849 1.078451 4.300718 9 H 3.471680 4.044914 3.509387 4.462262 1.079791 10 H 2.156486 3.390794 3.896467 4.268469 2.115323 11 N 4.188648 3.756521 1.407028 2.409106 3.256214 12 H 4.563175 4.317903 2.077600 3.275540 3.053121 13 H 4.486076 3.767410 2.078261 2.626318 3.746354 14 H 2.175395 1.088072 2.768726 2.431085 2.813097 15 H 2.803646 2.769372 2.641644 3.336640 1.078626 16 H 2.744469 2.485006 2.125716 1.079672 4.047481 17 H 3.162423 3.391161 1.096805 2.143776 2.644213 18 Cl 2.673716 1.738545 4.065089 2.970092 4.700847 6 7 8 9 10 6 C 0.000000 7 H 2.171086 0.000000 8 H 4.248521 4.109049 0.000000 9 H 2.126314 4.294226 5.205554 0.000000 10 H 1.095270 2.386917 5.156827 2.477696 0.000000 11 N 3.967504 5.102608 2.713227 3.690992 4.830567 12 H 4.018838 5.516943 3.677290 3.202189 4.799451 13 H 4.465804 5.441486 2.523309 4.284883 5.436248 14 H 2.821400 3.128835 2.446470 3.848354 3.884442 15 H 2.138925 3.866964 3.810457 1.800004 3.100542 16 H 3.542861 2.994377 1.800063 4.919635 4.165483 17 H 2.787156 3.804432 3.120827 3.079134 3.320300 18 Cl 4.060769 2.828507 2.772232 5.777483 4.824500 11 12 13 14 15 11 N 0.000000 12 H 1.005119 0.000000 13 H 1.006058 1.684980 0.000000 14 H 3.207346 3.725815 3.021338 0.000000 15 H 2.682138 2.539993 2.939033 2.232586 0.000000 16 H 3.391155 4.190197 3.699594 3.008513 4.022616 17 H 2.119266 2.378279 2.998455 3.450803 2.822322 18 Cl 4.937327 5.688983 4.768982 2.382999 4.458132 16 17 18 16 H 0.000000 17 H 2.510797 0.000000 18 Cl 2.799431 4.671573 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1079983 1.1598333 0.8289797 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7621491940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000041 0.000192 0.000031 Rot= 1.000000 -0.000128 -0.000106 -0.000063 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654144506464E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.45D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.50D-03 Max=1.80D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.97D-04 Max=2.77D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=5.55D-05 Max=6.42D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.23D-05 Max=8.70D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.76D-06 Max=2.17D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=5.14D-07 Max=3.87D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 50 RMS=8.00D-08 Max=6.16D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 6 RMS=1.25D-08 Max=1.05D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.78D-08 NDo= 57 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 -0.001685552 0.003042990 -0.001307838 2 6 -0.008748284 0.012126245 -0.009238050 3 6 0.002480076 -0.007084597 0.004202275 4 6 0.005775051 -0.014246380 0.010464550 5 6 -0.000385377 0.004418299 -0.002150057 6 6 0.000212315 0.001454397 -0.000052829 7 1 0.000164291 0.000041629 0.000273911 8 1 0.000260507 -0.000808602 0.000626250 9 1 -0.000075166 0.000481177 -0.000248455 10 1 0.000052583 -0.000056837 0.000207553 11 7 0.004309026 -0.002821930 -0.000572640 12 1 -0.000808366 0.001061133 -0.000873806 13 1 -0.000059513 0.000221208 -0.000146617 14 1 -0.000398690 0.000655404 -0.000326937 15 1 0.000001161 0.000301186 -0.000107031 16 1 0.000239021 -0.000642405 0.000429038 17 1 0.000181137 -0.000426158 0.000186269 18 17 -0.001514221 0.002283238 -0.001365586 ------------------------------------------------------------------- Cartesian Forces: Max 0.014246380 RMS 0.003875657 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 = 0.000000970 at pt 33 Maximum DWI gradient std dev = 0.005741103 at pt 72 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 = 0.28288 NET REACTION COORDINATE UP TO THIS POINT = 2.54614 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423005 1.406532 0.300989 2 6 0 -0.820936 0.365667 -0.443764 3 6 0 1.518973 -1.051785 0.639691 4 6 0 0.222573 -1.374768 0.778913 5 6 0 1.906250 1.541692 -0.560545 6 6 0 0.917732 1.983759 0.224981 7 1 0 -1.082895 1.841981 1.056295 8 1 0 -0.287214 -2.105308 0.171802 9 1 0 2.897788 1.969612 -0.549765 10 1 0 1.086642 2.821352 0.910363 11 7 0 2.355641 -1.684481 -0.301762 12 1 0 3.198710 -1.206040 -0.570267 13 1 0 1.914178 -2.174403 -1.062373 14 1 0 -0.277590 -0.088392 -1.269553 15 1 0 1.793524 0.755922 -1.291017 16 1 0 -0.372444 -1.027681 1.609621 17 1 0 2.025826 -0.346272 1.309098 18 17 0 -2.397192 -0.323416 -0.210881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340301 0.000000 3 C 3.151082 2.942485 0.000000 4 C 2.894963 2.369168 1.343263 0.000000 5 C 2.487155 2.972242 2.883864 3.624176 0.000000 6 C 1.461692 2.467470 3.122178 3.474160 1.337775 7 H 1.093415 2.120920 3.913713 3.482622 3.411646 8 H 3.516837 2.601825 2.142695 1.078033 4.318359 9 H 3.473976 4.051270 3.527715 4.484087 1.079990 10 H 2.156870 3.391593 3.906579 4.286177 2.114912 11 N 4.199827 3.783373 1.409486 2.411174 3.267585 12 H 4.549883 4.317849 2.075887 3.272024 3.036541 13 H 4.488238 3.783581 2.076892 2.625124 3.749835 14 H 2.173142 1.087806 2.793022 2.470048 2.815852 15 H 2.805491 2.775885 2.659101 3.360407 1.078764 16 H 2.764140 2.521696 2.125748 1.079162 4.062480 17 H 3.175749 3.418104 1.096701 2.142573 2.659750 18 Cl 2.674349 1.735987 4.073124 2.991354 4.703245 6 7 8 9 10 6 C 0.000000 7 H 2.171104 0.000000 8 H 4.263236 4.122684 0.000000 9 H 2.126277 4.294363 5.222055 0.000000 10 H 1.095373 2.384818 5.167681 2.477435 0.000000 11 N 3.975050 5.109186 2.717727 3.702408 4.835507 12 H 4.001262 5.501661 3.675732 3.189944 4.782570 13 H 4.465478 5.440822 2.524696 4.289885 5.434526 14 H 2.820679 3.128006 2.479021 3.851817 3.883268 15 H 2.138421 3.868227 3.828308 1.800527 3.100283 16 H 3.556762 3.007635 1.798851 4.933673 4.175278 17 H 2.798612 3.810053 3.120545 3.094997 3.327897 18 Cl 4.062235 2.832323 2.788117 5.780107 4.825334 11 12 13 14 15 11 N 0.000000 12 H 1.005865 0.000000 13 H 1.006699 1.682235 0.000000 14 H 3.227696 3.717902 3.032856 0.000000 15 H 2.692614 2.518596 2.941708 2.236702 0.000000 16 H 3.395175 4.187703 3.699076 3.030001 4.035636 17 H 2.120011 2.376314 2.996398 3.467227 2.833619 18 Cl 4.944712 5.676469 4.768554 2.380911 4.460243 16 17 18 16 H 0.000000 17 H 2.511241 0.000000 18 Cl 2.812441 4.676959 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0866030 1.1559873 0.8252108 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3759995963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000064 0.000165 0.000044 Rot= 1.000000 -0.000135 -0.000111 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.631774790884E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.44D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.46D-03 Max=1.79D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.80D-04 Max=2.74D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=5.14D-05 Max=6.07D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.11D-05 Max=7.82D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.51D-06 Max=1.75D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=4.74D-07 Max=3.60D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 51 RMS=7.69D-08 Max=5.68D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 6 RMS=1.23D-08 Max=1.01D-07 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.69D-08 NDo= 57 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 -0.001515092 0.002838114 -0.001237212 2 6 -0.006956819 0.009994734 -0.007451179 3 6 0.002385640 -0.006751829 0.003837012 4 6 0.004902041 -0.012258788 0.008905973 5 6 -0.000557396 0.004083911 -0.001998999 6 6 -0.000110793 0.001504794 -0.000199718 7 1 0.000134756 0.000009316 0.000235093 8 1 0.000242443 -0.000780967 0.000600859 9 1 -0.000082199 0.000432000 -0.000202098 10 1 0.000033330 -0.000042920 0.000177927 11 7 0.003963346 -0.002460120 -0.000528033 12 1 -0.000785878 0.000890774 -0.000730968 13 1 -0.000036316 0.000114136 -0.000075165 14 1 -0.000420038 0.000703258 -0.000440268 15 1 -0.000022903 0.000329647 -0.000153473 16 1 0.000261166 -0.000673170 0.000468536 17 1 0.000172743 -0.000436302 0.000199223 18 17 -0.001608030 0.002503412 -0.001407511 ------------------------------------------------------------------- Cartesian Forces: Max 0.012258788 RMS 0.003324513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 33 Maximum DWI gradient std dev = 0.006559628 at pt 72 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 = 0.28288 NET REACTION COORDINATE UP TO THIS POINT = 2.82902 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425641 1.411437 0.298820 2 6 0 -0.832292 0.382225 -0.456050 3 6 0 1.523101 -1.063818 0.646459 4 6 0 0.230957 -1.395695 0.793972 5 6 0 1.905029 1.548941 -0.564082 6 6 0 0.917343 1.986597 0.224459 7 1 0 -1.080549 1.842125 1.061646 8 1 0 -0.282269 -2.121191 0.184282 9 1 0 2.896020 1.978566 -0.553710 10 1 0 1.087151 2.820716 0.914020 11 7 0 2.361291 -1.688221 -0.302470 12 1 0 3.186430 -1.186445 -0.586398 13 1 0 1.913795 -2.173298 -1.063511 14 1 0 -0.286491 -0.073371 -1.279091 15 1 0 1.792764 0.763123 -1.294712 16 1 0 -0.366762 -1.042125 1.619509 17 1 0 2.029515 -0.355817 1.313484 18 17 0 -2.398195 -0.321766 -0.211772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339578 0.000000 3 C 3.169437 2.975641 0.000000 4 C 2.925113 2.419515 1.342214 0.000000 5 C 2.489082 2.977553 2.904787 3.649344 0.000000 6 C 1.462855 2.469478 3.138480 3.497909 1.337483 7 H 1.093755 2.120457 3.923758 3.503595 3.412129 8 H 3.537391 2.641901 2.142663 1.077714 4.337533 9 H 3.475899 4.056865 3.547028 4.506045 1.080161 10 H 2.157100 3.392284 3.918066 4.304138 2.114502 11 N 4.211462 3.809108 1.411703 2.413727 3.279608 12 H 4.536481 4.315999 2.074039 3.268643 3.020732 13 H 4.492129 3.800092 2.075472 2.624281 3.755605 14 H 2.171133 1.087595 2.821941 2.512744 2.818846 15 H 2.807307 2.781969 2.679287 3.385608 1.078858 16 H 2.787051 2.559968 2.125766 1.078792 4.079550 17 H 3.190693 3.444691 1.096651 2.141506 2.677471 18 Cl 2.675008 1.734165 4.082127 3.012853 4.705465 6 7 8 9 10 6 C 0.000000 7 H 2.171020 0.000000 8 H 4.279556 4.137015 0.000000 9 H 2.126211 4.294310 5.239672 0.000000 10 H 1.095484 2.382931 5.179795 2.476985 0.000000 11 N 3.983330 5.115703 2.722646 3.714078 4.840846 12 H 3.984274 5.485927 3.674177 3.178474 4.766085 13 H 4.467270 5.441140 2.526341 4.296817 5.434532 14 H 2.820167 3.127091 2.516952 3.855515 3.882315 15 H 2.138020 3.869444 3.848695 1.800988 3.100012 16 H 3.573269 3.023178 1.797609 4.949061 4.187257 17 H 2.812438 3.816657 3.120255 3.112328 3.337361 18 Cl 4.063450 2.835526 2.805696 5.782488 4.825996 11 12 13 14 15 11 N 0.000000 12 H 1.006603 0.000000 13 H 1.007341 1.679618 0.000000 14 H 3.251504 3.712134 3.049168 0.000000 15 H 2.704969 2.498966 2.947995 2.241264 0.000000 16 H 3.399076 4.184738 3.698525 3.057256 4.051563 17 H 2.120538 2.374436 2.994450 3.487851 2.847941 18 Cl 4.952588 5.663572 4.769369 2.379110 4.462497 16 17 18 16 H 0.000000 17 H 2.511338 0.000000 18 Cl 2.828291 4.683181 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0645978 1.1520933 0.8212949 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9763825058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000080 0.000111 0.000066 Rot= 1.000000 -0.000136 -0.000112 -0.000068 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612613367364E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.43D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.43D-03 Max=1.78D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.68D-04 Max=2.69D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.79D-05 Max=5.71D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=1.02D-05 Max=7.37D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.31D-06 Max=1.60D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=4.43D-07 Max=3.35D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 50 RMS=7.42D-08 Max=5.71D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 3 RMS=1.20D-08 Max=9.75D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.56D-08 NDo= 57 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 -0.001335217 0.002516915 -0.001099646 2 6 -0.005388113 0.008029988 -0.005853215 3 6 0.002234126 -0.006284400 0.003437440 4 6 0.004135233 -0.010435846 0.007435720 5 6 -0.000720780 0.003747142 -0.001847736 6 6 -0.000371735 0.001556616 -0.000328193 7 1 0.000108235 -0.000021589 0.000199706 8 1 0.000217607 -0.000715173 0.000539915 9 1 -0.000086985 0.000380438 -0.000163366 10 1 0.000011209 -0.000023504 0.000144320 11 7 0.003500794 -0.002067157 -0.000481313 12 1 -0.000721404 0.000697867 -0.000579665 13 1 -0.000003379 -0.000003773 -0.000008572 14 1 -0.000405499 0.000686627 -0.000478589 15 1 -0.000044301 0.000336303 -0.000177342 16 1 0.000264768 -0.000665196 0.000470716 17 1 0.000163210 -0.000433393 0.000204009 18 17 -0.001557770 0.002698134 -0.001414190 ------------------------------------------------------------------- Cartesian Forces: Max 0.010435846 RMS 0.002816144 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= -0.0000051028 Current lowest Hessian eigenvalue = 0.0000030076 Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 72 Maximum DWI gradient std dev = 0.007487677 at pt 36 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 = 0.28287 NET REACTION COORDINATE UP TO THIS POINT = 3.11189 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428342 1.416468 0.296625 2 6 0 -0.842578 0.397760 -0.467367 3 6 0 1.527648 -1.076904 0.653568 4 6 0 0.239283 -1.416699 0.808733 5 6 0 1.903265 1.556777 -0.567946 6 6 0 0.916363 1.990051 0.223599 7 1 0 -1.078410 1.841560 1.067109 8 1 0 -0.277080 -2.138033 0.197198 9 1 0 2.893781 1.987862 -0.557547 10 1 0 1.087158 2.820561 0.917431 11 7 0 2.367049 -1.691942 -0.303206 12 1 0 3.173949 -1.168145 -0.601683 13 1 0 1.914199 -2.174885 -1.063198 14 1 0 -0.296345 -0.056597 -1.290573 15 1 0 1.791359 0.771581 -1.299396 16 1 0 -0.360076 -1.058729 1.630825 17 1 0 2.033622 -0.366827 1.318705 18 17 0 -2.399305 -0.319684 -0.212821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339044 0.000000 3 C 3.189077 3.008172 0.000000 4 C 2.955472 2.468019 1.341425 0.000000 5 C 2.490695 2.982129 2.927364 3.675002 0.000000 6 C 1.463750 2.471173 3.156699 3.522323 1.337252 7 H 1.094046 2.120092 3.934461 3.524106 3.412461 8 H 3.559107 2.681731 2.142735 1.077464 4.357864 9 H 3.477443 4.061643 3.567340 4.528148 1.080308 10 H 2.157224 3.392861 3.931143 4.322624 2.114125 11 N 4.223295 3.833473 1.413606 2.416517 3.292318 12 H 4.523680 4.313072 2.072266 3.265473 3.006822 13 H 4.498271 3.817505 2.074192 2.623798 3.764399 14 H 2.169456 1.087419 2.854410 2.558097 2.821958 15 H 2.808956 2.787407 2.701945 3.411996 1.078924 16 H 2.812712 2.599342 2.125762 1.078522 4.098558 17 H 3.207189 3.470904 1.096643 2.140551 2.697536 18 Cl 2.675529 1.732893 4.092061 3.034659 4.707370 6 7 8 9 10 6 C 0.000000 7 H 2.170871 0.000000 8 H 4.297218 4.151630 0.000000 9 H 2.126118 4.294091 5.258043 0.000000 10 H 1.095591 2.381288 5.193027 2.476456 0.000000 11 N 3.992378 5.121971 2.727787 3.726003 4.846726 12 H 3.968877 5.470443 3.672669 3.168726 4.751019 13 H 4.471937 5.442954 2.528174 4.306244 5.437037 14 H 2.819955 3.126226 2.558556 3.859280 3.881674 15 H 2.137709 3.870501 3.870929 1.801393 3.099764 16 H 3.592302 3.040634 1.796406 4.965710 4.201464 17 H 2.828851 3.824267 3.119983 3.131255 3.349068 18 Cl 4.064356 2.837950 2.824596 5.784494 4.826389 11 12 13 14 15 11 N 0.000000 12 H 1.007243 0.000000 13 H 1.007917 1.677347 0.000000 14 H 3.277638 3.708510 3.070073 0.000000 15 H 2.718963 2.482116 2.958470 2.245988 0.000000 16 H 3.402741 4.181554 3.698094 3.089158 4.070001 17 H 2.120778 2.372835 2.992792 3.511883 2.865157 18 Cl 4.960785 5.650863 4.771921 2.377647 4.464658 16 17 18 16 H 0.000000 17 H 2.511162 0.000000 18 Cl 2.846695 4.690270 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0420738 1.1482174 0.8172576 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5673158142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000086 0.000032 0.000095 Rot= 1.000000 -0.000132 -0.000110 -0.000068 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.596404506191E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.42D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.41D-03 Max=1.77D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.58D-04 Max=2.63D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.48D-05 Max=5.36D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=9.52D-06 Max=6.97D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.14D-06 Max=1.55D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=4.22D-07 Max=3.10D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 48 RMS=7.18D-08 Max=5.26D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 2 RMS=1.16D-08 Max=9.39D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.54D-08 NDo= 57 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 -0.001147687 0.002126700 -0.000909676 2 6 -0.004079096 0.006307167 -0.004500718 3 6 0.002052547 -0.005710745 0.003020876 4 6 0.003481364 -0.008830652 0.006108575 5 6 -0.000859034 0.003416003 -0.001699329 6 6 -0.000568391 0.001593348 -0.000425640 7 1 0.000085455 -0.000046987 0.000167607 8 1 0.000192023 -0.000630379 0.000460141 9 1 -0.000091565 0.000334400 -0.000138102 10 1 -0.000011766 0.000001699 0.000106929 11 7 0.002975603 -0.001713056 -0.000408321 12 1 -0.000626495 0.000510528 -0.000439758 13 1 0.000031393 -0.000104543 0.000042689 14 1 -0.000366589 0.000625876 -0.000458605 15 1 -0.000061551 0.000323875 -0.000180585 16 1 0.000255408 -0.000633352 0.000446209 17 1 0.000152912 -0.000417614 0.000201327 18 17 -0.001414530 0.002847732 -0.001393619 ------------------------------------------------------------------- Cartesian Forces: Max 0.008830652 RMS 0.002366947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000411 at pt 69 Maximum DWI gradient std dev = 0.008264995 at pt 36 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 = 0.28286 NET REACTION COORDINATE UP TO THIS POINT = 3.39476 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431062 1.421427 0.294549 2 6 0 -0.851777 0.412155 -0.477668 3 6 0 1.532597 -1.090912 0.660961 4 6 0 0.247620 -1.437863 0.823107 5 6 0 1.900859 1.565269 -0.572181 6 6 0 0.914748 1.994229 0.222373 7 1 0 -1.076499 1.840204 1.072703 8 1 0 -0.271646 -2.155491 0.210031 9 1 0 2.890935 1.997669 -0.561584 10 1 0 1.086462 2.821230 0.920302 11 7 0 2.372783 -1.695680 -0.303907 12 1 0 3.161767 -1.151815 -0.615764 13 1 0 1.915571 -2.179357 -1.061441 14 1 0 -0.306631 -0.038894 -1.303203 15 1 0 1.789235 0.781048 -1.304793 16 1 0 -0.352513 -1.077385 1.643273 17 1 0 2.038175 -0.379254 1.324745 18 17 0 -2.400480 -0.317096 -0.214044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338637 0.000000 3 C 3.209682 3.039888 0.000000 4 C 2.985887 2.514608 1.340832 0.000000 5 C 2.491941 2.985902 2.951534 3.701193 0.000000 6 C 1.464418 2.472575 3.176821 3.547562 1.337063 7 H 1.094298 2.119782 3.945676 3.544195 3.412608 8 H 3.581466 2.720714 2.142885 1.077260 4.379006 9 H 3.478604 4.065561 3.588736 4.550534 1.080431 10 H 2.157289 3.393337 3.946030 4.342002 2.113809 11 N 4.235098 3.856287 1.415142 2.419287 3.305824 12 H 4.512058 4.309710 2.070732 3.262579 2.995720 13 H 4.506777 3.836005 2.073174 2.623622 3.776482 14 H 2.168140 1.087262 2.889194 2.604900 2.825021 15 H 2.810285 2.791982 2.726589 3.439201 1.078973 16 H 2.840648 2.639391 2.125737 1.078321 4.119410 17 H 3.225041 3.496690 1.096666 2.139716 2.719992 18 Cl 2.675768 1.731989 4.102867 3.056834 4.708830 6 7 8 9 10 6 C 0.000000 7 H 2.170680 0.000000 8 H 4.316001 4.166242 0.000000 9 H 2.126009 4.293742 5.276935 0.000000 10 H 1.095683 2.379924 5.207370 2.475957 0.000000 11 N 4.002283 5.127873 2.732867 3.738409 4.853431 12 H 3.955902 5.455823 3.671188 3.161572 4.738300 13 H 4.479804 5.446460 2.530045 4.318418 5.442481 14 H 2.820061 3.125483 2.602131 3.862902 3.881365 15 H 2.137469 3.871270 3.894250 1.801741 3.099562 16 H 3.613823 3.059744 1.795281 4.983703 4.218119 17 H 2.847935 3.832847 3.119756 3.152015 3.363396 18 Cl 4.064901 2.839470 2.844551 5.786017 4.826447 11 12 13 14 15 11 N 0.000000 12 H 1.007739 0.000000 13 H 1.008387 1.675552 0.000000 14 H 3.304964 3.706878 3.094868 0.000000 15 H 2.734316 2.468718 2.973075 2.250546 0.000000 16 H 3.406030 4.178391 3.697841 3.124467 4.090470 17 H 2.120719 2.371684 2.991536 3.538372 2.884917 18 Cl 4.969166 5.638858 4.776441 2.376525 4.466471 16 17 18 16 H 0.000000 17 H 2.510824 0.000000 18 Cl 2.867374 4.698233 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0191394 1.1444227 0.8131256 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1530499432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000083 -0.000061 0.000123 Rot= 1.000000 -0.000123 -0.000106 -0.000068 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.582809260130E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.41D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.39D-03 Max=1.76D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.51D-04 Max=2.58D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.23D-05 Max=5.04D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.93D-06 Max=6.64D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=2.00D-06 Max=1.50D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=4.02D-07 Max=2.96D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 48 RMS=6.95D-08 Max=5.17D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 2 RMS=1.14D-08 Max=9.20D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=1.54D-08 NDo= 57 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 -0.000959099 0.001715809 -0.000690652 2 6 -0.003022232 0.004856267 -0.003397109 3 6 0.001852221 -0.005067758 0.002606327 4 6 0.002933091 -0.007449734 0.004949707 5 6 -0.000960022 0.003096615 -0.001556086 6 6 -0.000701511 0.001603154 -0.000488293 7 1 0.000066974 -0.000065383 0.000139637 8 1 0.000169584 -0.000542288 0.000375919 9 1 -0.000096877 0.000298651 -0.000127531 10 1 -0.000033370 0.000031161 0.000067719 11 7 0.002455025 -0.001450814 -0.000304227 12 1 -0.000520459 0.000350782 -0.000322403 13 1 0.000059455 -0.000166821 0.000073699 14 1 -0.000314291 0.000541568 -0.000402869 15 1 -0.000073085 0.000296355 -0.000167462 16 1 0.000237742 -0.000589216 0.000405549 17 1 0.000141141 -0.000390323 0.000192128 18 17 -0.001234288 0.002931976 -0.001354053 ------------------------------------------------------------------- Cartesian Forces: Max 0.007449734 RMS 0.001981945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 68 Maximum DWI gradient std dev = 0.008775875 at pt 36 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 = 0.28285 NET REACTION COORDINATE UP TO THIS POINT = 3.67761 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433734 1.426116 0.292761 2 6 0 -0.859871 0.425311 -0.486910 3 6 0 1.537904 -1.105636 0.668555 4 6 0 0.256020 -1.459239 0.836996 5 6 0 1.897741 1.574466 -0.576825 6 6 0 0.912477 1.999216 0.220766 7 1 0 -1.074812 1.838015 1.078459 8 1 0 -0.265895 -2.173348 0.222358 9 1 0 2.887304 2.008292 -0.566271 10 1 0 1.084872 2.823132 0.922275 11 7 0 2.378407 -1.699570 -0.304470 12 1 0 3.150241 -1.137803 -0.628425 13 1 0 1.917877 -2.186282 -1.058526 14 1 0 -0.316850 -0.021020 -1.316210 15 1 0 1.786386 0.791178 -1.310533 16 1 0 -0.344224 -1.098018 1.656550 17 1 0 2.043148 -0.392930 1.331532 18 17 0 -2.401696 -0.313947 -0.215460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338316 0.000000 3 C 3.230842 3.070542 0.000000 4 C 3.016161 2.559194 1.340385 0.000000 5 C 2.492782 2.988824 2.977147 3.727936 0.000000 6 C 1.464893 2.473702 3.198715 3.573736 1.336903 7 H 1.094516 2.119508 3.957194 3.563889 3.412550 8 H 3.604062 2.758423 2.143079 1.077091 4.400696 9 H 3.479390 4.068593 3.611402 4.573465 1.080533 10 H 2.157337 3.393725 3.962932 4.362679 2.113581 11 N 4.246732 3.877480 1.416327 2.421824 3.320321 12 H 4.501904 4.306316 2.069498 3.259953 2.987946 13 H 4.517241 3.855262 2.072434 2.623616 3.791526 14 H 2.167175 1.087116 2.925029 2.651971 2.827841 15 H 2.811161 2.795513 2.752533 3.466739 1.079013 16 H 2.870398 2.679710 2.125699 1.078167 4.142046 17 H 3.243905 3.521899 1.096704 2.139020 2.744744 18 Cl 2.675627 1.731303 4.114450 3.079418 4.709761 6 7 8 9 10 6 C 0.000000 7 H 2.170471 0.000000 8 H 4.335764 4.180704 0.000000 9 H 2.125900 4.293309 5.296292 0.000000 10 H 1.095752 2.378883 5.222955 2.475580 0.000000 11 N 4.013209 5.133393 2.737580 3.751767 4.861376 12 H 3.945833 5.442428 3.669628 3.157675 4.728575 13 H 4.490635 5.451408 2.531737 4.333192 5.450843 14 H 2.820442 3.124893 2.646186 3.866151 3.881345 15 H 2.137276 3.871641 3.917911 1.802031 3.099418 16 H 3.637806 3.080298 1.794262 5.003286 4.237557 17 H 2.869596 3.842244 3.119589 3.174921 3.380657 18 Cl 4.065066 2.840033 2.865433 5.787001 4.826164 11 12 13 14 15 11 N 0.000000 12 H 1.008096 0.000000 13 H 1.008749 1.674221 0.000000 14 H 3.332501 3.706882 3.122302 0.000000 15 H 2.750723 2.458930 2.990997 2.254618 0.000000 16 H 3.408839 4.175402 3.697709 3.161957 4.112438 17 H 2.120427 2.371059 2.990682 3.566293 2.906638 18 Cl 4.977676 5.627902 4.782793 2.375718 4.467719 16 17 18 16 H 0.000000 17 H 2.510445 0.000000 18 Cl 2.890049 4.707023 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9959142 1.1407581 0.8089207 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7377012154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000076 -0.000155 0.000145 Rot= 1.000000 -0.000111 -0.000102 -0.000070 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.571459428343E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.40D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.38D-03 Max=1.75D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.45D-04 Max=2.52D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.15D-05 Max=5.04D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.46D-06 Max=6.34D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.90D-06 Max=1.46D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.82D-07 Max=2.84D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 47 RMS=6.74D-08 Max=5.04D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 2 RMS=1.11D-08 Max=9.15D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.53D-08 NDo= 57 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 -0.000777031 0.001325329 -0.000466637 2 6 -0.002191227 0.003676072 -0.002516879 3 6 0.001640706 -0.004402912 0.002213022 4 6 0.002474533 -0.006275868 0.003966040 5 6 -0.001016439 0.002794401 -0.001419942 6 6 -0.000775425 0.001582073 -0.000520598 7 1 0.000053273 -0.000077029 0.000116784 8 1 0.000151571 -0.000460897 0.000297608 9 1 -0.000102476 0.000273798 -0.000128487 10 1 -0.000051625 0.000061873 0.000029690 11 7 0.001993253 -0.001288681 -0.000182955 12 1 -0.000419318 0.000226986 -0.000228747 13 1 0.000075420 -0.000186985 0.000085209 14 1 -0.000257802 0.000450516 -0.000331911 15 1 -0.000078040 0.000258890 -0.000143679 16 1 0.000215310 -0.000539344 0.000356775 17 1 0.000127427 -0.000354467 0.000177635 18 17 -0.001062110 0.002936244 -0.001302928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006275868 RMS 0.001659342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000546 at pt 68 Maximum DWI gradient std dev = 0.009057370 at pt 36 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 = 0.28284 NET REACTION COORDINATE UP TO THIS POINT = 3.96044 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436274 1.430371 0.291430 2 6 0 -0.866856 0.437169 -0.495045 3 6 0 1.543499 -1.120841 0.676254 4 6 0 0.264502 -1.480833 0.850301 5 6 0 1.893890 1.584398 -0.581904 6 6 0 0.909564 2.005062 0.218771 7 1 0 -1.073297 1.834979 1.084445 8 1 0 -0.259729 -2.191506 0.233894 9 1 0 2.882718 2.020117 -0.572103 10 1 0 1.082238 2.826674 0.922974 11 7 0 2.383891 -1.703800 -0.304784 12 1 0 3.139618 -1.126209 -0.639496 13 1 0 1.920919 -2.194823 -1.054906 14 1 0 -0.326583 -0.003591 -1.328921 15 1 0 1.782900 0.801567 -1.316205 16 1 0 -0.335393 -1.120498 1.670341 17 1 0 2.048453 -0.407597 1.338936 18 17 0 -2.402954 -0.310220 -0.217090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338056 0.000000 3 C 3.252118 3.099862 0.000000 4 C 3.046068 2.601664 1.340044 0.000000 5 C 2.493211 2.990886 3.004006 3.755230 0.000000 6 C 1.465207 2.474569 3.222179 3.600889 1.336763 7 H 1.094705 2.119264 3.968766 3.583174 3.412288 8 H 3.626633 2.794617 2.143277 1.076955 4.422788 9 H 3.479828 4.070746 3.635591 4.597275 1.080615 10 H 2.157404 3.394037 3.982023 4.385042 2.113454 11 N 4.258149 3.897089 1.417229 2.423994 3.336037 12 H 4.493298 4.303121 2.068531 3.257536 2.983713 13 H 4.528909 3.874599 2.071907 2.623607 3.808802 14 H 2.166521 1.086975 2.960773 2.698266 2.830237 15 H 2.811515 2.797910 2.779003 3.494085 1.079046 16 H 2.901466 2.719867 2.125663 1.078045 4.166385 17 H 3.263321 3.546286 1.096742 2.138476 2.771563 18 Cl 2.675084 1.730735 4.126700 3.102415 4.710152 6 7 8 9 10 6 C 0.000000 7 H 2.170267 0.000000 8 H 4.356451 4.194986 0.000000 9 H 2.125805 4.292841 5.316237 0.000000 10 H 1.095794 2.378206 5.240023 2.475383 0.000000 11 N 4.025346 5.138586 2.741671 3.766676 4.871026 12 H 3.938860 5.430401 3.667864 3.157516 4.722225 13 H 4.503791 5.457239 2.533030 4.350159 5.461761 14 H 2.821010 3.124461 2.689579 3.868822 3.881522 15 H 2.137116 3.871553 3.941273 1.802263 3.099340 16 H 3.664164 3.102034 1.793367 5.024764 4.260094 17 H 2.893573 3.852172 3.119480 3.200292 3.401045 18 Cl 4.064884 2.839693 2.887220 5.787472 4.825600 11 12 13 14 15 11 N 0.000000 12 H 1.008348 0.000000 13 H 1.009024 1.673239 0.000000 14 H 3.359500 3.708116 3.150849 0.000000 15 H 2.767856 2.452538 3.010928 2.257955 0.000000 16 H 3.411139 4.172658 3.697579 3.200490 4.135330 17 H 2.120019 2.370915 2.990137 3.594646 2.929569 18 Cl 4.986346 5.618217 4.790569 2.375186 4.468277 16 17 18 16 H 0.000000 17 H 2.510135 0.000000 18 Cl 2.914405 4.716537 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725240 1.1372481 0.8046562 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3247647717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000067 -0.000236 0.000158 Rot= 1.000000 -0.000098 -0.000099 -0.000075 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.561994674350E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.39D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.37D-03 Max=1.74D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.41D-04 Max=2.47D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.09D-05 Max=5.02D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=8.10D-06 Max=6.08D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.81D-06 Max=1.42D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.64D-07 Max=2.72D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 47 RMS=6.55D-08 Max=4.88D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 2 RMS=1.09D-08 Max=9.06D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=1.52D-08 NDo= 57 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 -0.000607764 0.000983707 -0.000257466 2 6 -0.001555214 0.002746029 -0.001824538 3 6 0.001428048 -0.003765536 0.001855638 4 6 0.002088204 -0.005283913 0.003152093 5 6 -0.001026089 0.002513506 -0.001291886 6 6 -0.000798348 0.001532903 -0.000531469 7 1 0.000044550 -0.000082948 0.000099337 8 1 0.000137095 -0.000390659 0.000231138 9 1 -0.000107285 0.000256984 -0.000135357 10 1 -0.000065357 0.000090155 -0.000004329 11 7 0.001614082 -0.001196527 -0.000064177 12 1 -0.000329321 0.000136573 -0.000154937 13 1 0.000079190 -0.000177203 0.000081773 14 1 -0.000203860 0.000364194 -0.000260250 15 1 -0.000076596 0.000217273 -0.000115090 16 1 0.000190944 -0.000486604 0.000305395 17 1 0.000112216 -0.000314202 0.000159535 18 17 -0.000924494 0.002856268 -0.001245409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283913 RMS 0.001393389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 34 Maximum DWI gradient std dev = 0.009157904 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 = 0.28282 NET REACTION COORDINATE UP TO THIS POINT = 4.24327 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438597 1.434078 0.290708 2 6 0 -0.872756 0.447714 -0.502015 3 6 0 1.549294 -1.136313 0.683955 4 6 0 0.273044 -1.502590 0.862935 5 6 0 1.889348 1.595067 -0.587428 6 6 0 0.906063 2.011786 0.216376 7 1 0 -1.071840 1.831123 1.090766 8 1 0 -0.253081 -2.209944 0.244511 9 1 0 2.877066 2.033502 -0.579494 10 1 0 1.078480 2.832192 0.922074 11 7 0 2.389247 -1.708529 -0.304764 12 1 0 3.130140 -1.117041 -0.648784 13 1 0 1.924465 -2.204110 -1.051045 14 1 0 -0.335521 0.012953 -1.340812 15 1 0 1.778957 0.811827 -1.321427 16 1 0 -0.326215 -1.144556 1.684317 17 1 0 2.053961 -0.422961 1.346785 18 17 0 -2.404280 -0.305945 -0.218948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337840 0.000000 3 C 3.273112 3.127617 0.000000 4 C 3.075370 2.641900 1.339778 0.000000 5 C 2.493265 2.992145 3.031912 3.783051 0.000000 6 C 1.465395 2.475197 3.246983 3.628993 1.336639 7 H 1.094867 2.119057 3.980140 3.601981 3.411846 8 H 3.649033 2.829212 2.143444 1.076850 4.445248 9 H 3.479969 4.072086 3.661558 4.622281 1.080682 10 H 2.157514 3.394272 4.003423 4.409372 2.113429 11 N 4.269341 3.915222 1.417928 2.425747 3.353140 12 H 4.486283 4.300369 2.067762 3.255294 2.983096 13 H 4.541010 3.893334 2.071514 2.623479 3.827521 14 H 2.166120 1.086839 2.995500 2.742941 2.832086 15 H 2.811356 2.799214 2.805272 3.520758 1.079076 16 H 2.933279 2.759362 2.125635 1.077946 4.192265 17 H 3.282794 3.569567 1.096770 2.138078 2.800128 18 Cl 2.674199 1.730230 4.139504 3.125780 4.710081 6 7 8 9 10 6 C 0.000000 7 H 2.170092 0.000000 8 H 4.378059 4.209125 0.000000 9 H 2.125731 4.292387 5.337006 0.000000 10 H 1.095811 2.377914 5.258828 2.475383 0.000000 11 N 4.038832 5.143517 2.744999 3.783680 4.882764 12 H 3.935044 5.419810 3.665869 3.161450 4.719464 13 H 4.518548 5.463360 2.533813 4.368885 5.474780 14 H 2.821648 3.124176 2.731540 3.870779 3.881772 15 H 2.136980 3.871005 3.963891 1.802441 3.099328 16 H 3.692676 3.124568 1.792607 5.048356 4.285873 17 H 2.919500 3.862262 3.119417 3.228353 3.424611 18 Cl 4.064450 2.838627 2.909925 5.787540 4.824878 11 12 13 14 15 11 N 0.000000 12 H 1.008529 0.000000 13 H 1.009237 1.672479 0.000000 14 H 3.385448 3.710336 3.179130 0.000000 15 H 2.785364 2.449219 3.031526 2.260441 0.000000 16 H 3.412953 4.170193 3.697353 3.239030 4.158567 17 H 2.119604 2.371119 2.989792 3.622543 2.952911 18 Cl 4.995249 5.610030 4.799318 2.374877 4.468148 16 17 18 16 H 0.000000 17 H 2.509953 0.000000 18 Cl 2.940074 4.726640 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491015 1.1338887 0.8003353 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9167847068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000055 -0.000299 0.000163 Rot= 1.000000 -0.000084 -0.000096 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.554083978810E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.38D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.73D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.38D-04 Max=2.45D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.05D-05 Max=4.99D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.96D-06 Max=5.85D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.73D-06 Max=1.40D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.47D-07 Max=2.60D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 47 RMS=6.37D-08 Max=4.71D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 2 RMS=1.08D-08 Max=8.93D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.50D-08 NDo= 57 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 -0.000456075 0.000705580 -0.000077246 2 6 -0.001083517 0.002034921 -0.001286290 3 6 0.001225192 -0.003192305 0.001541834 4 6 0.001760168 -0.004449141 0.002493464 5 6 -0.000992291 0.002255682 -0.001171651 6 6 -0.000781478 0.001461620 -0.000529445 7 1 0.000040390 -0.000084270 0.000086588 8 1 0.000124447 -0.000332102 0.000178340 9 1 -0.000110599 0.000243860 -0.000142600 10 1 -0.000074427 0.000112616 -0.000032546 11 7 0.001315567 -0.001135688 0.000037702 12 1 -0.000250146 0.000073248 -0.000097415 13 1 0.000074775 -0.000153769 0.000069712 14 1 -0.000156686 0.000288982 -0.000196122 15 1 -0.000069784 0.000176998 -0.000086306 16 1 0.000166841 -0.000432659 0.000255330 17 1 0.000096568 -0.000273737 0.000139836 18 17 -0.000828945 0.002700164 -0.001183186 ------------------------------------------------------------------- Cartesian Forces: Max 0.004449141 RMS 0.001176187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.009021883 at pt 47 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 = 0.28282 NET REACTION COORDINATE UP TO THIS POINT = 4.52608 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440621 1.437191 0.290704 2 6 0 -0.877644 0.456998 -0.507772 3 6 0 1.555199 -1.151888 0.691559 4 6 0 0.281591 -1.524413 0.874832 5 6 0 1.884223 1.606444 -0.593381 6 6 0 0.902062 2.019363 0.213568 7 1 0 -1.070286 1.826522 1.097534 8 1 0 -0.245956 -2.228653 0.254206 9 1 0 2.870331 2.048672 -0.588666 10 1 0 1.073592 2.839875 0.919354 11 7 0 2.394507 -1.713841 -0.304361 12 1 0 3.122088 -1.110266 -0.656101 13 1 0 1.928361 -2.213492 -1.047302 14 1 0 -0.343498 0.028359 -1.351515 15 1 0 1.774809 0.821647 -1.325904 16 1 0 -0.316880 -1.169792 1.698159 17 1 0 2.059530 -0.438747 1.354894 18 17 0 -2.405718 -0.301199 -0.221042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337659 0.000000 3 C 3.293526 3.153670 0.000000 4 C 3.103851 2.679815 1.339567 0.000000 5 C 2.493021 2.992735 3.060674 3.811345 0.000000 6 C 1.465494 2.475615 3.272904 3.657951 1.336529 7 H 1.095003 2.118894 3.991104 3.620212 3.411269 8 H 3.671190 2.862230 2.143562 1.076771 4.468113 9 H 3.479886 4.072749 3.689463 4.648692 1.080739 10 H 2.157675 3.394423 4.027159 4.435793 2.113491 11 N 4.280310 3.932033 1.418481 2.427096 3.371678 12 H 4.480945 4.298391 2.067139 3.253259 2.986094 13 H 4.553001 3.911044 2.071205 2.623219 3.847064 14 H 2.165901 1.086714 3.028562 2.785401 2.833348 15 H 2.810773 2.799609 2.830765 3.546397 1.079105 16 H 2.965232 2.797683 2.125616 1.077864 4.219419 17 H 3.301878 3.591500 1.096783 2.137802 2.830074 18 Cl 2.673105 1.729766 4.152755 3.149415 4.709707 6 7 8 9 10 6 C 0.000000 7 H 2.169963 0.000000 8 H 4.400595 4.223170 0.000000 9 H 2.125681 4.291979 5.358842 0.000000 10 H 1.095808 2.377991 5.279545 2.475561 0.000000 11 N 4.053696 5.148230 2.747558 3.803122 4.896797 12 H 3.934389 5.410726 3.663764 3.169671 4.720382 13 H 4.534329 5.469361 2.534128 4.389042 5.489525 14 H 2.822234 3.124013 2.771634 3.871989 3.881960 15 H 2.136863 3.870063 3.985545 1.802575 3.099376 16 H 3.722975 3.147422 1.791987 5.074090 4.314786 17 H 2.946976 3.872135 3.119382 3.259153 3.451251 18 Cl 4.063903 2.837114 2.933514 5.787377 4.824152 11 12 13 14 15 11 N 0.000000 12 H 1.008661 0.000000 13 H 1.009408 1.671864 0.000000 14 H 3.410052 3.713536 3.206209 0.000000 15 H 2.802904 2.448691 3.051764 2.262119 0.000000 16 H 3.414337 4.168043 3.697022 3.276703 4.181620 17 H 2.119245 2.371511 2.989560 3.649299 2.975960 18 Cl 5.004463 5.603615 4.808722 2.374728 4.467472 16 17 18 16 H 0.000000 17 H 2.509897 0.000000 18 Cl 2.966652 4.737186 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9257848 1.1306505 0.7959537 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5152526074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000039 -0.000344 0.000163 Rot= 1.000000 -0.000068 -0.000094 -0.000088 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.547437811041E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.37D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.72D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.35D-04 Max=2.44D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=4.01D-05 Max=4.95D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.85D-06 Max=5.64D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.37D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.31D-07 Max=2.48D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 46 RMS=6.20D-08 Max=4.53D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=8.78D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=1.48D-08 NDo= 57 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 -0.000325590 0.000493700 0.000065389 2 6 -0.000746107 0.001506581 -0.000874854 3 6 0.001040669 -0.002699816 0.001273522 4 6 0.001481207 -0.003749688 0.001969682 5 6 -0.000923720 0.002020034 -0.001058021 6 6 -0.000737539 0.001374204 -0.000519535 7 1 0.000039676 -0.000082036 0.000077108 8 1 0.000112417 -0.000283749 0.000138063 9 1 -0.000112422 0.000230554 -0.000146447 10 1 -0.000079520 0.000126951 -0.000054354 11 7 0.001084964 -0.001080547 0.000116526 12 1 -0.000181169 0.000031024 -0.000054197 13 1 0.000066987 -0.000128122 0.000054954 14 1 -0.000118260 0.000227313 -0.000143114 15 1 -0.000059154 0.000142197 -0.000060093 16 1 0.000144328 -0.000379440 0.000209426 17 1 0.000081580 -0.000236033 0.000120379 18 17 -0.000768345 0.002486874 -0.001114434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749688 RMS 0.000999101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 34 Maximum DWI gradient std dev = 0.008572939 at pt 47 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 = 0.28282 NET REACTION COORDINATE UP TO THIS POINT = 4.80890 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442289 1.439731 0.291458 2 6 0 -0.881644 0.465137 -0.512314 3 6 0 1.561134 -1.167457 0.698980 4 6 0 0.290072 -1.546180 0.885952 5 6 0 1.878671 1.618463 -0.599712 6 6 0 0.897667 2.027729 0.210336 7 1 0 -1.068471 1.821299 1.104829 8 1 0 -0.238420 -2.247605 0.263050 9 1 0 2.862598 2.065666 -0.599609 10 1 0 1.067632 2.849730 0.914742 11 7 0 2.399714 -1.719745 -0.303562 12 1 0 3.115694 -1.105783 -0.661354 13 1 0 1.932553 -2.222610 -1.043881 14 1 0 -0.350491 0.042556 -1.360848 15 1 0 1.770734 0.830847 -1.329466 16 1 0 -0.307547 -1.195746 1.711595 17 1 0 2.065036 -0.454738 1.363097 18 17 0 -2.407311 -0.296091 -0.223358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337504 0.000000 3 C 3.313187 3.178012 0.000000 4 C 3.131364 2.715412 1.339398 0.000000 5 C 2.492586 2.992848 3.090110 3.840027 0.000000 6 C 1.465539 2.475857 3.299724 3.687608 1.336430 7 H 1.095112 2.118781 4.001525 3.637783 3.410609 8 H 3.693077 2.893768 2.143631 1.076712 4.491427 9 H 3.479665 4.072918 3.719305 4.676560 1.080788 10 H 2.157879 3.394474 4.053134 4.464242 2.113617 11 N 4.291074 3.947733 1.418918 2.428097 3.391581 12 H 4.477358 4.297524 2.066632 3.251498 2.992581 13 H 4.564619 3.927627 2.070958 2.622890 3.867045 14 H 2.165788 1.086604 3.059629 2.825333 2.834073 15 H 2.809912 2.799391 2.855127 3.570811 1.079134 16 H 2.996779 2.834411 2.125596 1.077794 4.247524 17 H 3.320257 3.611961 1.096784 2.137617 2.861034 18 Cl 2.671971 1.729342 4.166359 3.173195 4.709225 6 7 8 9 10 6 C 0.000000 7 H 2.169892 0.000000 8 H 4.424021 4.237164 0.000000 9 H 2.125653 4.291635 5.381896 0.000000 10 H 1.095793 2.378391 5.302198 2.475867 0.000000 11 N 4.069865 5.152753 2.749443 3.825081 4.913127 12 H 3.936799 5.403189 3.661743 3.182131 4.724904 13 H 4.550762 5.475062 2.534130 4.410406 5.505718 14 H 2.822664 3.123937 2.809704 3.872518 3.881960 15 H 2.136765 3.868834 4.006205 1.802675 3.099470 16 H 3.754612 3.170131 1.791499 5.101793 4.346489 17 H 2.975610 3.881484 3.119357 3.292531 3.480711 18 Cl 4.063387 2.835475 2.957885 5.787176 4.823557 11 12 13 14 15 11 N 0.000000 12 H 1.008758 0.000000 13 H 1.009547 1.671363 0.000000 14 H 3.433247 3.717850 3.231677 0.000000 15 H 2.820216 2.450679 3.071050 2.263179 0.000000 16 H 3.415361 4.166240 3.696640 3.312874 4.204091 17 H 2.118963 2.371949 2.989392 3.674499 2.998206 18 Cl 5.014051 5.599199 4.818626 2.374673 4.466489 16 17 18 16 H 0.000000 17 H 2.509919 0.000000 18 Cl 2.993732 4.748042 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9027066 1.1274885 0.7915041 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1206954147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= -0.000016 -0.000374 0.000162 Rot= 1.000000 -0.000053 -0.000091 -0.000094 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.541814831406E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.36D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.71D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.32D-04 Max=2.43D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.97D-05 Max=4.92D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.76D-06 Max=5.46D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.36D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.19D-07 Max=2.36D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 46 RMS=6.05D-08 Max=4.34D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-08 Max=8.60D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=1.47D-08 NDo= 57 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 -0.000218787 0.000342234 0.000166730 2 6 -0.000513856 0.001124092 -0.000569415 3 6 0.000879215 -0.002287507 0.001049001 4 6 0.001245351 -0.003166103 0.001557401 5 6 -0.000832734 0.001803885 -0.000949469 6 6 -0.000678868 0.001275368 -0.000503080 7 1 0.000040877 -0.000077241 0.000069279 8 1 0.000100710 -0.000243657 0.000107735 9 1 -0.000113057 0.000214785 -0.000145296 10 1 -0.000081666 0.000132375 -0.000069916 11 7 0.000908751 -0.001020725 0.000172329 12 1 -0.000123693 0.000004505 -0.000023613 13 1 0.000059064 -0.000105465 0.000041463 14 1 -0.000088837 0.000179027 -0.000101916 15 1 -0.000046523 0.000114965 -0.000037654 16 1 0.000123942 -0.000329089 0.000169361 17 1 0.000068017 -0.000202542 0.000102449 18 17 -0.000727905 0.002241093 -0.001035389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166103 RMS 0.000853892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000308 at pt 34 Maximum DWI gradient std dev = 0.007898727 at pt 47 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 = 0.28284 NET REACTION COORDINATE UP TO THIS POINT = 5.09174 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443587 1.441776 0.292926 2 6 0 -0.884926 0.472304 -0.515716 3 6 0 1.567043 -1.182953 0.706158 4 6 0 0.298430 -1.567787 0.896284 5 6 0 1.872853 1.631028 -0.606341 6 6 0 0.892977 2.036782 0.206688 7 1 0 -1.066275 1.815606 1.112662 8 1 0 -0.230561 -2.266756 0.271125 9 1 0 2.854012 2.084341 -0.612109 10 1 0 1.060698 2.861582 0.908320 11 7 0 2.404923 -1.726207 -0.302370 12 1 0 3.111046 -1.103383 -0.664614 13 1 0 1.937053 -2.231347 -1.040846 14 1 0 -0.356604 0.055631 -1.368812 15 1 0 1.766981 0.839382 -1.332069 16 1 0 -0.298340 -1.222007 1.724420 17 1 0 2.070384 -0.470778 1.371271 18 17 0 -2.409089 -0.290736 -0.225861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337370 0.000000 3 C 3.332056 3.200781 0.000000 4 C 3.157863 2.748826 1.339262 0.000000 5 C 2.492066 2.992691 3.120043 3.868993 0.000000 6 C 1.465562 2.475964 3.327241 3.717788 1.336342 7 H 1.095197 2.118718 4.011355 3.654666 3.409915 8 H 3.714710 2.923997 2.143656 1.076667 4.515199 9 H 3.479387 4.072790 3.750911 4.705772 1.080832 10 H 2.158108 3.394405 4.081118 4.494497 2.113779 11 N 4.301686 3.962584 1.419259 2.428823 3.412700 12 H 4.475503 4.297993 2.066227 3.250059 3.002252 13 H 4.575831 3.943229 2.070763 2.622569 3.887268 14 H 2.165719 1.086515 3.088690 2.862728 2.834381 15 H 2.808932 2.798892 2.878226 3.593976 1.079163 16 H 3.027542 2.869317 2.125567 1.077732 4.276252 17 H 3.337775 3.630975 1.096778 2.137490 2.892673 18 Cl 2.670943 1.728964 4.180231 3.196987 4.708818 6 7 8 9 10 6 C 0.000000 7 H 2.169879 0.000000 8 H 4.448251 4.251151 0.000000 9 H 2.125641 4.291352 5.406176 0.000000 10 H 1.095771 2.379041 5.326652 2.476244 0.000000 11 N 4.087201 5.157128 2.750794 3.849402 4.931584 12 H 3.942034 5.397149 3.659970 3.198501 4.732758 13 H 4.567643 5.480457 2.533983 4.432809 5.523149 14 H 2.822873 3.123918 2.845832 3.872508 3.881680 15 H 2.136686 3.867437 4.025978 1.802748 3.099593 16 H 3.787143 3.192345 1.791133 5.131143 4.380491 17 H 3.005063 3.890124 3.119328 3.328138 3.512608 18 Cl 4.063013 2.833985 2.982890 5.787090 4.823162 11 12 13 14 15 11 N 0.000000 12 H 1.008831 0.000000 13 H 1.009661 1.670962 0.000000 14 H 3.455181 3.723412 3.255563 0.000000 15 H 2.837163 2.454860 3.089192 2.263897 0.000000 16 H 3.416098 4.164789 3.696274 3.347213 4.225754 17 H 2.118748 2.372339 2.989261 3.698031 3.019374 18 Cl 5.024056 5.596854 4.828987 2.374658 4.465470 16 17 18 16 H 0.000000 17 H 2.509963 0.000000 18 Cl 3.020947 4.759089 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8799805 1.1243545 0.7869807 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7328895570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000011 -0.000390 0.000159 Rot= 1.000000 -0.000038 -0.000088 -0.000099 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.537022982066E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.36D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.70D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.30D-04 Max=2.42D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.95D-05 Max=4.90D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.69D-06 Max=5.32D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.34D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.16D-07 Max=2.37D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 46 RMS=5.90D-08 Max=4.17D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=8.41D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.51D-09 Max=1.45D-08 NDo= 57 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 -0.000136598 0.000240571 0.000227539 2 6 -0.000359961 0.000853276 -0.000353080 3 6 0.000742089 -0.001945573 0.000864278 4 6 0.001047808 -0.002680531 0.001233714 5 6 -0.000732301 0.001604105 -0.000844774 6 6 -0.000615464 0.001168842 -0.000479601 7 1 0.000042529 -0.000070852 0.000061789 8 1 0.000089595 -0.000210109 0.000084699 9 1 -0.000112583 0.000195950 -0.000139168 10 1 -0.000081752 0.000129604 -0.000079724 11 7 0.000775083 -0.000954440 0.000208236 12 1 -0.000079185 -0.000011254 -0.000003391 13 1 0.000052407 -0.000087218 0.000031035 14 1 -0.000067548 0.000142531 -0.000071604 15 1 -0.000033656 0.000095403 -0.000019306 16 1 0.000105776 -0.000283277 0.000135603 17 1 0.000056248 -0.000173553 0.000086672 18 17 -0.000692488 0.001986524 -0.000942916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680531 RMS 0.000733409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000250 at pt 34 Maximum DWI gradient std dev = 0.007349003 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 = 0.28287 NET REACTION COORDINATE UP TO THIS POINT = 5.37461 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444545 1.443441 0.294991 2 6 0 -0.887677 0.478713 -0.518140 3 6 0 1.572894 -1.198350 0.713067 4 6 0 0.306631 -1.589171 0.905843 5 6 0 1.866908 1.644026 -0.613166 6 6 0 0.888064 2.046398 0.202654 7 1 0 -1.063647 1.809599 1.120966 8 1 0 -0.222446 -2.286064 0.278504 9 1 0 2.844747 2.104413 -0.625814 10 1 0 1.052895 2.875118 0.900304 11 7 0 2.410198 -1.733173 -0.300803 12 1 0 3.108060 -1.102776 -0.666100 13 1 0 1.941901 -2.239750 -1.038147 14 1 0 -0.362033 0.067788 -1.375583 15 1 0 1.763725 0.847317 -1.333765 16 1 0 -0.289348 -1.248279 1.736500 17 1 0 2.075521 -0.486770 1.379339 18 17 0 -2.411053 -0.285231 -0.228488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337254 0.000000 3 C 3.350210 3.222239 0.000000 4 C 3.183417 2.780332 1.339151 0.000000 5 C 2.491546 2.992445 3.150308 3.898130 0.000000 6 C 1.465582 2.475972 3.355279 3.748320 1.336264 7 H 1.095260 2.118701 4.020632 3.670910 3.409220 8 H 3.736149 2.953162 2.143645 1.076632 4.539393 9 H 3.479110 4.072528 3.783973 4.736092 1.080872 10 H 2.158340 3.394195 4.110790 4.526237 2.113953 11 N 4.312239 3.976891 1.419524 2.429347 3.434852 12 H 4.475256 4.299874 2.065907 3.248937 3.014661 13 H 4.586750 3.958151 2.070611 2.622300 3.907678 14 H 2.165651 1.086448 3.116008 2.897849 2.834428 15 H 2.807965 2.798401 2.900119 3.615998 1.079192 16 H 3.057351 2.902396 2.125524 1.077678 4.305322 17 H 3.354439 3.648716 1.096767 2.137396 2.924703 18 Cl 2.670110 1.728636 4.194299 3.220679 4.708605 6 7 8 9 10 6 C 0.000000 7 H 2.169919 0.000000 8 H 4.473166 4.265187 0.000000 9 H 2.125637 4.291118 5.431552 0.000000 10 H 1.095748 2.379868 5.352656 2.476642 0.000000 11 N 4.105547 5.161420 2.751746 3.875762 4.951896 12 H 3.949735 5.392464 3.658513 3.218232 4.743518 13 H 4.584890 5.485646 2.533794 4.456109 5.541642 14 H 2.822848 3.123928 2.880296 3.872135 3.881080 15 H 2.136624 3.865970 4.045042 1.802802 3.099730 16 H 3.820194 3.213882 1.790873 5.161746 4.416248 17 H 3.035059 3.898005 3.119287 3.365498 3.546481 18 Cl 4.062825 2.832815 3.008384 5.787201 4.822957 11 12 13 14 15 11 N 0.000000 12 H 1.008887 0.000000 13 H 1.009752 1.670645 0.000000 14 H 3.476187 3.730299 3.278217 0.000000 15 H 2.853746 2.460869 3.106303 2.264566 0.000000 16 H 3.416618 4.163657 3.695964 3.379700 4.246547 17 H 2.118586 2.372640 2.989152 3.720054 3.039398 18 Cl 5.034504 5.596471 4.839824 2.374644 4.464647 16 17 18 16 H 0.000000 17 H 2.509994 0.000000 18 Cl 3.047995 4.770228 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8576915 1.1212052 0.7823809 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3510861865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000039 -0.000398 0.000155 Rot= 1.000000 -0.000026 -0.000083 -0.000103 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.532915058959E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.35D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.68D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.28D-04 Max=2.41D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.93D-05 Max=4.88D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.63D-06 Max=5.27D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.33D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.13D-07 Max=2.39D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 46 RMS=5.76D-08 Max=4.02D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=8.21D-08 NDo= 57 LinEq1: Iter= 9 NonCon= 0 RMS=1.48D-09 Max=1.43D-08 NDo= 57 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 -0.000078085 0.000176774 0.000252365 2 6 -0.000261779 0.000665080 -0.000210154 3 6 0.000627881 -0.001661493 0.000713759 4 6 0.000883736 -0.002276496 0.000978660 5 6 -0.000632808 0.001418159 -0.000743373 6 6 -0.000553752 0.001058006 -0.000448870 7 1 0.000043613 -0.000063711 0.000053879 8 1 0.000079421 -0.000181784 0.000066864 9 1 -0.000110733 0.000174645 -0.000128947 10 1 -0.000080317 0.000120445 -0.000084390 11 7 0.000673629 -0.000883266 0.000228455 12 1 -0.000047349 -0.000020182 0.000009063 13 1 0.000047275 -0.000073187 0.000023899 14 1 -0.000052963 0.000115677 -0.000050449 15 1 -0.000022006 0.000082213 -0.000004993 16 1 0.000089748 -0.000242802 0.000107749 17 1 0.000046292 -0.000148702 0.000073135 18 17 -0.000651801 0.001740626 -0.000836651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276496 RMS 0.000631859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.007394909 at pt 36 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 = 0.28290 NET REACTION COORDINATE UP TO THIS POINT = 5.65751 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445234 1.444859 0.297476 2 6 0 -0.890088 0.484599 -0.519825 3 6 0 1.578685 -1.213648 0.719710 4 6 0 0.314674 -1.610324 0.914660 5 6 0 1.860932 1.657339 -0.620075 6 6 0 0.882971 2.056447 0.198287 7 1 0 -1.060607 1.803413 1.129610 8 1 0 -0.214105 -2.305517 0.285237 9 1 0 2.834973 2.125522 -0.640307 10 1 0 1.044326 2.889954 0.890997 11 7 0 2.415610 -1.740593 -0.298876 12 1 0 3.106537 -1.103648 -0.666112 13 1 0 1.947152 -2.247970 -1.035669 14 1 0 -0.367029 0.079307 -1.381461 15 1 0 1.761043 0.854787 -1.334670 16 1 0 -0.280627 -1.274395 1.747759 17 1 0 2.080423 -0.502662 1.387265 18 17 0 -2.413184 -0.279646 -0.231156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337152 0.000000 3 C 3.367817 3.242735 0.000000 4 C 3.208195 2.810320 1.339060 0.000000 5 C 2.491074 2.992237 3.180764 3.927334 0.000000 6 C 1.465608 2.475910 3.383699 3.779069 1.336193 7 H 1.095305 2.118722 4.029459 3.686625 3.408538 8 H 3.757511 2.981581 2.143605 1.076603 4.563946 9 H 3.478865 4.072250 3.818109 4.767218 1.080907 10 H 2.158554 3.393833 4.141790 4.559106 2.114125 11 N 4.322866 3.990982 1.419729 2.429727 3.457858 12 H 4.476434 4.303131 2.065656 3.248086 3.029307 13 H 4.597583 3.972777 2.070494 2.622091 3.928306 14 H 2.165566 1.086402 3.142046 2.931167 2.834379 15 H 2.807088 2.798126 2.920985 3.637065 1.079219 16 H 3.086221 2.933844 2.125469 1.077630 4.334511 17 H 3.370374 3.665461 1.096755 2.137321 2.956889 18 Cl 2.669494 1.728358 4.208506 3.244196 4.708634 6 7 8 9 10 6 C 0.000000 7 H 2.169997 0.000000 8 H 4.498652 4.279351 0.000000 9 H 2.125635 4.290910 5.457803 0.000000 10 H 1.095726 2.380809 5.379918 2.477027 0.000000 11 N 4.124762 5.165718 2.752404 3.903752 4.973749 12 H 3.959499 5.388944 3.657351 3.240671 4.756696 13 H 4.602514 5.490788 2.533601 4.480175 5.561060 14 H 2.822621 3.123951 2.913529 3.871579 3.880170 15 H 2.136575 3.864489 4.063598 1.802840 3.099867 16 H 3.853484 3.234715 1.790701 5.193194 4.453240 17 H 3.065387 3.905181 3.119232 3.404077 3.581846 18 Cl 4.062806 2.832010 3.034265 5.787520 4.822858 11 12 13 14 15 11 N 0.000000 12 H 1.008931 0.000000 13 H 1.009826 1.670395 0.000000 14 H 3.496728 3.738552 3.300185 0.000000 15 H 2.870074 2.468358 3.122681 2.265447 0.000000 16 H 3.416980 4.162789 3.695716 3.410570 4.266521 17 H 2.118465 2.372857 2.989058 3.740929 3.058365 18 Cl 5.045414 5.597811 4.851192 2.374615 4.464174 16 17 18 16 H 0.000000 17 H 2.509997 0.000000 18 Cl 3.074643 4.781373 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8358937 1.1180052 0.7777047 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9741795315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000064 -0.000402 0.000148 Rot= 1.000000 -0.000017 -0.000078 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.529380443913E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.35D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.67D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.26D-04 Max=2.40D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.91D-05 Max=4.86D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.58D-06 Max=5.23D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.33D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.09D-07 Max=2.41D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 47 RMS=5.63D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.99D-09 Max=8.01D-08 NDo= 57 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 -0.000040514 0.000139925 0.000248484 2 6 -0.000201737 0.000536459 -0.000124862 3 6 0.000533455 -0.001423468 0.000591142 4 6 0.000748002 -0.001939185 0.000776213 5 6 -0.000540560 0.001244475 -0.000645503 6 6 -0.000496669 0.000946202 -0.000411900 7 1 0.000043679 -0.000056461 0.000045335 8 1 0.000070380 -0.000157701 0.000052817 9 1 -0.000107110 0.000152046 -0.000115850 10 1 -0.000077589 0.000107180 -0.000084663 11 7 0.000595684 -0.000809636 0.000237188 12 1 -0.000026092 -0.000024926 0.000016127 13 1 0.000043448 -0.000062636 0.000019434 14 1 -0.000043546 0.000096329 -0.000036431 15 1 -0.000012443 0.000073507 0.000005541 16 1 0.000075737 -0.000207662 0.000084977 17 1 0.000037943 -0.000127361 0.000061597 18 17 -0.000602068 0.001512913 -0.000719646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939185 RMS 0.000544854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 34 Maximum DWI gradient std dev = 0.008268067 at pt 72 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 = 0.28293 NET REACTION COORDINATE UP TO THIS POINT = 5.94044 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445748 1.446166 0.300183 2 6 0 -0.892339 0.490199 -0.521045 3 6 0 1.584431 -1.228869 0.726102 4 6 0 0.322582 -1.631279 0.922773 5 6 0 1.854983 1.670853 -0.626957 6 6 0 0.877715 2.066815 0.193651 7 1 0 -1.057227 1.797156 1.138433 8 1 0 -0.205526 -2.325143 0.291363 9 1 0 2.824852 2.147282 -0.655167 10 1 0 1.035085 2.905702 0.880730 11 7 0 2.421234 -1.748428 -0.296597 12 1 0 3.106245 -1.105707 -0.664948 13 1 0 1.952879 -2.256195 -1.033272 14 1 0 -0.371868 0.090508 -1.386816 15 1 0 1.758935 0.861949 -1.334921 16 1 0 -0.272208 -1.300290 1.758155 17 1 0 2.085079 -0.518422 1.395027 18 17 0 -2.415446 -0.274027 -0.233775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337061 0.000000 3 C 3.385092 3.262662 0.000000 4 C 3.232432 2.839245 1.338984 0.000000 5 C 2.490670 2.992147 3.211286 3.956513 0.000000 6 C 1.465643 2.475803 3.412402 3.809946 1.336128 7 H 1.095337 2.118772 4.037970 3.701965 3.407862 8 H 3.778962 3.009629 2.143539 1.076579 4.588790 9 H 3.478661 4.072029 3.852913 4.798830 1.080937 10 H 2.158738 3.393316 4.173771 4.592779 2.114286 11 N 4.333724 4.005196 1.419892 2.430005 3.481561 12 H 4.478860 4.307702 2.065455 3.247439 3.045716 13 H 4.608578 3.987521 2.070399 2.621927 3.949226 14 H 2.165464 1.086372 3.167378 2.963277 2.834386 15 H 2.806332 2.798186 2.941052 3.657386 1.079243 16 H 3.114293 2.963978 2.125404 1.077586 4.363645 17 H 3.385761 3.681531 1.096742 2.137258 2.989028 18 Cl 2.669061 1.728126 4.222808 3.267496 4.708898 6 7 8 9 10 6 C 0.000000 7 H 2.170099 0.000000 8 H 4.524627 4.293748 0.000000 9 H 2.125632 4.290702 5.484678 0.000000 10 H 1.095707 2.381817 5.408161 2.477387 0.000000 11 N 4.144741 5.170123 2.752846 3.932942 4.996842 12 H 3.970949 5.386399 3.656416 3.265152 4.771816 13 H 4.620578 5.496062 2.533402 4.504876 5.581302 14 H 2.822256 3.123980 2.946069 3.871001 3.878995 15 H 2.136536 3.863012 4.081845 1.802866 3.099999 16 H 3.886823 3.254917 1.790600 5.225098 4.491020 17 H 3.095881 3.911755 3.119164 3.443332 3.618233 18 Cl 4.062899 2.831522 3.060489 5.788008 4.822755 11 12 13 14 15 11 N 0.000000 12 H 1.008966 0.000000 13 H 1.009888 1.670191 0.000000 14 H 3.517340 3.748238 3.322117 0.000000 15 H 2.886317 2.477050 3.138699 2.266745 0.000000 16 H 3.417230 4.162119 3.695516 3.440218 4.285783 17 H 2.118373 2.373011 2.988975 3.761122 3.076428 18 Cl 5.056805 5.600596 4.863173 2.374574 4.464126 16 17 18 16 H 0.000000 17 H 2.509976 0.000000 18 Cl 3.100721 4.792437 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8146174 1.1147238 0.7729516 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6008458469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000086 -0.000405 0.000139 Rot= 1.000000 -0.000012 -0.000072 -0.000108 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.526335416907E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.35D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.66D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.24D-04 Max=2.39D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.90D-05 Max=4.85D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.54D-06 Max=5.18D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.33D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.07D-07 Max=2.42D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 47 RMS=5.50D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-09 Max=7.80D-08 NDo= 57 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 -0.000019881 0.000121033 0.000224547 2 6 -0.000167051 0.000449912 -0.000081668 3 6 0.000455005 -0.001221606 0.000490375 4 6 0.000635591 -0.001655850 0.000614073 5 6 -0.000458122 0.001082354 -0.000552077 6 6 -0.000444703 0.000836668 -0.000370867 7 1 0.000042759 -0.000049551 0.000036343 8 1 0.000062499 -0.000137127 0.000041637 9 1 -0.000101464 0.000129438 -0.000101143 10 1 -0.000073673 0.000092016 -0.000081483 11 7 0.000534411 -0.000735878 0.000238073 12 1 -0.000012589 -0.000027080 0.000019667 13 1 0.000040584 -0.000054708 0.000016784 14 1 -0.000037924 0.000082645 -0.000027542 15 1 -0.000005249 0.000067432 0.000012751 16 1 0.000063576 -0.000177369 0.000066388 17 1 0.000030887 -0.000108876 0.000051703 18 17 -0.000544656 0.001306547 -0.000597560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655850 RMS 0.000469327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 34 Maximum DWI gradient std dev = 0.009814113 at pt 72 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 6.22340 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446191 1.447493 0.302914 2 6 0 -0.894603 0.495745 -0.522082 3 6 0 1.590152 -1.244035 0.732260 4 6 0 0.330389 -1.652095 0.930215 5 6 0 1.849096 1.684455 -0.633704 6 6 0 0.872299 2.077407 0.188809 7 1 0 -1.053593 1.790906 1.147277 8 1 0 -0.196669 -2.345005 0.296918 9 1 0 2.814533 2.169319 -0.670003 10 1 0 1.025262 2.922019 0.869815 11 7 0 2.427146 -1.756653 -0.293965 12 1 0 3.106976 -1.108718 -0.662861 13 1 0 1.959173 -2.264618 -1.030819 14 1 0 -0.376832 0.101731 -1.392041 15 1 0 1.757350 0.868934 -1.334645 16 1 0 -0.264112 -1.325953 1.767657 17 1 0 2.089475 -0.534013 1.402604 18 17 0 -2.417802 -0.268406 -0.236253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336980 0.000000 3 C 3.402258 3.282410 0.000000 4 C 3.256382 2.867575 1.338918 0.000000 5 C 2.490331 2.992219 3.241754 3.985584 0.000000 6 C 1.465684 2.475674 3.441312 3.840902 1.336066 7 H 1.095363 2.118840 4.046294 3.717092 3.407173 8 H 3.800702 3.037719 2.143452 1.076559 4.613866 9 H 3.478495 4.071906 3.887987 4.830619 1.080963 10 H 2.158884 3.392649 4.206427 4.626987 2.114435 11 N 4.344984 4.019870 1.420026 2.430214 3.505822 12 H 4.482403 4.313555 2.065291 3.246935 3.063483 13 H 4.619999 4.002806 2.070317 2.621789 3.970516 14 H 2.165354 1.086353 3.192611 2.994818 2.834580 15 H 2.805694 2.798639 2.960522 3.677145 1.079263 16 H 3.141756 2.993161 2.125336 1.077548 4.392578 17 H 3.400777 3.697234 1.096730 2.137204 3.020916 18 Cl 2.668756 1.727936 4.237165 3.290562 4.709358 6 7 8 9 10 6 C 0.000000 7 H 2.170208 0.000000 8 H 4.551056 4.308502 0.000000 9 H 2.125625 4.290466 5.511932 0.000000 10 H 1.095690 2.382864 5.437175 2.477718 0.000000 11 N 4.165409 5.174737 2.753127 3.962920 5.020920 12 H 3.983782 5.384678 3.655633 3.291064 4.788473 13 H 4.639177 5.501648 2.533180 4.530080 5.602303 14 H 2.821828 3.124013 2.978516 3.870539 3.877614 15 H 2.136500 3.861524 4.099950 1.802883 3.100121 16 H 3.920083 3.274594 1.790555 5.257107 4.529224 17 H 3.126392 3.917820 3.119084 3.482731 3.655211 18 Cl 4.063038 2.831252 3.087065 5.788608 4.822540 11 12 13 14 15 11 N 0.000000 12 H 1.008996 0.000000 13 H 1.009942 1.670015 0.000000 14 H 3.538595 3.759496 3.344698 0.000000 15 H 2.902645 2.486744 3.154709 2.268618 0.000000 16 H 3.417405 4.161591 3.695343 3.469104 4.304430 17 H 2.118305 2.373129 2.988900 3.781121 3.093719 18 Cl 5.068702 5.604578 4.875870 2.374533 4.464516 16 17 18 16 H 0.000000 17 H 2.509940 0.000000 18 Cl 3.126091 4.803326 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7938827 1.1113319 0.7681196 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2297233096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000102 -0.000409 0.000126 Rot= 1.000000 -0.000009 -0.000065 -0.000108 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.523714248241E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.35D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.65D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.23D-04 Max=2.38D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.89D-05 Max=4.84D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.51D-06 Max=5.14D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.04D-07 Max=2.44D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 46 RMS=5.39D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.74D-09 Max=7.59D-08 NDo= 57 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 -0.000011603 0.000112989 0.000189269 2 6 -0.000148678 0.000392415 -0.000066399 3 6 0.000388951 -0.001048208 0.000406444 4 6 0.000542016 -0.001416045 0.000482942 5 6 -0.000385704 0.000931670 -0.000464426 6 6 -0.000397275 0.000732342 -0.000328471 7 1 0.000041199 -0.000043310 0.000027288 8 1 0.000055699 -0.000119483 0.000032706 9 1 -0.000093876 0.000107919 -0.000086006 10 1 -0.000068735 0.000076718 -0.000075978 11 7 0.000484792 -0.000663823 0.000233916 12 1 -0.000004261 -0.000027617 0.000021012 13 1 0.000038388 -0.000048637 0.000015230 14 1 -0.000034997 0.000073167 -0.000021977 15 1 -0.000000258 0.000062533 0.000017311 16 1 0.000053040 -0.000151241 0.000051163 17 1 0.000024802 -0.000092634 0.000043084 18 17 -0.000483498 0.001121243 -0.000477107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416045 RMS 0.000403298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 34 Maximum DWI gradient std dev = 0.011749923 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 = 0.28296 NET REACTION COORDINATE UP TO THIS POINT = 6.50635 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446658 1.448953 0.305502 2 6 0 -0.897036 0.501457 -0.523189 3 6 0 1.595865 -1.259158 0.738187 4 6 0 0.338131 -1.672835 0.937003 5 6 0 1.843300 1.698026 -0.640216 6 6 0 0.866727 2.088148 0.183811 7 1 0 -1.049773 1.784702 1.156027 8 1 0 -0.187471 -2.365198 0.301930 9 1 0 2.804163 2.191288 -0.684483 10 1 0 1.014946 2.938639 0.858497 11 7 0 2.433428 -1.765251 -0.290968 12 1 0 3.108585 -1.112506 -0.660034 13 1 0 1.966142 -2.273412 -1.028190 14 1 0 -0.382201 0.113325 -1.397508 15 1 0 1.756221 0.875812 -1.333924 16 1 0 -0.256361 -1.351389 1.776220 17 1 0 2.093575 -0.549367 1.409953 18 17 0 -2.420219 -0.262806 -0.238508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336906 0.000000 3 C 3.419500 3.302331 0.000000 4 C 3.280282 2.895746 1.338861 0.000000 5 C 2.490045 2.992477 3.272026 4.014456 0.000000 6 C 1.465727 2.475539 3.470365 3.871912 1.336006 7 H 1.095385 2.118918 4.054513 3.732132 3.406446 8 H 3.822949 3.066270 2.143346 1.076542 4.639123 9 H 3.478357 4.071906 3.922952 4.862301 1.080983 10 H 2.158994 3.391841 4.239509 4.661537 2.114576 11 N 4.356809 4.035330 1.420142 2.430375 3.530512 12 H 4.486991 4.320719 2.065152 3.246523 3.082277 13 H 4.632100 4.019045 2.070243 2.621660 3.992235 14 H 2.165249 1.086341 3.218330 3.026415 2.835071 15 H 2.805153 2.799502 2.979506 3.696443 1.079282 16 H 3.168776 3.021719 2.125267 1.077513 4.421162 17 H 3.415535 3.712819 1.096717 2.137158 3.052312 18 Cl 2.668522 1.727781 4.251538 3.313382 4.709971 6 7 8 9 10 6 C 0.000000 7 H 2.170312 0.000000 8 H 4.577944 4.323739 0.000000 9 H 2.125613 4.290176 5.539355 0.000000 10 H 1.095676 2.383938 5.466833 2.478027 0.000000 11 N 4.186723 5.179638 2.753285 3.993307 5.045785 12 H 3.997773 5.383664 3.654942 3.317880 4.806354 13 H 4.658419 5.507708 2.532922 4.555652 5.624041 14 H 2.821403 3.124052 3.011492 3.870304 3.876078 15 H 2.136464 3.859992 4.118022 1.802896 3.100235 16 H 3.953164 3.293814 1.790554 5.288897 4.567579 17 H 3.156749 3.923391 3.118995 3.521759 3.692388 18 Cl 4.063170 2.831102 3.114046 5.789269 4.822139 11 12 13 14 15 11 N 0.000000 12 H 1.009021 0.000000 13 H 1.009990 1.669855 0.000000 14 H 3.561074 3.772548 3.368624 0.000000 15 H 2.919175 2.497284 3.170986 2.271184 0.000000 16 H 3.417530 4.161161 3.695181 3.497681 4.322489 17 H 2.118255 2.373229 2.988831 3.801377 3.110274 18 Cl 5.081140 5.609577 4.889407 2.374505 4.465315 16 17 18 16 H 0.000000 17 H 2.509899 0.000000 18 Cl 3.150622 4.813925 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7737145 1.1078001 0.7632057 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8596591650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000116 -0.000415 0.000111 Rot= 1.000000 -0.000009 -0.000058 -0.000108 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.521462396263E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.34D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.63D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.22D-04 Max=2.37D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.89D-05 Max=4.84D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.48D-06 Max=5.14D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=3.01D-07 Max=2.46D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 45 RMS=5.31D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.62D-09 Max=7.38D-08 NDo= 57 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 -0.000011200 0.000110201 0.000150341 2 6 -0.000140232 0.000354384 -0.000067297 3 6 0.000332251 -0.000897451 0.000335450 4 6 0.000463571 -0.001211545 0.000375881 5 6 -0.000322513 0.000792596 -0.000383955 6 6 -0.000353765 0.000635632 -0.000287286 7 1 0.000039499 -0.000038034 0.000018544 8 1 0.000049891 -0.000104312 0.000025589 9 1 -0.000084792 0.000088263 -0.000071477 10 1 -0.000063093 0.000062473 -0.000069352 11 7 0.000443369 -0.000594837 0.000226809 12 1 0.000000818 -0.000027172 0.000021041 13 1 0.000036678 -0.000043833 0.000014311 14 1 -0.000033975 0.000066806 -0.000018216 15 1 0.000002957 0.000057894 0.000020075 16 1 0.000043909 -0.000128617 0.000038626 17 1 0.000019402 -0.000078198 0.000035451 18 17 -0.000422777 0.000955750 -0.000364537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211545 RMS 0.000345541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 68 Maximum DWI gradient std dev = 0.013908433 at pt 96 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 = 0.28295 NET REACTION COORDINATE UP TO THIS POINT = 6.78931 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447221 1.450632 0.307829 2 6 0 -0.899787 0.507538 -0.524574 3 6 0 1.601573 -1.274218 0.743866 4 6 0 0.345838 -1.693545 0.943132 5 6 0 1.837625 1.711436 -0.646398 6 6 0 0.861002 2.098984 0.178688 7 1 0 -1.045791 1.778530 1.164636 8 1 0 -0.177856 -2.385832 0.306424 9 1 0 2.793876 2.212881 -0.698350 10 1 0 1.004211 2.955395 0.846918 11 7 0 2.440158 -1.774209 -0.287581 12 1 0 3.110985 -1.116950 -0.656593 13 1 0 1.973918 -2.282740 -1.025272 14 1 0 -0.388251 0.125647 -1.403557 15 1 0 1.755494 0.882558 -1.332768 16 1 0 -0.248997 -1.376578 1.783768 17 1 0 2.097314 -0.564359 1.416996 18 17 0 -2.422672 -0.257255 -0.240467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336839 0.000000 3 C 3.436931 3.322710 0.000000 4 C 3.304301 2.924126 1.338811 0.000000 5 C 2.489797 2.992931 3.301921 4.043011 0.000000 6 C 1.465772 2.475411 3.499480 3.902954 1.335946 7 H 1.095408 2.119002 4.062616 3.747133 3.405647 8 H 3.845910 3.095696 2.143224 1.076528 4.664509 9 H 3.478237 4.072044 3.957452 4.893621 1.081000 10 H 2.159070 3.390901 4.272831 4.696314 2.114712 11 N 4.369333 4.051884 1.420246 2.430502 3.555491 12 H 4.492597 4.329282 2.065029 3.246171 3.101825 13 H 4.645120 4.036648 2.070172 2.621529 4.014419 14 H 2.165158 1.086334 3.245065 3.058643 2.835937 15 H 2.804679 2.800774 2.997963 3.715260 1.079300 16 H 3.195435 3.049896 2.125202 1.077481 4.449217 17 H 3.430029 3.728441 1.096704 2.137119 3.082900 18 Cl 2.668316 1.727658 4.265873 3.335938 4.710696 6 7 8 9 10 6 C 0.000000 7 H 2.170402 0.000000 8 H 4.605336 4.339557 0.000000 9 H 2.125598 4.289804 5.566770 0.000000 10 H 1.095664 2.385050 5.497102 2.478322 0.000000 11 N 4.208653 5.184855 2.753347 4.023770 5.071310 12 H 4.012774 5.383258 3.654304 3.345157 4.825250 13 H 4.678419 5.514368 2.532622 4.581464 5.646546 14 H 2.821027 3.124099 3.045625 3.870374 3.874412 15 H 2.136424 3.858366 4.136081 1.802909 3.100341 16 H 3.985964 3.312539 1.790587 5.320169 4.605888 17 H 3.186733 3.928348 3.118899 3.559908 3.729414 18 Cl 4.063259 2.830996 3.141518 5.789957 4.821520 11 12 13 14 15 11 N 0.000000 12 H 1.009043 0.000000 13 H 1.010036 1.669704 0.000000 14 H 3.585352 3.787698 3.394593 0.000000 15 H 2.935913 2.508506 3.187691 2.274548 0.000000 16 H 3.417624 4.160799 3.695022 3.526345 4.339870 17 H 2.118221 2.373322 2.988768 3.822258 3.125957 18 Cl 5.094162 5.615479 4.903928 2.374502 4.466471 16 17 18 16 H 0.000000 17 H 2.509860 0.000000 18 Cl 3.174158 4.824082 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7541568 1.1040998 0.7582086 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4899875899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000127 -0.000423 0.000093 Rot= 1.000000 -0.000010 -0.000049 -0.000108 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.519532111705E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.34D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.62D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.20D-04 Max=2.37D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.88D-05 Max=4.83D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.45D-06 Max=5.15D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.99D-07 Max=2.47D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 45 RMS=5.27D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.52D-09 Max=7.19D-08 NDo= 57 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 -0.000014771 0.000108359 0.000113693 2 6 -0.000137212 0.000328938 -0.000075594 3 6 0.000282595 -0.000765164 0.000274590 4 6 0.000397382 -0.001036136 0.000287714 5 6 -0.000267574 0.000665435 -0.000311839 6 6 -0.000313988 0.000548283 -0.000249325 7 1 0.000038221 -0.000034024 0.000010319 8 1 0.000045005 -0.000091220 0.000019985 9 1 -0.000074945 0.000070877 -0.000058366 10 1 -0.000057205 0.000049853 -0.000062767 11 7 0.000407893 -0.000529967 0.000218291 12 1 0.000003921 -0.000026165 0.000020292 13 1 0.000035369 -0.000039904 0.000013800 14 1 -0.000034370 0.000062818 -0.000015020 15 1 0.000004925 0.000053159 0.000021976 16 1 0.000035940 -0.000108930 0.000028246 17 1 0.000014460 -0.000065278 0.000028560 18 17 -0.000365645 0.000809065 -0.000264554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036136 RMS 0.000295274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 35 Maximum DWI gradient std dev = 0.016326477 at pt 96 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 = 0.28294 NET REACTION COORDINATE UP TO THIS POINT = 7.07225 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447923 1.452570 0.309840 2 6 0 -0.902990 0.514170 -0.526398 3 6 0 1.607261 -1.289155 0.749256 4 6 0 0.353520 -1.714245 0.948568 5 6 0 1.832108 1.724535 -0.652161 6 6 0 0.855136 2.109878 0.173448 7 1 0 -1.041595 1.772291 1.173153 8 1 0 -0.167736 -2.407031 0.310424 9 1 0 2.783788 2.233832 -0.711444 10 1 0 0.993105 2.972230 0.835092 11 7 0 2.447415 -1.783510 -0.283765 12 1 0 3.114139 -1.121973 -0.652619 13 1 0 1.982650 -2.292761 -1.021952 14 1 0 -0.395257 0.139068 -1.410490 15 1 0 1.755146 0.889029 -1.331084 16 1 0 -0.242088 -1.401450 1.790183 17 1 0 2.100579 -0.578790 1.423610 18 17 0 -2.425145 -0.251780 -0.242075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336777 0.000000 3 C 3.454551 3.343745 0.000000 4 C 3.328513 2.952994 1.338766 0.000000 5 C 2.489568 2.993586 3.331193 4.071088 0.000000 6 C 1.465817 2.475292 3.528551 3.933999 1.335886 7 H 1.095435 2.119092 4.070451 3.762009 3.404734 8 H 3.869758 3.126385 2.143090 1.076517 4.689966 9 H 3.478124 4.072322 3.991152 4.924343 1.081015 10 H 2.159124 3.389821 4.306269 4.731278 2.114849 11 N 4.382643 4.069817 1.420344 2.430605 3.580600 12 H 4.499209 4.339380 2.064918 3.245860 3.121892 13 H 4.659277 4.056027 2.070101 2.621392 4.037087 14 H 2.165085 1.086330 3.273286 3.092020 2.837238 15 H 2.804233 2.802450 3.015654 3.733418 1.079319 16 H 3.221679 3.077813 2.125143 1.077452 4.476507 17 H 3.444092 3.744131 1.096693 2.137087 3.112267 18 Cl 2.668113 1.727564 4.280092 3.358186 4.711496 6 7 8 9 10 6 C 0.000000 7 H 2.170475 0.000000 8 H 4.633303 4.355992 0.000000 9 H 2.125582 4.289322 5.594043 0.000000 10 H 1.095654 2.386240 5.528045 2.478619 0.000000 11 N 4.231178 5.190329 2.753335 4.054022 5.097442 12 H 4.028690 5.383338 3.653701 3.372538 4.845056 13 H 4.699308 5.521702 2.532280 4.607416 5.669915 14 H 2.820715 3.124161 3.081547 3.870791 3.872595 15 H 2.136377 3.856568 4.154039 1.802929 3.100444 16 H 4.018353 3.330551 1.790644 5.350639 4.644026 17 H 3.216049 3.932374 3.118799 3.596675 3.765978 18 Cl 4.063291 2.830891 3.169584 5.790644 4.820680 11 12 13 14 15 11 N 0.000000 12 H 1.009062 0.000000 13 H 1.010080 1.669556 0.000000 14 H 3.612007 3.805319 3.423331 0.000000 15 H 2.952724 2.520180 3.204857 2.278811 0.000000 16 H 3.417697 4.160487 3.694861 3.555413 4.356323 17 H 2.118201 2.373411 2.988708 3.844039 3.140407 18 Cl 5.107815 5.622229 4.919601 2.374532 4.467910 16 17 18 16 H 0.000000 17 H 2.509828 0.000000 18 Cl 3.196491 4.833594 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7352818 1.1002065 0.7531324 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1207777187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000138 -0.000432 0.000071 Rot= 1.000000 -0.000012 -0.000040 -0.000106 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.517880025158E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.34D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.36D-03 Max=1.61D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.19D-04 Max=2.36D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.88D-05 Max=4.83D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.43D-06 Max=5.16D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.97D-07 Max=2.48D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 45 RMS=5.23D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.42D-09 Max=7.02D-08 NDo= 57 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 -0.000019337 0.000104357 0.000083105 2 6 -0.000136555 0.000311510 -0.000085565 3 6 0.000238327 -0.000648480 0.000221880 4 6 0.000341276 -0.000885230 0.000214602 5 6 -0.000220006 0.000550519 -0.000248769 6 6 -0.000278167 0.000471297 -0.000215877 7 1 0.000037949 -0.000031580 0.000002507 8 1 0.000041014 -0.000079852 0.000015705 9 1 -0.000065197 0.000055831 -0.000047204 10 1 -0.000051594 0.000038880 -0.000057210 11 7 0.000376957 -0.000470076 0.000209535 12 1 0.000005832 -0.000024898 0.000019070 13 1 0.000034446 -0.000036592 0.000013664 14 1 -0.000035984 0.000060779 -0.000011363 15 1 0.000006166 0.000048465 0.000023920 16 1 0.000028963 -0.000091757 0.000019576 17 1 0.000009782 -0.000053726 0.000022190 18 17 -0.000313873 0.000680553 -0.000179766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885230 RMS 0.000251919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000087 at pt 41 Maximum DWI gradient std dev = 0.019337890 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28293 NET REACTION COORDINATE UP TO THIS POINT = 7.35518 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448763 1.454746 0.311546 2 6 0 -0.906767 0.521515 -0.528770 3 6 0 1.612887 -1.303861 0.754284 4 6 0 0.361170 -1.734911 0.953250 5 6 0 1.826795 1.737151 -0.657416 6 6 0 0.849137 2.120801 0.168071 7 1 0 -1.037039 1.765772 1.181740 8 1 0 -0.157019 -2.428921 0.313953 9 1 0 2.773988 2.253923 -0.723701 10 1 0 0.981625 2.989191 0.822890 11 7 0 2.455273 -1.793136 -0.279467 12 1 0 3.118044 -1.127528 -0.648171 13 1 0 1.992510 -2.303650 -1.018098 14 1 0 -0.403506 0.153990 -1.418584 15 1 0 1.755208 0.894963 -1.328664 16 1 0 -0.235741 -1.425870 1.795295 17 1 0 2.103212 -0.592370 1.429616 18 17 0 -2.427629 -0.246413 -0.243292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336719 0.000000 3 C 3.472222 3.365543 0.000000 4 C 3.352862 2.982533 1.338726 0.000000 5 C 2.489337 2.994441 3.359524 4.098476 0.000000 6 C 1.465864 2.475177 3.557425 3.964988 1.335826 7 H 1.095465 2.119195 4.077680 3.776503 3.403653 8 H 3.894610 3.158699 2.142947 1.076509 4.715425 9 H 3.478008 4.072737 4.023732 4.954255 1.081028 10 H 2.159167 3.388573 4.339757 4.766455 2.114999 11 N 4.396755 4.089385 1.420438 2.430688 3.605655 12 H 4.506807 4.351172 2.064817 3.245584 3.142259 13 H 4.674752 4.077598 2.070032 2.621250 4.060249 14 H 2.165032 1.086331 3.303410 3.127022 2.839016 15 H 2.803772 2.804533 3.032120 3.750561 1.079342 16 H 3.247281 3.105456 2.125092 1.077427 4.502725 17 H 3.457360 3.759786 1.096682 2.137062 3.139868 18 Cl 2.667901 1.727493 4.294080 3.380050 4.712339 6 7 8 9 10 6 C 0.000000 7 H 2.170536 0.000000 8 H 4.661931 4.372978 0.000000 9 H 2.125566 4.288697 5.621082 0.000000 10 H 1.095647 2.387578 5.559808 2.478937 0.000000 11 N 4.254276 5.195881 2.753260 4.083822 5.124205 12 H 4.045471 5.383723 3.653128 3.399749 4.865766 13 H 4.721236 5.529706 2.531903 4.633449 5.694321 14 H 2.820449 3.124242 3.119915 3.871569 3.870550 15 H 2.136319 3.854488 4.171692 1.802960 3.100549 16 H 4.050147 3.347402 1.790721 5.380026 4.681913 17 H 3.244302 3.934902 3.118697 3.631542 3.801796 18 Cl 4.063264 2.830785 3.198364 5.791311 4.819635 11 12 13 14 15 11 N 0.000000 12 H 1.009080 0.000000 13 H 1.010124 1.669412 0.000000 14 H 3.641634 3.825851 3.455615 0.000000 15 H 2.969306 2.531968 3.222404 2.284113 0.000000 16 H 3.417758 4.160217 3.694697 3.585124 4.371414 17 H 2.118195 2.373495 2.988652 3.866902 3.152995 18 Cl 5.122146 5.629811 4.936616 2.374596 4.469552 16 17 18 16 H 0.000000 17 H 2.509809 0.000000 18 Cl 3.217348 4.842192 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7171937 1.0961037 0.7479892 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7530083820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000147 -0.000441 0.000045 Rot= 1.000000 -0.000014 -0.000031 -0.000105 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.516465983781E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.33D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.37D-03 Max=1.60D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.18D-04 Max=2.35D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.87D-05 Max=4.83D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.41D-06 Max=5.17D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.94D-07 Max=2.50D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 43 RMS=5.20D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.33D-09 Max=6.87D-08 NDo= 57 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 -0.000023024 0.000096237 0.000060160 2 6 -0.000136345 0.000299561 -0.000094126 3 6 0.000198346 -0.000545510 0.000175880 4 6 0.000293674 -0.000755486 0.000153681 5 6 -0.000179082 0.000448129 -0.000194807 6 6 -0.000246653 0.000404934 -0.000187523 7 1 0.000039275 -0.000031000 -0.000005411 8 1 0.000037959 -0.000069850 0.000012692 9 1 -0.000056346 0.000042940 -0.000038215 10 1 -0.000046734 0.000029122 -0.000053434 11 7 0.000349694 -0.000415928 0.000201500 12 1 0.000007024 -0.000023577 0.000017541 13 1 0.000033949 -0.000033696 0.000014023 14 1 -0.000038910 0.000060569 -0.000006285 15 1 0.000007116 0.000044349 0.000026690 16 1 0.000022856 -0.000076804 0.000012218 17 1 0.000005192 -0.000043552 0.000016084 18 17 -0.000267992 0.000569563 -0.000110668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755486 RMS 0.000214982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 16 Maximum DWI gradient std dev = 0.023690463 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28290 NET REACTION COORDINATE UP TO THIS POINT = 7.63808 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449695 1.457072 0.313021 2 6 0 -0.911233 0.529719 -0.531767 3 6 0 1.618381 -1.318171 0.758846 4 6 0 0.368757 -1.755471 0.957091 5 6 0 1.821746 1.749095 -0.662072 6 6 0 0.843017 2.131726 0.162517 7 1 0 -1.031867 1.758623 1.190666 8 1 0 -0.145614 -2.451623 0.317047 9 1 0 2.764535 2.272982 -0.735143 10 1 0 0.969713 3.006407 0.810058 11 7 0 2.463797 -1.803058 -0.274622 12 1 0 3.122710 -1.133596 -0.643302 13 1 0 2.003681 -2.315605 -1.013560 14 1 0 -0.413310 0.170858 -1.428107 15 1 0 1.755776 0.899995 -1.325184 16 1 0 -0.230100 -1.449613 1.798887 17 1 0 2.104999 -0.604712 1.434770 18 17 0 -2.430112 -0.241192 -0.244086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336663 0.000000 3 C 3.489652 3.388116 0.000000 4 C 3.377147 3.012834 1.338691 0.000000 5 C 2.489081 2.995502 3.386515 4.124906 0.000000 6 C 1.465917 2.475046 3.585887 3.995819 1.335763 7 H 1.095499 2.119324 4.083741 3.790140 3.402327 8 H 3.920508 3.192970 2.142797 1.076505 4.740803 9 H 3.477877 4.073279 4.054880 4.983156 1.081041 10 H 2.159213 3.387099 4.373255 4.801900 2.115173 11 N 4.411599 4.110815 1.420528 2.430755 3.630446 12 H 4.515328 4.364832 2.064726 3.245342 3.162715 13 H 4.691691 4.101794 2.069965 2.621105 4.083924 14 H 2.164994 1.086340 3.335827 3.164102 2.841323 15 H 2.803239 2.807054 3.046690 3.766178 1.079371 16 H 3.271825 3.132674 2.125051 1.077404 4.527485 17 H 3.469255 3.775163 1.096674 2.137044 3.165025 18 Cl 2.667681 1.727443 4.307674 3.401402 4.713200 6 7 8 9 10 6 C 0.000000 7 H 2.170596 0.000000 8 H 4.691307 4.390310 0.000000 9 H 2.125553 4.287887 5.647829 0.000000 10 H 1.095640 2.389173 5.592594 2.479303 0.000000 11 N 4.277914 5.201183 2.753132 4.112983 5.151676 12 H 4.063087 5.384132 3.652590 3.426587 4.887461 13 H 4.744371 5.538275 2.531498 4.659566 5.720007 14 H 2.820186 3.124354 3.161428 3.872703 3.868136 15 H 2.136246 3.851973 4.188741 1.803009 3.100666 16 H 4.081088 3.362371 1.790813 5.408037 4.719475 17 H 3.270981 3.935081 3.118597 3.663964 3.836576 18 Cl 4.063181 2.830700 3.227972 5.791940 4.818395 11 12 13 14 15 11 N 0.000000 12 H 1.009095 0.000000 13 H 1.010169 1.669271 0.000000 14 H 3.674863 3.849800 3.492304 0.000000 15 H 2.985208 2.543416 3.240162 2.290670 0.000000 16 H 3.417812 4.159987 3.694533 3.615658 4.384539 17 H 2.118205 2.373571 2.988602 3.890945 3.162822 18 Cl 5.137188 5.638226 4.955179 2.374697 4.471324 16 17 18 16 H 0.000000 17 H 2.509806 0.000000 18 Cl 3.236367 4.849529 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7000297 1.0917882 0.7428026 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3886765062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000157 -0.000449 0.000016 Rot= 1.000000 -0.000015 -0.000022 -0.000103 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.515252438330E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.20D-02 Max=1.33D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.37D-03 Max=1.59D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.17D-04 Max=2.35D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.87D-05 Max=4.84D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.39D-06 Max=5.17D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.51D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 43 RMS=5.18D-08 Max=4.01D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.25D-09 Max=6.74D-08 NDo= 57 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 -0.000025140 0.000083011 0.000044515 2 6 -0.000135490 0.000292256 -0.000100113 3 6 0.000162034 -0.000455045 0.000135456 4 6 0.000253374 -0.000644442 0.000102773 5 6 -0.000144251 0.000358410 -0.000149395 6 6 -0.000219607 0.000348816 -0.000164282 7 1 0.000042817 -0.000032567 -0.000014425 8 1 0.000035952 -0.000060790 0.000011036 9 1 -0.000048972 0.000031872 -0.000031355 10 1 -0.000042958 0.000019816 -0.000051946 11 7 0.000325518 -0.000368180 0.000195016 12 1 0.000007766 -0.000022360 0.000015791 13 1 0.000033962 -0.000030984 0.000015160 14 1 -0.000043515 0.000062340 0.000001315 15 1 0.000008050 0.000041625 0.000030905 16 1 0.000017563 -0.000063904 0.000005754 17 1 0.000000511 -0.000034941 0.000009887 18 17 -0.000227615 0.000475065 -0.000056091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644442 RMS 0.000184023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 12 Maximum DWI gradient std dev = 0.030725677 at pt 193 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28287 NET REACTION COORDINATE UP TO THIS POINT = 7.92095 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450626 1.459391 0.314385 2 6 0 -0.916498 0.538911 -0.535441 3 6 0 1.623638 -1.331861 0.762809 4 6 0 0.376218 -1.775791 0.959988 5 6 0 1.817037 1.760171 -0.666035 6 6 0 0.836796 2.142612 0.156736 7 1 0 -1.025714 1.750358 1.200281 8 1 0 -0.133446 -2.475228 0.319759 9 1 0 2.755471 2.290876 -0.745849 10 1 0 0.957267 3.024034 0.796263 11 7 0 2.473031 -1.813240 -0.269157 12 1 0 3.128144 -1.140171 -0.638079 13 1 0 2.016336 -2.328843 -1.008154 14 1 0 -0.425015 0.190161 -1.439321 15 1 0 1.757005 0.903705 -1.320241 16 1 0 -0.225350 -1.472360 1.800704 17 1 0 2.105680 -0.615336 1.438761 18 17 0 -2.432581 -0.236166 -0.244433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336609 0.000000 3 C 3.506385 3.411382 0.000000 4 C 3.401011 3.043890 1.338660 0.000000 5 C 2.488772 2.996789 3.411694 4.150052 0.000000 6 C 1.465980 2.474875 3.613641 4.026317 1.335696 7 H 1.095537 2.119496 4.087851 3.802221 3.400657 8 H 3.947386 3.229484 2.142645 1.076505 4.766002 9 H 3.477717 4.073942 4.084276 5.010838 1.081053 10 H 2.159277 3.385302 4.406698 4.837639 2.115389 11 N 4.427008 4.134299 1.420616 2.430807 3.654737 12 H 4.524655 4.380522 2.064647 3.245138 3.183044 13 H 4.710172 4.129041 2.069903 2.620961 4.108138 14 H 2.164967 1.086361 3.370891 3.203689 2.844240 15 H 2.802574 2.810090 3.058536 3.779645 1.079409 16 H 3.294701 3.159188 2.125022 1.077385 4.550318 17 H 3.478996 3.789897 1.096669 2.137035 3.186928 18 Cl 2.667459 1.727408 4.320648 3.422050 4.714061 6 7 8 9 10 6 C 0.000000 7 H 2.170667 0.000000 8 H 4.721482 4.407611 0.000000 9 H 2.125548 4.286834 5.674249 0.000000 10 H 1.095634 2.391171 5.626597 2.479752 0.000000 11 N 4.302024 5.205737 2.752958 4.141349 5.179950 12 H 4.081503 5.384168 3.652095 3.452909 4.910260 13 H 4.768877 5.547174 2.531076 4.685822 5.747247 14 H 2.819863 3.124509 3.206817 3.874196 3.865149 15 H 2.136150 3.848816 4.204830 1.803081 3.100801 16 H 4.110816 3.374463 1.790918 5.434350 4.756579 17 H 3.295441 3.931795 3.118501 3.693347 3.869970 18 Cl 4.063047 2.830681 3.258486 5.792516 4.816952 11 12 13 14 15 11 N 0.000000 12 H 1.009107 0.000000 13 H 1.010215 1.669135 0.000000 14 H 3.712354 3.877720 3.534329 0.000000 15 H 2.999877 2.553977 3.257916 2.298812 0.000000 16 H 3.417862 4.159799 3.694374 3.647136 4.394965 17 H 2.118232 2.373636 2.988559 3.916197 3.168778 18 Cl 5.152942 5.647464 4.975483 2.374834 4.473176 16 17 18 16 H 0.000000 17 H 2.509819 0.000000 18 Cl 3.253096 4.855175 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6839557 1.0872766 0.7376108 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0308769311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000165 -0.000456 -0.000018 Rot= 1.000000 -0.000015 -0.000014 -0.000100 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.514203978936E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.32D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.37D-03 Max=1.58D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.16D-04 Max=2.34D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.87D-05 Max=4.84D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.38D-06 Max=5.17D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.52D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 43 RMS=5.15D-08 Max=4.02D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.18D-09 Max=6.63D-08 NDo= 57 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 -0.000026107 0.000064359 0.000034443 2 6 -0.000133310 0.000289989 -0.000103330 3 6 0.000129214 -0.000376318 0.000099610 4 6 0.000219346 -0.000550218 0.000060198 5 6 -0.000115250 0.000281343 -0.000111521 6 6 -0.000196817 0.000302071 -0.000145805 7 1 0.000049214 -0.000036547 -0.000026070 8 1 0.000035181 -0.000052136 0.000010985 9 1 -0.000043368 0.000022244 -0.000026383 10 1 -0.000040396 0.000010024 -0.000053026 11 7 0.000303913 -0.000327302 0.000190823 12 1 0.000008205 -0.000021376 0.000013874 13 1 0.000034594 -0.000028123 0.000017547 14 1 -0.000050380 0.000066436 0.000012861 15 1 0.000009061 0.000041230 0.000036966 16 1 0.000013118 -0.000053008 -0.000000309 17 1 -0.000004451 -0.000028278 0.000003094 18 17 -0.000191766 0.000395611 -0.000013956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550218 RMS 0.000158697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 10 Maximum DWI gradient std dev = 0.043027137 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28282 NET REACTION COORDINATE UP TO THIS POINT = 8.20377 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451426 1.461488 0.315774 2 6 0 -0.922652 0.549189 -0.539817 3 6 0 1.628524 -1.344657 0.766017 4 6 0 0.383458 -1.795662 0.961837 5 6 0 1.812762 1.770193 -0.669213 6 6 0 0.830508 2.153383 0.150688 7 1 0 -1.018151 1.740410 1.210938 8 1 0 -0.120484 -2.499757 0.322175 9 1 0 2.746832 2.307496 -0.755914 10 1 0 0.944176 3.042174 0.781185 11 7 0 2.482976 -1.823626 -0.263009 12 1 0 3.134318 -1.147259 -0.632595 13 1 0 2.030602 -2.343573 -1.001686 14 1 0 -0.438969 0.212381 -1.452436 15 1 0 1.759084 0.905714 -1.313437 16 1 0 -0.221698 -1.493694 1.800482 17 1 0 2.104976 -0.623709 1.441230 18 17 0 -2.435011 -0.231400 -0.244319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336554 0.000000 3 C 3.521841 3.435165 0.000000 4 C 3.423953 3.075584 1.338634 0.000000 5 C 2.488382 2.998346 3.434548 4.173554 0.000000 6 C 1.466059 2.474632 3.640294 4.056202 1.335625 7 H 1.095579 2.119733 4.089069 3.811872 3.398518 8 H 3.975050 3.268421 2.142494 1.076510 4.790903 9 H 3.477514 4.074734 4.111582 5.037074 1.081064 10 H 2.159371 3.383056 4.439916 4.873572 2.115664 11 N 4.442711 4.159949 1.420702 2.430845 3.678277 12 H 4.534593 4.398358 2.064582 3.244977 3.203026 13 H 4.730185 4.159700 2.069849 2.620823 4.132924 14 H 2.164946 1.086399 3.408874 3.246126 2.847895 15 H 2.801709 2.813771 3.066813 3.790337 1.079458 16 H 3.315152 3.184605 2.125006 1.077369 4.570708 17 H 3.485670 3.803521 1.096670 2.137035 3.204704 18 Cl 2.667242 1.727387 4.332717 3.441728 4.714921 6 7 8 9 10 6 C 0.000000 7 H 2.170765 0.000000 8 H 4.752420 4.424333 0.000000 9 H 2.125553 4.285463 5.700303 0.000000 10 H 1.095627 2.393743 5.661907 2.480322 0.000000 11 N 4.326476 5.208912 2.752743 4.168782 5.209056 12 H 4.100647 5.383331 3.651653 3.478604 4.934253 13 H 4.794872 5.556034 2.530646 4.712307 5.776264 14 H 2.819409 3.124722 3.256741 3.876077 3.861332 15 H 2.136022 3.844766 4.219624 1.803183 3.100964 16 H 4.138856 3.382504 1.791033 5.458606 4.792946 17 H 3.316928 3.923776 3.118415 3.719058 3.901515 18 Cl 4.062860 2.830777 3.289892 5.793032 4.815273 11 12 13 14 15 11 N 0.000000 12 H 1.009115 0.000000 13 H 1.010263 1.669007 0.000000 14 H 3.754706 3.910133 3.582576 0.000000 15 H 3.012759 2.563106 3.275481 2.308997 0.000000 16 H 3.417911 4.159655 3.694225 3.679588 4.401948 17 H 2.118282 2.373690 2.988529 3.942589 3.169695 18 Cl 5.169345 5.657471 4.997657 2.375009 4.475095 16 17 18 16 H 0.000000 17 H 2.509850 0.000000 18 Cl 3.267010 4.858649 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6691536 1.0826126 0.7324683 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6837854843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000170 -0.000458 -0.000056 Rot= 1.000000 -0.000013 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.513287073168E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.31D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.37D-03 Max=1.57D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.16D-04 Max=2.34D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.87D-05 Max=4.85D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.37D-06 Max=5.17D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.53D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 43 RMS=5.13D-08 Max=4.02D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.12D-09 Max=6.56D-08 NDo= 57 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 -0.000027196 0.000040435 0.000027385 2 6 -0.000129210 0.000293539 -0.000103676 3 6 0.000100162 -0.000308811 0.000067348 4 6 0.000190540 -0.000471276 0.000024651 5 6 -0.000092069 0.000216774 -0.000080063 6 6 -0.000177658 0.000263458 -0.000131453 7 1 0.000058891 -0.000043032 -0.000042047 8 1 0.000035845 -0.000043253 0.000012898 9 1 -0.000039508 0.000013750 -0.000022953 10 1 -0.000038935 -0.000001073 -0.000056619 11 7 0.000284296 -0.000293431 0.000189581 12 1 0.000008391 -0.000020745 0.000011852 13 1 0.000035934 -0.000024661 0.000021801 14 1 -0.000060032 0.000073112 0.000029967 15 1 0.000010027 0.000043917 0.000044893 16 1 0.000009636 -0.000044169 -0.000006555 17 1 -0.000009862 -0.000024106 -0.000004925 18 17 -0.000159252 0.000329571 0.000017914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471276 RMS 0.000138783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 14 Maximum DWI gradient std dev = 0.063267175 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28277 NET REACTION COORDINATE UP TO THIS POINT = 8.48654 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451953 1.463134 0.317308 2 6 0 -0.929747 0.560592 -0.544872 3 6 0 1.632890 -1.356274 0.768315 4 6 0 0.390357 -1.814816 0.962565 5 6 0 1.809009 1.779030 -0.671548 6 6 0 0.824217 2.163919 0.144372 7 1 0 -1.008769 1.728261 1.222875 8 1 0 -0.106765 -2.525119 0.324411 9 1 0 2.738662 2.322768 -0.765417 10 1 0 0.930393 3.060774 0.764655 11 7 0 2.493572 -1.834145 -0.256137 12 1 0 3.141160 -1.154860 -0.626979 13 1 0 2.046508 -2.359950 -0.993971 14 1 0 -0.455434 0.237857 -1.467508 15 1 0 1.762162 0.905810 -1.304521 16 1 0 -0.219340 -1.513149 1.798010 17 1 0 2.102640 -0.629338 1.441815 18 17 0 -2.437360 -0.226972 -0.243743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336497 0.000000 3 C 3.535397 3.459182 0.000000 4 C 3.445402 3.107668 1.338612 0.000000 5 C 2.487885 3.000237 3.454613 4.195072 0.000000 6 C 1.466157 2.474289 3.665380 4.085096 1.335545 7 H 1.095622 2.120053 4.086482 3.818207 3.395775 8 H 4.003170 3.309768 2.142347 1.076522 4.815374 9 H 3.477253 4.075676 4.136474 5.061627 1.081073 10 H 2.159503 3.380221 4.472564 4.909398 2.116014 11 N 4.458363 4.187749 1.420787 2.430869 3.700841 12 H 4.544890 4.418348 2.064532 3.244859 3.222471 13 H 4.751603 4.193966 2.069806 2.620695 4.158307 14 H 2.164921 1.086457 3.449819 3.291517 2.852449 15 H 2.800579 2.818265 3.070892 3.797806 1.079519 16 H 3.332394 3.208454 2.125003 1.077359 4.588176 17 H 3.488395 3.815525 1.096678 2.137043 3.217570 18 Cl 2.667036 1.727378 4.343561 3.460117 4.715794 6 7 8 9 10 6 C 0.000000 7 H 2.170900 0.000000 8 H 4.783955 4.439830 0.000000 9 H 2.125570 4.283688 5.725924 0.000000 10 H 1.095616 2.397062 5.698396 2.481051 0.000000 11 N 4.351054 5.210048 2.752496 4.195160 5.238872 12 H 4.120376 5.381101 3.651270 3.503579 4.959406 13 H 4.822365 5.564404 2.530217 4.739110 5.807127 14 H 2.818755 3.125003 3.311583 3.878406 3.856414 15 H 2.135853 3.839559 4.232917 1.803318 3.101161 16 H 4.164656 3.385368 1.791159 5.480438 4.828093 17 H 3.334667 3.909869 3.118341 3.740499 3.930602 18 Cl 4.062620 2.831038 3.322040 5.793490 4.813305 11 12 13 14 15 11 N 0.000000 12 H 1.009120 0.000000 13 H 1.010314 1.668888 0.000000 14 H 3.802269 3.947358 3.637658 0.000000 15 H 3.023479 2.570419 3.292792 2.321736 0.000000 16 H 3.417960 4.159556 3.694090 3.712866 4.404930 17 H 2.118355 2.373732 2.988515 3.969878 3.164642 18 Cl 5.186256 5.668133 5.021704 2.375226 4.477101 16 17 18 16 H 0.000000 17 H 2.509899 0.000000 18 Cl 3.277593 4.859486 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6557896 1.0778687 0.7274433 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3522784570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000172 -0.000454 -0.000096 Rot= 1.000000 -0.000009 0.000001 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.512470502176E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.30D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.37D-03 Max=1.55D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.15D-04 Max=2.32D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.87D-05 Max=4.87D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.16D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.54D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 43 RMS=5.11D-08 Max=4.03D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.06D-09 Max=6.51D-08 NDo= 57 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 -0.000029970 0.000012029 0.000020681 2 6 -0.000122615 0.000302894 -0.000100594 3 6 0.000075476 -0.000252013 0.000037690 4 6 0.000165779 -0.000406166 -0.000004887 5 6 -0.000074674 0.000164528 -0.000054167 6 6 -0.000161274 0.000231412 -0.000120267 7 1 0.000071584 -0.000051628 -0.000063471 8 1 0.000038037 -0.000033555 0.000017080 9 1 -0.000037059 0.000006287 -0.000020652 10 1 -0.000038186 -0.000013603 -0.000062015 11 7 0.000266031 -0.000266212 0.000191717 12 1 0.000008299 -0.000020584 0.000009822 13 1 0.000037992 -0.000020107 0.000028515 14 1 -0.000072400 0.000082043 0.000053636 15 1 0.000010679 0.000049659 0.000053919 16 1 0.000007284 -0.000037475 -0.000013568 17 1 -0.000015774 -0.000022957 -0.000014742 18 17 -0.000129210 0.000275449 0.000041303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406166 RMS 0.000124125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 15 Maximum DWI gradient std dev = 0.092053298 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28272 NET REACTION COORDINATE UP TO THIS POINT = 8.76925 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452084 1.464145 0.319051 2 6 0 -0.937760 0.573050 -0.550502 3 6 0 1.636603 -1.366481 0.769584 4 6 0 0.396794 -1.832986 0.962152 5 6 0 1.805829 1.786664 -0.673060 6 6 0 0.818013 2.174067 0.137849 7 1 0 -0.997320 1.713624 1.236086 8 1 0 -0.092396 -2.551131 0.326619 9 1 0 2.731001 2.336677 -0.774411 10 1 0 0.916000 3.079566 0.746781 11 7 0 2.504703 -1.844721 -0.248535 12 1 0 3.148544 -1.162968 -0.621374 13 1 0 2.063974 -2.378040 -0.984862 14 1 0 -0.474467 0.266617 -1.484315 15 1 0 1.766254 0.904091 -1.293555 16 1 0 -0.218415 -1.530322 1.793178 17 1 0 2.098510 -0.631885 1.440217 18 17 0 -2.439588 -0.222951 -0.242731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336433 0.000000 3 C 3.546552 3.483066 0.000000 4 C 3.464859 3.139772 1.338594 0.000000 5 C 2.487263 3.002525 3.471625 4.214400 0.000000 6 C 1.466278 2.473827 3.688449 4.112587 1.335454 7 H 1.095662 2.120461 4.079488 3.820607 3.392318 8 H 4.031361 3.353280 2.142207 1.076542 4.839326 9 H 3.476924 4.076802 4.158726 5.084316 1.081078 10 H 2.159675 3.376683 4.504123 4.944606 2.116446 11 N 4.473627 4.217505 1.420872 2.430881 3.722311 12 H 4.555288 4.440345 2.064497 3.244781 3.241278 13 H 4.774214 4.231785 2.069777 2.620579 4.184330 14 H 2.164880 1.086531 3.493377 3.339556 2.858046 15 H 2.799139 2.823722 3.070642 3.802002 1.079590 16 H 3.345816 3.230243 2.125013 1.077354 4.602422 17 H 3.486530 3.825411 1.096694 2.137060 3.225055 18 Cl 2.666845 1.727377 4.352904 3.476927 4.716705 6 7 8 9 10 6 C 0.000000 7 H 2.171075 0.000000 8 H 4.815804 4.453555 0.000000 9 H 2.125602 4.281433 5.751044 0.000000 10 H 1.095595 2.401251 5.735691 2.481963 0.000000 11 N 4.375485 5.208655 2.752225 4.220408 5.269083 12 H 4.140483 5.377093 3.650943 3.527787 4.985499 13 H 4.851244 5.571880 2.529798 4.766316 5.839683 14 H 2.817852 3.125347 3.371225 3.881255 3.850179 15 H 2.135630 3.832984 4.244773 1.803483 3.101386 16 H 4.187695 3.382341 1.791293 5.499568 4.861369 17 H 3.348015 3.889376 3.118281 3.757258 3.956521 18 Cl 4.062327 2.831494 3.354682 5.793908 4.811000 11 12 13 14 15 11 N 0.000000 12 H 1.009122 0.000000 13 H 1.010370 1.668777 0.000000 14 H 3.854913 3.989309 3.699641 0.000000 15 H 3.032052 2.575905 3.310032 2.337432 0.000000 16 H 3.418013 4.159498 3.693972 3.746534 4.403770 17 H 2.118454 2.373769 2.988521 3.997550 3.153272 18 Cl 5.203478 5.679280 5.047498 2.375481 4.479236 16 17 18 16 H 0.000000 17 H 2.509963 0.000000 18 Cl 3.284472 4.857353 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6439602 1.0731347 0.7226028 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0408694695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000170 -0.000443 -0.000136 Rot= 1.000000 -0.000005 0.000007 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.511727004049E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.29D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.38D-03 Max=1.54D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.15D-04 Max=2.30D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.87D-05 Max=4.89D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.15D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.55D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 41 RMS=5.10D-08 Max=4.05D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=9.01D-09 Max=6.48D-08 NDo= 57 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 -0.000035365 -0.000018814 0.000012422 2 6 -0.000113370 0.000315896 -0.000093239 3 6 0.000055698 -0.000205171 0.000009769 4 6 0.000143874 -0.000353277 -0.000029294 5 6 -0.000062447 0.000124405 -0.000033606 6 6 -0.000146915 0.000204114 -0.000110857 7 1 0.000085696 -0.000061048 -0.000089494 8 1 0.000041615 -0.000022715 0.000023540 9 1 -0.000035394 0.000000060 -0.000019009 10 1 -0.000037506 -0.000026391 -0.000067524 11 7 0.000248572 -0.000244719 0.000197245 12 1 0.000007836 -0.000020993 0.000007920 13 1 0.000040643 -0.000014081 0.000037966 14 1 -0.000086112 0.000091757 0.000082745 15 1 0.000010739 0.000056986 0.000062149 16 1 0.000006195 -0.000032936 -0.000021736 17 1 -0.000022055 -0.000025073 -0.000026597 18 17 -0.000101705 0.000231999 0.000057600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353277 RMS 0.000114358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000112 at pt 11 Maximum DWI gradient std dev = 0.126461207 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28271 NET REACTION COORDINATE UP TO THIS POINT = 9.05196 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451764 1.464443 0.320998 2 6 0 -0.946577 0.586379 -0.556507 3 6 0 1.639579 -1.375171 0.769760 4 6 0 0.402690 -1.850005 0.960640 5 6 0 1.803201 1.793228 -0.673881 6 6 0 0.811997 2.183673 0.131242 7 1 0 -0.983829 1.696594 1.250271 8 1 0 -0.077494 -2.577609 0.328964 9 1 0 2.723863 2.349303 -0.782931 10 1 0 0.901234 3.098096 0.728000 11 7 0 2.516249 -1.855303 -0.240212 12 1 0 3.156334 -1.171582 -0.615902 13 1 0 2.082869 -2.397850 -0.974238 14 1 0 -0.495832 0.298258 -1.502310 15 1 0 1.771183 0.901009 -1.281004 16 1 0 -0.218975 -1.544990 1.785985 17 1 0 2.092526 -0.631241 1.436242 18 17 0 -2.441668 -0.219360 -0.241338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336357 0.000000 3 C 3.555068 3.506403 0.000000 4 C 3.482068 3.171470 1.338580 0.000000 5 C 2.486514 3.005252 3.485630 4.231576 0.000000 6 C 1.466421 2.473242 3.709173 4.138357 1.335349 7 H 1.095690 2.120946 4.068034 3.818990 3.388102 8 H 4.059350 3.398556 2.142078 1.076568 4.862811 9 H 3.476528 4.078148 4.178304 5.105102 1.081077 10 H 2.159879 3.372400 4.533984 4.978591 2.116954 11 N 4.488292 4.248883 1.420957 2.430885 3.742764 12 H 4.565609 4.464060 2.064474 3.244734 3.259513 13 H 4.797844 4.272899 2.069760 2.620474 4.211124 14 H 2.164805 1.086613 3.538735 3.389469 2.864749 15 H 2.797384 2.830213 3.066585 3.803395 1.079665 16 H 3.355155 3.249524 2.125035 1.077357 4.613441 17 H 3.479810 3.832726 1.096718 2.137084 3.227131 18 Cl 2.666670 1.727381 4.360595 3.492009 4.717681 6 7 8 9 10 6 C 0.000000 7 H 2.171281 0.000000 8 H 4.847690 4.465317 0.000000 9 H 2.125648 4.278658 5.775670 0.000000 10 H 1.095560 2.406332 5.773280 2.483059 0.000000 11 N 4.399521 5.204618 2.751942 4.244568 5.299232 12 H 4.160755 5.371218 3.650661 3.551275 5.012155 13 H 4.881349 5.578311 2.529391 4.794052 5.873610 14 H 2.816682 3.125730 3.434994 3.884678 3.842547 15 H 2.135346 3.824970 4.255630 1.803671 3.101628 16 H 4.207613 3.373404 1.791432 5.515899 4.892080 17 H 3.356564 3.862300 3.118236 3.769212 3.978535 18 Cl 4.061984 2.832150 3.387610 5.794312 4.808338 11 12 13 14 15 11 N 0.000000 12 H 1.009122 0.000000 13 H 1.010430 1.668672 0.000000 14 H 3.911950 4.035402 3.767966 0.000000 15 H 3.039018 2.580046 3.327721 2.356192 0.000000 16 H 3.418072 4.159472 3.693872 3.779828 4.398870 17 H 2.118576 2.373805 2.988547 4.024756 3.135997 18 Cl 5.220847 5.690751 5.074879 2.375764 4.481544 16 17 18 16 H 0.000000 17 H 2.510039 0.000000 18 Cl 3.287506 4.852096 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6336457 1.0684892 0.7179893 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7522785591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000164 -0.000428 -0.000174 Rot= 1.000000 0.000000 0.000011 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.511035751379E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.21D-02 Max=1.27D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.38D-03 Max=1.53D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.15D-04 Max=2.25D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.88D-05 Max=4.92D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.25D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.32D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.57D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 41 RMS=5.08D-08 Max=4.08D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.97D-09 Max=6.48D-08 NDo= 57 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 -0.000042921 -0.000048540 0.000002218 2 6 -0.000102101 0.000327870 -0.000081221 3 6 0.000040822 -0.000167163 -0.000017097 4 6 0.000123900 -0.000310748 -0.000049506 5 6 -0.000053942 0.000095904 -0.000018834 6 6 -0.000134150 0.000179748 -0.000101467 7 1 0.000098295 -0.000069161 -0.000116577 8 1 0.000046275 -0.000010634 0.000032003 9 1 -0.000033761 -0.000004492 -0.000017574 10 1 -0.000036197 -0.000037014 -0.000070744 11 7 0.000231465 -0.000227495 0.000205710 12 1 0.000006885 -0.000022064 0.000006264 13 1 0.000043710 -0.000006344 0.000050076 14 1 -0.000098427 0.000099709 0.000113212 15 1 0.000010111 0.000063093 0.000066940 16 1 0.000006414 -0.000030429 -0.000031165 17 1 -0.000028483 -0.000030373 -0.000040370 18 17 -0.000077895 0.000198131 0.000068133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327870 RMS 0.000108481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 11 Maximum DWI gradient std dev = 0.162803275 at pt 281 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28274 NET REACTION COORDINATE UP TO THIS POINT = 9.33470 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451012 1.464075 0.323084 2 6 0 -0.956009 0.600294 -0.562617 3 6 0 1.641784 -1.382368 0.768817 4 6 0 0.408021 -1.865867 0.958090 5 6 0 1.801022 1.798986 -0.674248 6 6 0 0.806262 2.192622 0.124716 7 1 0 -0.968615 1.677645 1.264903 8 1 0 -0.062103 -2.604506 0.331622 9 1 0 2.717220 2.360822 -0.791021 10 1 0 0.886461 3.115825 0.709006 11 7 0 2.528141 -1.865892 -0.231151 12 1 0 3.164424 -1.180720 -0.610638 13 1 0 2.103128 -2.419412 -0.961959 14 1 0 -0.519026 0.331993 -1.520717 15 1 0 1.776595 0.897279 -1.267681 16 1 0 -0.221015 -1.557159 1.776460 17 1 0 2.084669 -0.627464 1.429752 18 17 0 -2.443606 -0.216162 -0.239637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336266 0.000000 3 C 3.560998 3.528766 0.000000 4 C 3.497097 3.202355 1.338568 0.000000 5 C 2.485657 3.008412 3.496972 4.246896 0.000000 6 C 1.466584 2.472556 3.727401 4.162264 1.335230 7 H 1.095696 2.121479 4.052649 3.813888 3.383182 8 H 4.087135 3.445210 2.141959 1.076599 4.886077 9 H 3.476072 4.079735 4.195370 5.124128 1.081071 10 H 2.160104 3.367435 4.561560 5.010809 2.117517 11 N 4.502356 4.281500 1.421042 2.430884 3.762495 12 H 4.575823 4.489129 2.064459 3.244702 3.277433 13 H 4.822493 4.316991 2.069755 2.620379 4.238978 14 H 2.164680 1.086690 3.584703 3.440129 2.872490 15 H 2.795357 2.837681 3.059785 3.802896 1.079739 16 H 3.360514 3.265899 2.125069 1.077366 4.621505 17 H 3.468274 3.837010 1.096751 2.137114 3.224117 18 Cl 2.666511 1.727386 4.366626 3.505403 4.718747 6 7 8 9 10 6 C 0.000000 7 H 2.171501 0.000000 8 H 4.879478 4.475443 0.000000 9 H 2.125706 4.275387 5.799952 0.000000 10 H 1.095504 2.412196 5.810713 2.484309 0.000000 11 N 4.423013 5.198282 2.751659 4.267824 5.328838 12 H 4.181042 5.363759 3.650410 3.574220 5.038936 13 H 4.912595 5.583941 2.528999 4.822548 5.908575 14 H 2.815276 3.126114 3.501851 3.888688 3.833638 15 H 2.135001 3.815643 4.266271 1.803868 3.101867 16 H 4.224265 3.359248 1.791577 5.529535 4.919628 17 H 3.360108 3.829261 3.118207 3.776480 3.995921 18 Cl 4.061605 2.832974 3.420830 5.794739 4.805352 11 12 13 14 15 11 N 0.000000 12 H 1.009122 0.000000 13 H 1.010496 1.668573 0.000000 14 H 3.972266 4.084647 3.841631 0.000000 15 H 3.045378 2.583767 3.346719 2.377698 0.000000 16 H 3.418139 4.159464 3.693787 3.811702 4.391070 17 H 2.118719 2.373848 2.988596 4.050315 3.113823 18 Cl 5.238315 5.702456 5.103807 2.376057 4.484051 16 17 18 16 H 0.000000 17 H 2.510124 0.000000 18 Cl 3.286765 4.843687 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6247149 1.0639771 0.7136074 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4867352882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000158 -0.000414 -0.000206 Rot= 1.000000 0.000005 0.000014 -0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510384010982E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.22D-02 Max=1.25D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.38D-03 Max=1.51D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.15D-04 Max=2.16D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.88D-05 Max=4.95D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.37D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.31D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.58D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 40 RMS=5.07D-08 Max=4.10D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.92D-09 Max=6.49D-08 NDo= 57 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 -0.000050887 -0.000073054 -0.000008797 2 6 -0.000089965 0.000333161 -0.000065117 3 6 0.000030222 -0.000136688 -0.000043558 4 6 0.000105318 -0.000276665 -0.000066641 5 6 -0.000047398 0.000077900 -0.000010486 6 6 -0.000122706 0.000156872 -0.000090546 7 1 0.000106211 -0.000073774 -0.000139563 8 1 0.000051877 0.000002976 0.000042311 9 1 -0.000031567 -0.000006991 -0.000016042 10 1 -0.000033794 -0.000042935 -0.000069602 11 7 0.000214095 -0.000212787 0.000216499 12 1 0.000005311 -0.000023893 0.000004894 13 1 0.000047126 0.000003521 0.000064848 14 1 -0.000106311 0.000103281 0.000139213 15 1 0.000008945 0.000065089 0.000066175 16 1 0.000007960 -0.000029834 -0.000041924 17 1 -0.000035005 -0.000038883 -0.000056035 18 17 -0.000059433 0.000172705 0.000074372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333161 RMS 0.000104845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000183 at pt 13 Maximum DWI gradient std dev = 0.197219261 at pt 278 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28278 NET REACTION COORDINATE UP TO THIS POINT = 9.61748 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449909 1.463184 0.325222 2 6 0 -0.965813 0.614449 -0.568539 3 6 0 1.643204 -1.388169 0.766725 4 6 0 0.412807 -1.880707 0.954539 5 6 0 1.799133 1.804258 -0.674463 6 6 0 0.800890 2.200839 0.118459 7 1 0 -0.952229 1.657524 1.279375 8 1 0 -0.046156 -2.631963 0.334769 9 1 0 2.711011 2.371467 -0.798728 10 1 0 0.872123 3.132241 0.690633 11 7 0 2.540394 -1.876528 -0.221283 12 1 0 3.172761 -1.190424 -0.605606 13 1 0 2.124824 -2.442839 -0.947809 14 1 0 -0.543346 0.366764 -1.538694 15 1 0 1.782035 0.893687 -1.254593 16 1 0 -0.224534 -1.566989 1.764561 17 1 0 2.074872 -0.620640 1.420577 18 17 0 -2.445441 -0.213266 -0.237693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336158 0.000000 3 C 3.564584 3.549701 0.000000 4 C 3.510260 3.232052 1.338560 0.000000 5 C 2.484732 3.011941 3.506127 4.260811 0.000000 6 C 1.466759 2.471809 3.743089 4.184334 1.335100 7 H 1.095674 2.122022 4.034269 3.806300 3.377722 8 H 4.115013 3.492982 2.141856 1.076637 4.909551 9 H 3.475580 4.081560 4.210192 5.141660 1.081060 10 H 2.160334 3.361964 4.586334 5.040859 2.118106 11 N 4.516000 4.314978 1.421127 2.430884 3.781934 12 H 4.586046 4.515167 2.064446 3.244670 3.295408 13 H 4.848390 4.363817 2.069762 2.620291 4.268328 14 H 2.164498 1.086750 3.629841 3.490210 2.881057 15 H 2.793156 2.845930 3.051535 3.801619 1.079807 16 H 3.362208 3.278952 2.125112 1.077385 4.627027 17 H 3.452050 3.837681 1.096795 2.137152 3.216420 18 Cl 2.666366 1.727388 4.371072 3.517294 4.719913 6 7 8 9 10 6 C 0.000000 7 H 2.171714 0.000000 8 H 4.911237 4.484746 0.000000 9 H 2.125773 4.271716 5.824182 0.000000 10 H 1.095430 2.418608 5.847727 2.485655 0.000000 11 N 4.445921 5.190367 2.751384 4.290456 5.357469 12 H 4.201275 5.355325 3.650173 3.596885 5.065432 13 H 4.945046 5.589418 2.528622 4.852153 5.944348 14 H 2.813709 3.126461 3.570633 3.893228 3.823783 15 H 2.134612 3.805344 4.277681 1.804063 3.102091 16 H 4.237650 3.341023 1.791729 5.540697 4.943556 17 H 3.358465 3.791216 3.118198 3.779245 4.007934 18 Cl 4.061208 2.833908 3.454617 5.795223 4.802128 11 12 13 14 15 11 N 0.000000 12 H 1.009124 0.000000 13 H 1.010568 1.668478 0.000000 14 H 4.034524 4.135812 3.919458 0.000000 15 H 3.052364 2.588208 3.368089 2.401200 0.000000 16 H 3.418218 4.159460 3.693718 3.840903 4.381386 17 H 2.118884 2.373906 2.988672 4.072753 3.087957 18 Cl 5.255974 5.714402 5.134451 2.376342 4.486757 16 17 18 16 H 0.000000 17 H 2.510214 0.000000 18 Cl 3.282380 4.832085 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6169846 1.0596082 0.7094314 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2426992725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000153 -0.000405 -0.000236 Rot= 1.000000 0.000010 0.000017 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.509766323207E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.22D-02 Max=1.23D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.39D-03 Max=1.49D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.15D-04 Max=1.98D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.89D-05 Max=4.99D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.48D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.30D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.59D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 40 RMS=5.06D-08 Max=4.13D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.88D-09 Max=6.51D-08 NDo= 57 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 -0.000057044 -0.000089144 -0.000018623 2 6 -0.000078100 0.000327324 -0.000046612 3 6 0.000023122 -0.000112557 -0.000070517 4 6 0.000087750 -0.000249489 -0.000081913 5 6 -0.000041634 0.000068444 -0.000008653 6 6 -0.000112138 0.000134757 -0.000077446 7 1 0.000107343 -0.000073583 -0.000153658 8 1 0.000058645 0.000019027 0.000054807 9 1 -0.000028573 -0.000007378 -0.000014313 10 1 -0.000030217 -0.000042781 -0.000063333 11 7 0.000195398 -0.000198790 0.000229239 12 1 0.000002961 -0.000026655 0.000003771 13 1 0.000051032 0.000016461 0.000082881 14 1 -0.000107704 0.000101010 0.000155487 15 1 0.000007534 0.000061430 0.000059351 16 1 0.000010996 -0.000031228 -0.000054349 17 1 -0.000041852 -0.000051279 -0.000074138 18 17 -0.000047519 0.000154430 0.000078018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327324 RMS 0.000101870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 15 Maximum DWI gradient std dev = 0.225169175 at pt 366 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28280 NET REACTION COORDINATE UP TO THIS POINT = 9.90029 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448573 1.461961 0.327332 2 6 0 -0.975702 0.628449 -0.573990 3 6 0 1.643808 -1.392664 0.763408 4 6 0 0.417076 -1.894714 0.949974 5 6 0 1.797359 1.809331 -0.674840 6 6 0 0.795955 2.208270 0.112666 7 1 0 -0.935372 1.637136 1.293114 8 1 0 -0.029501 -2.660240 0.338595 9 1 0 2.705160 2.381454 -0.806108 10 1 0 0.858704 3.146903 0.673741 11 7 0 2.553074 -1.887245 -0.210490 12 1 0 3.181333 -1.200738 -0.600798 13 1 0 2.148157 -2.468303 -0.931481 14 1 0 -0.567960 0.401353 -1.555459 15 1 0 1.787026 0.890937 -1.242784 16 1 0 -0.229573 -1.574690 1.750133 17 1 0 2.062973 -0.610792 1.408442 18 17 0 -2.447230 -0.210558 -0.235554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336035 0.000000 3 C 3.566105 3.568664 0.000000 4 C 3.521974 3.260160 1.338556 0.000000 5 C 2.483793 3.015713 3.513532 4.273775 0.000000 6 C 1.466939 2.471053 3.756201 4.204654 1.334964 7 H 1.095625 2.122535 4.014031 3.797476 3.371990 8 H 4.143464 3.541692 2.141770 1.076683 4.933714 9 H 3.475081 4.083584 4.223010 5.157980 1.081045 10 H 2.160556 3.356262 4.607829 5.068455 2.118689 11 N 4.529494 4.348920 1.421216 2.430889 3.801499 12 H 4.596478 4.541760 2.064431 3.244628 3.313817 13 H 4.875920 4.413181 2.069787 2.620214 4.299660 14 H 2.164266 1.086787 3.672541 3.538278 2.890091 15 H 2.790921 2.854620 3.043050 3.800632 1.079868 16 H 3.360591 3.288172 2.125162 1.077415 4.630394 17 H 3.431177 3.833967 1.096855 2.137200 3.204311 18 Cl 2.666231 1.727386 4.374001 3.527904 4.721171 6 7 8 9 10 6 C 0.000000 7 H 2.171899 0.000000 8 H 4.943159 4.494347 0.000000 9 H 2.125842 4.267812 5.848709 0.000000 10 H 1.095342 2.425227 5.884228 2.487019 0.000000 11 N 4.468237 5.181828 2.751129 4.312734 5.384737 12 H 4.221421 5.346746 3.649940 3.619529 5.091270 13 H 4.978859 5.595678 2.528266 4.883248 5.980800 14 H 2.812091 3.126742 3.640155 3.898159 3.813495 15 H 2.134206 3.794607 4.290850 1.804244 3.102294 16 H 4.247799 3.320067 1.791895 5.549603 4.963507 17 H 3.351341 3.749208 3.118214 3.777588 4.013766 18 Cl 4.060816 2.834874 3.489413 5.795789 4.798808 11 12 13 14 15 11 N 0.000000 12 H 1.009128 0.000000 13 H 1.010650 1.668390 0.000000 14 H 4.097252 4.187513 4.000196 0.000000 15 H 3.061169 2.594483 3.392908 2.425576 0.000000 16 H 3.418312 4.159446 3.693670 3.866030 4.370760 17 H 2.119073 2.373986 2.988786 4.090349 3.059467 18 Cl 5.273987 5.726655 5.167137 2.376602 4.489624 16 17 18 16 H 0.000000 17 H 2.510303 0.000000 18 Cl 3.274418 4.817140 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6102905 1.0553805 0.7054289 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0184536044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000152 -0.000407 -0.000264 Rot= 1.000000 0.000018 0.000020 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.509181198557E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.22D-02 Max=1.21D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.39D-03 Max=1.48D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.15D-04 Max=1.87D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.90D-05 Max=5.03D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.59D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.29D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.60D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 40 RMS=5.05D-08 Max=4.16D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.84D-09 Max=6.53D-08 NDo= 57 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 -0.000059350 -0.000095314 -0.000025171 2 6 -0.000067613 0.000308599 -0.000028159 3 6 0.000019153 -0.000094006 -0.000099004 4 6 0.000070755 -0.000228203 -0.000096434 5 6 -0.000036389 0.000065102 -0.000012380 6 6 -0.000101621 0.000113350 -0.000062781 7 1 0.000101154 -0.000068469 -0.000155609 8 1 0.000067052 0.000038986 0.000070227 9 1 -0.000024869 -0.000005943 -0.000012456 10 1 -0.000025746 -0.000036774 -0.000052685 11 7 0.000173962 -0.000183919 0.000243892 12 1 -0.000000326 -0.000030596 0.000002870 13 1 0.000055600 0.000033973 0.000105281 14 1 -0.000102061 0.000092977 0.000158660 15 1 0.000006126 0.000052342 0.000047652 16 1 0.000015848 -0.000034961 -0.000069100 17 1 -0.000049404 -0.000068899 -0.000095706 18 17 -0.000042270 0.000141757 0.000080903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308599 RMS 0.000098873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000198 at pt 17 Maximum DWI gradient std dev = 0.247244553 at pt 364 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28278 NET REACTION COORDINATE UP TO THIS POINT = 10.18307 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447129 1.460609 0.329363 2 6 0 -0.985345 0.641860 -0.578721 3 6 0 1.643526 -1.395903 0.758748 4 6 0 0.420828 -1.908051 0.944338 5 6 0 1.795544 1.814401 -0.675652 6 6 0 0.791537 2.214868 0.107528 7 1 0 -0.918824 1.617445 1.305653 8 1 0 -0.011985 -2.689570 0.343283 9 1 0 2.699610 2.390916 -0.813205 10 1 0 0.846695 3.159473 0.659117 11 7 0 2.566232 -1.898014 -0.198651 12 1 0 3.190129 -1.211667 -0.596193 13 1 0 2.173337 -2.495903 -0.912631 14 1 0 -0.591938 0.434458 -1.570359 15 1 0 1.791129 0.889535 -1.233182 16 1 0 -0.236223 -1.580451 1.732935 17 1 0 2.048743 -0.597902 1.392988 18 17 0 -2.449018 -0.207930 -0.233246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335905 0.000000 3 C 3.565792 3.585006 0.000000 4 C 3.532621 3.286195 1.338555 0.000000 5 C 2.482904 3.019535 3.519470 4.286124 0.000000 6 C 1.467110 2.470345 3.766649 4.223285 1.334832 7 H 1.095552 2.122983 3.993120 3.788711 3.366327 8 H 4.172952 3.591092 2.141706 1.076739 4.958946 9 H 3.474608 4.085716 4.233952 5.173289 1.081030 10 H 2.160754 3.350670 4.625615 5.093379 2.119231 11 N 4.543071 4.382820 1.421307 2.430902 3.821454 12 H 4.607316 4.568419 2.064410 3.244567 3.332907 13 H 4.905443 4.464787 2.069832 2.620151 4.333313 14 H 2.164001 1.086798 3.711100 3.582841 2.899105 15 H 2.788812 2.863297 3.035260 3.800764 1.079924 16 H 3.355971 3.292962 2.125219 1.077461 4.631888 17 H 3.405604 3.824962 1.096935 2.137261 3.187881 18 Cl 2.666104 1.727378 4.375415 3.537391 4.722484 6 7 8 9 10 6 C 0.000000 7 H 2.172039 0.000000 8 H 4.975414 4.505429 0.000000 9 H 2.125908 4.263904 5.873802 0.000000 10 H 1.095249 2.431649 5.920168 2.488314 0.000000 11 N 4.489887 5.173683 2.750902 4.334787 5.410244 12 H 4.241416 5.338950 3.649705 3.642294 5.116088 13 H 5.014126 5.603737 2.527936 4.916080 6.017777 14 H 2.810546 3.126940 3.709168 3.903242 3.803410 15 H 2.133822 3.784096 4.306560 1.804401 3.102477 16 H 4.254725 3.297734 1.792083 5.556410 4.979224 17 H 3.338360 3.704300 3.118262 3.771465 4.012649 18 Cl 4.060453 2.835788 3.525628 5.796441 4.795564 11 12 13 14 15 11 N 0.000000 12 H 1.009137 0.000000 13 H 1.010745 1.668310 0.000000 14 H 4.158852 4.238250 4.082446 0.000000 15 H 3.072697 2.603461 3.421992 2.449447 0.000000 16 H 3.418424 4.159414 3.693650 3.885633 4.359913 17 H 2.119292 2.374092 2.988947 4.101267 3.029126 18 Cl 5.292477 5.739268 5.202168 2.376822 4.492566 16 17 18 16 H 0.000000 17 H 2.510385 0.000000 18 Cl 3.262843 4.798601 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045317 1.0513100 0.7015849 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8135542832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000154 -0.000417 -0.000294 Rot= 1.000000 0.000027 0.000024 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.508626960267E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.23D-02 Max=1.18D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.40D-03 Max=1.46D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.15D-04 Max=2.14D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.91D-05 Max=5.06D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.68D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.66D-06 Max=1.27D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.61D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 38 RMS=5.03D-08 Max=4.19D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.80D-09 Max=6.56D-08 NDo= 57 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 -0.000056376 -0.000091726 -0.000026881 2 6 -0.000059576 0.000278228 -0.000012339 3 6 0.000018343 -0.000080685 -0.000129805 4 6 0.000053784 -0.000212227 -0.000111049 5 6 -0.000032225 0.000065303 -0.000019739 6 6 -0.000090118 0.000093252 -0.000048260 7 1 0.000088627 -0.000059404 -0.000144312 8 1 0.000077302 0.000064204 0.000089048 9 1 -0.000020774 -0.000003289 -0.000010646 10 1 -0.000020835 -0.000026682 -0.000039573 11 7 0.000148574 -0.000167084 0.000260529 12 1 -0.000004606 -0.000035909 0.000002242 13 1 0.000060806 0.000057415 0.000132856 14 1 -0.000090276 0.000080553 0.000147768 15 1 0.000004814 0.000039730 0.000033480 16 1 0.000022902 -0.000041431 -0.000086658 17 1 -0.000057743 -0.000093064 -0.000121416 18 17 -0.000042623 0.000132814 0.000084756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278228 RMS 0.000096406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 27 Maximum DWI gradient std dev = 0.267925266 at pt 362 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28273 NET REACTION COORDINATE UP TO THIS POINT = 10.46580 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445689 1.459312 0.331294 2 6 0 -0.994389 0.654249 -0.582544 3 6 0 1.642271 -1.397912 0.752626 4 6 0 0.424025 -1.920796 0.937576 5 6 0 1.793577 1.819537 -0.677093 6 6 0 0.787717 2.220592 0.103197 7 1 0 -0.903339 1.599363 1.316681 8 1 0 0.006441 -2.719977 0.348987 9 1 0 2.694334 2.399879 -0.820053 10 1 0 0.836525 3.169753 0.647343 11 7 0 2.579832 -1.908701 -0.185700 12 1 0 3.199110 -1.223140 -0.591761 13 1 0 2.200436 -2.525497 -0.890992 14 1 0 -0.614343 0.464837 -1.582942 15 1 0 1.794009 0.889721 -1.226450 16 1 0 -0.244564 -1.584449 1.712762 17 1 0 2.031997 -0.582051 1.373891 18 17 0 -2.450821 -0.205316 -0.230777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335776 0.000000 3 C 3.563821 3.598058 0.000000 4 C 3.542472 3.309610 1.338558 0.000000 5 C 2.482120 3.023176 3.524056 4.298013 0.000000 6 C 1.467265 2.469731 3.774334 4.240231 1.334712 7 H 1.095466 2.123342 3.972649 3.781155 3.361097 8 H 4.203711 3.640715 2.141663 1.076803 4.985366 9 H 3.474192 4.087825 4.243038 5.187658 1.081016 10 H 2.160918 3.345539 4.639383 5.115474 2.119709 11 N 4.556816 4.416023 1.421402 2.430926 3.841799 12 H 4.618672 4.594574 2.064382 3.244486 3.352713 13 H 4.937070 4.518056 2.069898 2.620106 4.369280 14 H 2.163729 1.086788 3.743930 3.622494 2.907551 15 H 2.786978 2.871450 3.028702 3.802483 1.079976 16 H 3.348639 3.292786 2.125277 1.077522 4.631689 17 H 3.375366 3.809867 1.097035 2.137331 3.167176 18 Cl 2.665983 1.727364 4.375245 3.545795 4.723785 6 7 8 9 10 6 C 0.000000 7 H 2.172128 0.000000 8 H 5.007996 4.518940 0.000000 9 H 2.125964 4.260247 5.899520 0.000000 10 H 1.095163 2.437471 5.955415 2.489460 0.000000 11 N 4.510677 5.166831 2.750710 4.356532 5.433578 12 H 4.261112 5.332800 3.649474 3.665130 5.139522 13 H 5.050698 5.614419 2.527644 4.950585 6.054965 14 H 2.809184 3.127056 3.776341 3.908162 3.794174 15 H 2.133496 3.774492 4.325196 1.804527 3.102647 16 H 4.258479 3.275290 1.792292 5.561217 4.990621 17 H 3.319292 3.657600 3.118338 3.760848 4.004129 18 Cl 4.060135 2.836581 3.563394 5.797147 4.792581 11 12 13 14 15 11 N 0.000000 12 H 1.009150 0.000000 13 H 1.010849 1.668240 0.000000 14 H 4.217668 4.286505 4.164597 0.000000 15 H 3.087369 2.615592 3.455638 2.471391 0.000000 16 H 3.418554 4.159358 3.693661 3.898458 4.349284 17 H 2.119540 2.374223 2.989155 4.103894 2.997420 18 Cl 5.311406 5.752217 5.239591 2.376995 4.495448 16 17 18 16 H 0.000000 17 H 2.510451 0.000000 18 Cl 3.247603 4.776248 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5996692 1.0474494 0.6979159 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6293161022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000157 -0.000433 -0.000324 Rot= 1.000000 0.000038 0.000030 -0.000069 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.508098747195E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.23D-02 Max=1.17D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.40D-03 Max=1.44D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.16D-04 Max=2.32D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.91D-05 Max=5.09D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.75D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.26D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.62D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.02D-08 Max=4.21D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.77D-09 Max=6.58D-08 NDo= 57 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 -0.000047972 -0.000080207 -0.000023341 2 6 -0.000054721 0.000240145 -0.000001041 3 6 0.000020765 -0.000072368 -0.000162636 4 6 0.000036399 -0.000201060 -0.000126151 5 6 -0.000030106 0.000066910 -0.000028386 6 6 -0.000076813 0.000075325 -0.000035861 7 1 0.000072102 -0.000048132 -0.000121707 8 1 0.000088749 0.000094698 0.000110498 9 1 -0.000016713 -0.000000175 -0.000009076 10 1 -0.000015971 -0.000015399 -0.000026492 11 7 0.000119226 -0.000148169 0.000278889 12 1 -0.000009662 -0.000042460 0.000002044 13 1 0.000066081 0.000086957 0.000164770 14 1 -0.000074548 0.000065975 0.000125088 15 1 0.000003513 0.000026586 0.000019638 16 1 0.000032213 -0.000050669 -0.000106592 17 1 -0.000066231 -0.000123760 -0.000150402 18 17 -0.000046312 0.000125802 0.000090759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278889 RMS 0.000095917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000242 at pt 31 Maximum DWI gradient std dev = 0.294880346 at pt 360 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28267 NET REACTION COORDINATE UP TO THIS POINT = 10.74847 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444331 1.458212 0.333131 2 6 0 -1.002533 0.665278 -0.585374 3 6 0 1.639983 -1.398760 0.745001 4 6 0 0.426605 -1.932946 0.929685 5 6 0 1.791410 1.824702 -0.679238 6 6 0 0.784545 2.225440 0.099747 7 1 0 -0.889501 1.583577 1.326087 8 1 0 0.025642 -2.751165 0.355765 9 1 0 2.689336 2.408287 -0.826668 10 1 0 0.828459 3.177739 0.638663 11 7 0 2.593718 -1.919083 -0.171677 12 1 0 3.208199 -1.235000 -0.587440 13 1 0 2.229265 -2.556596 -0.866504 14 1 0 -0.634415 0.491559 -1.593030 15 1 0 1.795497 0.891462 -1.222847 16 1 0 -0.254585 -1.586911 1.689590 17 1 0 2.012747 -0.563607 1.351055 18 17 0 -2.452611 -0.202703 -0.228150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335658 0.000000 3 C 3.560377 3.607359 0.000000 4 C 3.551669 3.329956 1.338562 0.000000 5 C 2.481480 3.026415 3.527335 4.309436 0.000000 6 C 1.467393 2.469239 3.779280 4.255478 1.334611 7 H 1.095379 2.123613 3.953515 3.775606 3.356598 8 H 4.235591 3.689847 2.141635 1.076865 5.012756 9 H 3.473852 4.089768 4.250281 5.201060 1.081008 10 H 2.161046 3.341146 4.649109 5.134713 2.120105 11 N 4.570633 4.447818 1.421494 2.430960 3.862285 12 H 4.630530 4.619667 2.064344 3.244389 3.373054 13 H 4.970505 4.572092 2.069972 2.620080 4.407103 14 H 2.163480 1.086766 3.769958 3.656238 2.914947 15 H 2.785516 2.878629 3.023529 3.805856 1.080029 16 H 3.338975 3.287437 2.125333 1.077598 4.629962 17 H 3.340831 3.788381 1.097149 2.137402 3.142467 18 Cl 2.665870 1.727347 4.373430 3.553056 4.724994 6 7 8 9 10 6 C 0.000000 7 H 2.172171 0.000000 8 H 5.040643 4.535306 0.000000 9 H 2.126007 4.257062 5.925653 0.000000 10 H 1.095094 2.442394 5.989695 2.490404 0.000000 11 N 4.530326 5.161854 2.750558 4.377703 5.454391 12 H 4.280300 5.328893 3.649255 3.687816 5.161274 13 H 5.088097 5.628072 2.527401 4.986312 6.091829 14 H 2.808075 3.127110 3.840408 3.912605 3.786293 15 H 2.133255 3.766338 4.346623 1.804622 3.102811 16 H 4.259274 3.253805 1.792513 5.564156 4.997931 17 H 3.294395 3.610272 3.118429 3.745985 3.988446 18 Cl 4.059874 2.837211 3.602408 5.797854 4.790008 11 12 13 14 15 11 N 0.000000 12 H 1.009166 0.000000 13 H 1.010956 1.668174 0.000000 14 H 4.272269 4.331039 4.244968 0.000000 15 H 3.105041 2.630838 3.493457 2.490268 0.000000 16 H 3.418697 4.159277 3.693700 3.903832 4.339062 17 H 2.119802 2.374371 2.989390 4.097375 2.964691 18 Cl 5.330533 5.765370 5.279040 2.377127 4.498115 16 17 18 16 H 0.000000 17 H 2.510488 0.000000 18 Cl 3.228788 4.750111 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5956819 1.0438807 0.6944613 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4678815606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000158 -0.000448 -0.000353 Rot= 1.000000 0.000050 0.000036 -0.000067 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.507588068382E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.23D-02 Max=1.18D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.41D-03 Max=1.43D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.16D-04 Max=2.43D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.92D-05 Max=5.12D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.80D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.25D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.63D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=5.01D-08 Max=4.23D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=6.59D-08 NDo= 57 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 -0.000035873 -0.000064160 -0.000015859 2 6 -0.000052498 0.000200072 0.000005634 3 6 0.000026015 -0.000068618 -0.000195591 4 6 0.000018695 -0.000193835 -0.000141489 5 6 -0.000030692 0.000068615 -0.000036520 6 6 -0.000061835 0.000060319 -0.000026771 7 1 0.000054844 -0.000036759 -0.000093208 8 1 0.000099512 0.000127893 0.000131827 9 1 -0.000013145 0.000002642 -0.000007899 10 1 -0.000011546 -0.000005959 -0.000015646 11 7 0.000087843 -0.000128069 0.000298030 12 1 -0.000014818 -0.000049484 0.000002473 13 1 0.000070205 0.000120188 0.000197452 14 1 -0.000057968 0.000051703 0.000096390 15 1 0.000002097 0.000015935 0.000008401 16 1 0.000043115 -0.000061823 -0.000126978 17 1 -0.000073454 -0.000158168 -0.000179284 18 17 -0.000050495 0.000119509 0.000099040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298030 RMS 0.000098431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000290 at pt 33 Maximum DWI gradient std dev = 0.331746046 at pt 356 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28267 NET REACTION COORDINATE UP TO THIS POINT = 11.03114 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443086 1.457386 0.334892 2 6 0 -1.009606 0.674800 -0.587246 3 6 0 1.636685 -1.398621 0.735964 4 6 0 0.428521 -1.944473 0.920743 5 6 0 1.789048 1.829826 -0.682062 6 6 0 0.782023 2.229475 0.097140 7 1 0 -0.877569 1.570389 1.333967 8 1 0 0.045320 -2.782587 0.363547 9 1 0 2.684624 2.416093 -0.833083 10 1 0 0.822521 3.183633 0.632927 11 7 0 2.607652 -1.928918 -0.156721 12 1 0 3.217315 -1.247047 -0.583113 13 1 0 2.259397 -2.588428 -0.839358 14 1 0 -0.651773 0.514250 -1.600753 15 1 0 1.795613 0.894540 -1.222227 16 1 0 -0.266140 -1.588168 1.663636 17 1 0 1.991271 -0.543279 1.324737 18 17 0 -2.454327 -0.200121 -0.225365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335561 0.000000 3 C 3.555711 3.612868 0.000000 4 C 3.560276 3.347064 1.338565 0.000000 5 C 2.480994 3.029115 3.529430 4.320341 0.000000 6 C 1.467495 2.468873 3.781748 4.269090 1.334532 7 H 1.095306 2.123810 3.936254 3.772384 3.352988 8 H 4.268107 3.737700 2.141612 1.076916 5.040658 9 H 3.473594 4.091439 4.255835 5.213487 1.081006 10 H 2.161138 3.337627 4.655162 5.151266 2.120416 11 N 4.584293 4.477640 1.421577 2.431005 3.882557 12 H 4.642761 4.643315 2.064299 3.244280 3.393653 13 H 5.005087 4.625862 2.070037 2.620065 4.446002 14 H 2.163279 1.086747 3.788979 3.683789 2.921017 15 H 2.784455 2.884569 3.019662 3.810677 1.080083 16 H 3.327502 3.277230 2.125381 1.077681 4.626962 17 H 3.302809 3.760938 1.097267 2.137461 3.114444 18 Cl 2.665765 1.727328 4.370003 3.559093 4.726043 6 7 8 9 10 6 C 0.000000 7 H 2.172183 0.000000 8 H 5.072915 4.554321 0.000000 9 H 2.126037 4.254473 5.951817 0.000000 10 H 1.095046 2.446287 6.022656 2.491130 0.000000 11 N 4.548583 5.158882 2.750451 4.398013 5.472515 12 H 4.298790 5.327402 3.649055 3.710100 5.181189 13 H 5.125608 5.644436 2.527215 5.022558 6.127718 14 H 2.807242 3.127138 3.900455 3.916359 3.780010 15 H 2.133107 3.759893 4.370294 1.804688 3.102975 16 H 4.257576 3.234039 1.792729 5.565494 5.001762 17 H 3.264573 3.563414 3.118511 3.727574 3.966667 18 Cl 4.059668 2.837672 3.642002 5.798509 4.787921 11 12 13 14 15 11 N 0.000000 12 H 1.009181 0.000000 13 H 1.011053 1.668104 0.000000 14 H 4.321823 4.371224 4.322181 0.000000 15 H 3.125161 2.648792 3.534509 2.505513 0.000000 16 H 3.418844 4.159171 3.693757 3.901937 4.329304 17 H 2.120057 2.374524 2.989621 4.081977 2.931319 18 Cl 5.349494 5.778542 5.319792 2.377229 4.500445 16 17 18 16 H 0.000000 17 H 2.510488 0.000000 18 Cl 3.206736 4.720583 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5925067 1.0406807 0.6912588 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3304037247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000156 -0.000459 -0.000379 Rot= 1.000000 0.000062 0.000043 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.507084940928E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.24D-02 Max=1.18D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.41D-03 Max=1.43D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.17D-04 Max=2.51D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.93D-05 Max=5.14D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.84D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.24D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.64D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=5.00D-08 Max=4.25D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.72D-09 Max=6.60D-08 NDo= 57 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 -0.000023023 -0.000047536 -0.000006947 2 6 -0.000051288 0.000163500 0.000009182 3 6 0.000032857 -0.000068418 -0.000225764 4 6 0.000001329 -0.000189487 -0.000156267 5 6 -0.000033775 0.000070089 -0.000043560 6 6 -0.000046454 0.000048510 -0.000020872 7 1 0.000039844 -0.000027006 -0.000065608 8 1 0.000107149 0.000159135 0.000149172 9 1 -0.000010379 0.000004722 -0.000007170 10 1 -0.000007790 -0.000000096 -0.000008063 11 7 0.000057782 -0.000108422 0.000316668 12 1 -0.000019157 -0.000055710 0.000003629 13 1 0.000071877 0.000152631 0.000225681 14 1 -0.000043380 0.000039648 0.000068694 15 1 0.000000542 0.000009373 0.000000659 16 1 0.000054322 -0.000073303 -0.000144913 17 1 -0.000077613 -0.000191215 -0.000203271 18 17 -0.000052843 0.000113585 0.000108749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316668 RMS 0.000103234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000343 at pt 33 Maximum DWI gradient std dev = 0.370969242 at pt 352 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28271 NET REACTION COORDINATE UP TO THIS POINT = 11.31385 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441939 1.456841 0.336598 2 6 0 -1.015611 0.682894 -0.588297 3 6 0 1.632499 -1.397783 0.725745 4 6 0 0.429777 -1.955403 0.910891 5 6 0 1.786520 1.834879 -0.685498 6 6 0 0.780095 2.232822 0.095252 7 1 0 -0.867449 1.559661 1.340567 8 1 0 0.065113 -2.813634 0.372126 9 1 0 2.680171 2.423346 -0.839368 10 1 0 0.818510 3.187775 0.629715 11 7 0 2.621409 -1.938033 -0.141006 12 1 0 3.226415 -1.259095 -0.578595 13 1 0 2.290304 -2.620155 -0.809934 14 1 0 -0.666490 0.533158 -1.606477 15 1 0 1.794511 0.898700 -1.224202 16 1 0 -0.278953 -1.588669 1.635316 17 1 0 1.968065 -0.522008 1.295525 18 17 0 -2.455910 -0.197608 -0.222431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335486 0.000000 3 C 3.550156 3.615026 0.000000 4 C 3.568349 3.361149 1.338567 0.000000 5 C 2.480650 3.031247 3.530642 4.330757 0.000000 6 C 1.467570 2.468618 3.782248 4.281264 1.334474 7 H 1.095255 2.123956 3.920997 3.771351 3.350259 8 H 4.300619 3.783661 2.141584 1.076944 5.068578 9 H 3.473414 4.092800 4.260073 5.225048 1.081009 10 H 2.161199 3.334963 4.658234 5.165506 2.120650 11 N 4.597540 4.505246 1.421643 2.431057 3.902355 12 H 4.655181 4.665426 2.064245 3.244164 3.414294 13 H 5.039999 4.678497 2.070075 2.620056 4.485154 14 H 2.163136 1.086738 3.801729 3.705655 2.925738 15 H 2.783761 2.889244 3.017014 3.816678 1.080137 16 H 3.314870 3.262992 2.125419 1.077767 4.623099 17 H 3.262439 3.728659 1.097376 2.137497 3.084207 18 Cl 2.665670 1.727311 4.365152 3.563910 4.726907 6 7 8 9 10 6 C 0.000000 7 H 2.172178 0.000000 8 H 5.104368 4.575288 0.000000 9 H 2.126053 4.252491 5.977642 0.000000 10 H 1.095017 2.449189 6.053996 2.491654 0.000000 11 N 4.565334 5.157620 2.750387 4.417328 5.488020 12 H 4.316484 5.328066 3.648875 3.731857 5.199296 13 H 5.162506 5.662766 2.527087 5.058632 6.162046 14 H 2.806662 3.127166 3.956151 3.919364 3.775285 15 H 2.133044 3.755121 4.395509 1.804726 3.103135 16 H 4.254077 3.216393 1.792922 5.565675 5.003007 17 H 3.231256 3.517885 3.118564 3.706747 3.940466 18 Cl 4.059512 2.837986 3.681393 5.799081 4.786314 11 12 13 14 15 11 N 0.000000 12 H 1.009194 0.000000 13 H 1.011131 1.668024 0.000000 14 H 4.366310 4.407201 4.395508 0.000000 15 H 3.147082 2.668940 3.577676 2.517197 0.000000 16 H 3.418987 4.159042 3.693818 3.893784 4.320081 17 H 2.120284 2.374673 2.989819 4.059049 2.897854 18 Cl 5.367949 5.791582 5.361011 2.377315 4.502390 16 17 18 16 H 0.000000 17 H 2.510441 0.000000 18 Cl 3.182046 4.688388 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5900075 1.0378820 0.6883176 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2155412886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000150 -0.000462 -0.000400 Rot= 1.000000 0.000070 0.000049 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.506581083470E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.24D-02 Max=1.19D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.42D-03 Max=1.44D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.18D-04 Max=2.57D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.93D-05 Max=5.17D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.87D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.23D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.64D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=5.00D-08 Max=4.27D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.71D-09 Max=6.61D-08 NDo= 57 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 -0.000012001 -0.000033422 0.000001035 2 6 -0.000049533 0.000133919 0.000011445 3 6 0.000039948 -0.000070837 -0.000250419 4 6 -0.000014536 -0.000187002 -0.000169454 5 6 -0.000038559 0.000071758 -0.000049878 6 6 -0.000032191 0.000039687 -0.000017359 7 1 0.000028690 -0.000019703 -0.000043782 8 1 0.000109918 0.000183792 0.000159439 9 1 -0.000008509 0.000006024 -0.000006847 10 1 -0.000004739 0.000002274 -0.000003478 11 7 0.000032014 -0.000090649 0.000333651 12 1 -0.000021943 -0.000059957 0.000005422 13 1 0.000070389 0.000179785 0.000245129 14 1 -0.000032329 0.000030565 0.000046949 15 1 -0.000001065 0.000006687 -0.000004041 16 1 0.000064485 -0.000083443 -0.000157880 17 1 -0.000077609 -0.000217825 -0.000218478 18 17 -0.000052429 0.000108348 0.000118547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333651 RMS 0.000108330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.401268859 at pt 261 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28278 NET REACTION COORDINATE UP TO THIS POINT = 11.59662 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440845 1.456537 0.338268 2 6 0 -1.020686 0.689798 -0.588707 3 6 0 1.627621 -1.396601 0.714655 4 6 0 0.430436 -1.965852 0.900288 5 6 0 1.783841 1.839912 -0.689500 6 6 0 0.778668 2.235639 0.093914 7 1 0 -0.858803 1.550965 1.346193 8 1 0 0.084714 -2.843828 0.381204 9 1 0 2.675904 2.430202 -0.845644 10 1 0 0.816109 3.190537 0.628516 11 7 0 2.634841 -1.946358 -0.124679 12 1 0 3.235519 -1.271006 -0.573654 13 1 0 2.321524 -2.651066 -0.778677 14 1 0 -0.678975 0.548940 -1.610665 15 1 0 1.792386 0.903762 -1.228348 16 1 0 -0.292687 -1.588939 1.605124 17 1 0 1.943711 -0.500761 1.264201 18 17 0 -2.457332 -0.195179 -0.219362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335435 0.000000 3 C 3.544096 3.614602 0.000000 4 C 3.575995 3.372734 1.338566 0.000000 5 C 2.480425 3.032869 3.531441 4.340849 0.000000 6 C 1.467624 2.468455 3.781430 4.292322 1.334432 7 H 1.095226 2.124065 3.907595 3.772131 3.348299 8 H 4.332574 3.827422 2.141546 1.076947 5.096161 9 H 3.473298 4.093874 4.263549 5.236000 1.081018 10 H 2.161235 3.333038 4.659165 5.177929 2.120816 11 N 4.610190 4.530730 1.421691 2.431119 3.921615 12 H 4.667627 4.686178 2.064183 3.244042 3.434909 13 H 5.074510 4.729465 2.070079 2.620049 4.523930 14 H 2.163048 1.086741 3.809544 3.722882 2.929269 15 H 2.783373 2.892801 3.015639 3.823700 1.080189 16 H 3.301787 3.245847 2.125444 1.077851 4.618905 17 H 3.220943 3.693014 1.097472 2.137505 3.053073 18 Cl 2.665584 1.727296 4.359202 3.567646 4.727597 6 7 8 9 10 6 C 0.000000 7 H 2.172163 0.000000 8 H 5.134696 4.597351 0.000000 9 H 2.126060 4.251043 6.002900 0.000000 10 H 1.095003 2.451242 6.083558 2.492007 0.000000 11 N 4.580640 5.157546 2.750366 4.435735 5.501162 12 H 4.333396 5.330367 3.648711 3.753143 5.215758 13 H 5.198241 5.682132 2.527014 5.094051 6.194417 14 H 2.806291 3.127204 4.007697 3.921686 3.771902 15 H 2.133049 3.751792 4.421678 1.804740 3.103290 16 H 4.249583 3.201020 1.793086 5.565275 5.002658 17 H 3.196058 3.474247 3.118577 3.684846 3.911683 18 Cl 4.059398 2.838182 3.719949 5.799566 4.785122 11 12 13 14 15 11 N 0.000000 12 H 1.009204 0.000000 13 H 1.011185 1.667929 0.000000 14 H 4.406363 4.439691 4.464889 0.000000 15 H 3.170331 2.690887 3.622015 2.525805 0.000000 16 H 3.419120 4.158893 3.693876 3.880855 4.311572 17 H 2.120471 2.374817 2.989968 4.030535 2.865028 18 Cl 5.385704 5.804436 5.402007 2.377391 4.503979 16 17 18 16 H 0.000000 17 H 2.510346 0.000000 18 Cl 3.155472 4.654409 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5879889 1.0354566 0.6856103 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1193315984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000142 -0.000459 -0.000414 Rot= 1.000000 0.000075 0.000055 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.506072174813E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.25D-02 Max=1.21D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.43D-03 Max=1.45D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.19D-04 Max=2.62D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.93D-05 Max=5.18D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.88D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.22D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.92D-07 Max=2.65D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=4.99D-08 Max=4.29D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.70D-09 Max=6.61D-08 NDo= 57 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 -0.000003693 -0.000022942 0.000006935 2 6 -0.000046818 0.000112079 0.000013415 3 6 0.000046592 -0.000075536 -0.000267806 4 6 -0.000027587 -0.000185750 -0.000180135 5 6 -0.000044335 0.000074231 -0.000056056 6 6 -0.000019891 0.000033292 -0.000015557 7 1 0.000021300 -0.000014734 -0.000028891 8 1 0.000107594 0.000199428 0.000161722 9 1 -0.000007430 0.000006802 -0.000006847 10 1 -0.000002301 0.000002249 -0.000001012 11 7 0.000011636 -0.000075372 0.000348180 12 1 -0.000022946 -0.000061636 0.000007611 13 1 0.000065919 0.000199243 0.000254278 14 1 -0.000024793 0.000024282 0.000032218 15 1 -0.000002637 0.000006672 -0.000006695 16 1 0.000072807 -0.000091256 -0.000164831 17 1 -0.000073502 -0.000235344 -0.000223708 18 17 -0.000049917 0.000104290 0.000127178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348180 RMS 0.000112052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000416 at pt 33 Maximum DWI gradient std dev = 0.417881196 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28283 NET REACTION COORDINATE UP TO THIS POINT = 11.87945 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439752 1.456412 0.339910 2 6 0 -1.025036 0.695818 -0.588656 3 6 0 1.622280 -1.395442 0.703030 4 6 0 0.430614 -1.976019 0.889075 5 6 0 1.780999 1.845029 -0.694063 6 6 0 0.777636 2.238085 0.092960 7 1 0 -0.851206 1.543764 1.351133 8 1 0 0.103922 -2.872900 0.390432 9 1 0 2.671712 2.436884 -0.852069 10 1 0 0.814987 3.192248 0.628874 11 7 0 2.647900 -1.953912 -0.107838 12 1 0 3.244704 -1.282678 -0.568030 13 1 0 2.352736 -2.680655 -0.746025 14 1 0 -0.689780 0.562413 -1.613761 15 1 0 1.789400 0.909645 -1.234338 16 1 0 -0.306993 -1.589527 1.573542 17 1 0 1.918768 -0.480384 1.231598 18 17 0 -2.458598 -0.192817 -0.216182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 C 3.537923 3.612493 0.000000 4 C 3.583392 3.382502 1.338563 0.000000 5 C 2.480294 3.034077 3.532381 4.350893 0.000000 6 C 1.467662 2.468362 3.779964 4.302662 1.334404 7 H 1.095215 2.124149 3.895780 3.774312 3.346952 8 H 4.363608 3.868968 2.141498 1.076925 5.123239 9 H 3.473233 4.094708 4.266891 5.246695 1.081031 10 H 2.161249 3.331699 4.658768 5.189068 2.120929 11 N 4.622162 4.554417 1.421721 2.431189 3.940449 12 H 4.679977 4.705906 2.064114 3.243914 3.455557 13 H 5.108088 4.778564 2.070048 2.620041 4.561951 14 H 2.163002 1.086754 3.813966 3.736724 2.931842 15 H 2.783223 2.895458 3.015750 3.831741 1.080237 16 H 3.288953 3.226994 2.125454 1.077931 4.614966 17 H 3.179449 3.655510 1.097552 2.137487 3.022366 18 Cl 2.665508 1.727284 4.352565 3.570567 4.728147 6 7 8 9 10 6 C 0.000000 7 H 2.172143 0.000000 8 H 5.163774 4.619755 0.000000 9 H 2.126058 4.250025 6.027534 0.000000 10 H 1.095000 2.452622 6.111341 2.492227 0.000000 11 N 4.594677 5.158108 2.750388 4.453486 5.512284 12 H 4.349610 5.333708 3.648558 3.774140 5.230781 13 H 5.232479 5.701669 2.526987 5.128566 6.224629 14 H 2.806080 3.127252 4.055629 3.923448 3.769585 15 H 2.133106 3.749609 4.448411 1.804733 3.103436 16 H 4.244898 3.187969 1.793222 5.564912 5.001660 17 H 3.160499 3.432815 3.118552 3.663201 3.881988 18 Cl 4.059319 2.838292 3.757304 5.799979 4.784260 11 12 13 14 15 11 N 0.000000 12 H 1.009212 0.000000 13 H 1.011216 1.667821 0.000000 14 H 4.442950 4.469685 4.530712 0.000000 15 H 3.194681 2.714435 3.666885 2.531969 0.000000 16 H 3.419240 4.158730 3.693929 3.864747 4.304057 17 H 2.120615 2.374962 2.990069 3.998502 2.833683 18 Cl 5.402732 5.817152 5.442335 2.377460 4.505281 16 17 18 16 H 0.000000 17 H 2.510206 0.000000 18 Cl 3.127829 4.619534 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862341 1.0333258 0.6830819 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0360794105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000135 -0.000454 -0.000424 Rot= 1.000000 0.000075 0.000060 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.505558305331E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.25D-02 Max=1.23D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.44D-03 Max=1.47D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.20D-04 Max=2.66D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.94D-05 Max=5.20D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.89D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.21D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.65D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 35 RMS=4.99D-08 Max=4.30D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.70D-09 Max=6.61D-08 NDo= 57 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 0.000002153 -0.000015863 0.000010636 2 6 -0.000043591 0.000097109 0.000015174 3 6 0.000052866 -0.000082664 -0.000277024 4 6 -0.000036644 -0.000185398 -0.000187591 5 6 -0.000050811 0.000077828 -0.000062306 6 6 -0.000009567 0.000028709 -0.000015206 7 1 0.000016796 -0.000011578 -0.000019778 8 1 0.000101090 0.000205814 0.000156895 9 1 -0.000006966 0.000007316 -0.000007073 10 1 -0.000000337 0.000000922 0.000000138 11 7 -0.000003887 -0.000062478 0.000359557 12 1 -0.000022340 -0.000060703 0.000009911 13 1 0.000059182 0.000210625 0.000253882 14 1 -0.000019994 0.000020194 0.000023262 15 1 -0.000004140 0.000008180 -0.000008125 16 1 0.000079067 -0.000096456 -0.000165992 17 1 -0.000066153 -0.000243532 -0.000219943 18 17 -0.000046725 0.000101976 0.000133583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359557 RMS 0.000113686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000422 at pt 33 Maximum DWI gradient std dev = 0.422267704 at pt 259 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28286 NET REACTION COORDINATE UP TO THIS POINT = 12.16232 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438619 1.456411 0.341529 2 6 0 -1.028876 0.701257 -0.588297 3 6 0 1.616711 -1.394639 0.691198 4 6 0 0.430464 -1.986158 0.877374 5 6 0 1.777956 1.850356 -0.699219 6 6 0 0.776900 2.240298 0.092247 7 1 0 -0.844256 1.537551 1.355618 8 1 0 0.122645 -2.900771 0.399449 9 1 0 2.667466 2.443620 -0.858813 10 1 0 0.814860 3.193164 0.630428 11 7 0 2.660611 -1.960763 -0.090539 12 1 0 3.254078 -1.294024 -0.561468 13 1 0 2.383748 -2.708583 -0.712388 14 1 0 -0.699456 0.574356 -1.616137 15 1 0 1.785653 0.916338 -1.241951 16 1 0 -0.321536 -1.590967 1.541012 17 1 0 1.893721 -0.461553 1.198524 18 17 0 -2.459749 -0.190468 -0.212918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335379 0.000000 3 C 3.532016 3.609573 0.000000 4 C 3.590783 3.391175 1.338558 0.000000 5 C 2.480233 3.034970 3.534014 4.361218 0.000000 6 C 1.467688 2.468322 3.778464 4.312699 1.334386 7 H 1.095217 2.124212 3.885300 3.777586 3.346072 8 H 4.393564 3.908484 2.141444 1.076885 5.149790 9 H 3.473208 4.095358 4.270697 5.257514 1.081046 10 H 2.161245 3.330803 4.657745 5.199434 2.121001 11 N 4.633464 4.576726 1.421737 2.431266 3.959065 12 H 4.692154 4.724993 2.064042 3.243781 3.476354 13 H 5.140397 4.825807 2.069988 2.620031 4.599031 14 H 2.162987 1.086773 3.816460 3.748406 2.933681 15 H 2.783250 2.897430 3.017651 3.840906 1.080282 16 H 3.277039 3.207581 2.125448 1.078005 4.611855 17 H 3.138923 3.617517 1.097618 2.137447 2.993285 18 Cl 2.665443 1.727275 4.345685 3.573034 4.728594 6 7 8 9 10 6 C 0.000000 7 H 2.172120 0.000000 8 H 5.191629 4.641967 0.000000 9 H 2.126052 4.249336 6.051599 0.000000 10 H 1.095003 2.453491 6.137471 2.492349 0.000000 11 N 4.607677 5.158843 2.750449 4.470892 5.521734 12 H 4.365224 5.337545 3.648407 3.795063 5.244545 13 H 5.265057 5.720693 2.526995 5.162086 6.252614 14 H 2.805987 3.127305 4.100603 3.924774 3.768070 15 H 2.133199 3.748293 4.475501 1.804710 3.103575 16 H 4.240763 3.177300 1.793334 5.565176 5.000847 17 H 3.125881 3.393761 3.118496 3.642986 3.852743 18 Cl 4.059267 2.838340 3.793349 5.800339 4.783645 11 12 13 14 15 11 N 0.000000 12 H 1.009217 0.000000 13 H 1.011229 1.667702 0.000000 14 H 4.477089 4.498178 4.593539 0.000000 15 H 3.220094 2.739530 3.711901 2.536284 0.000000 16 H 3.419343 4.158559 3.693974 3.846952 4.297873 17 H 2.120716 2.375111 2.990127 3.964844 2.804671 18 Cl 5.419133 5.829850 5.481774 2.377522 4.506370 16 17 18 16 H 0.000000 17 H 2.510028 0.000000 18 Cl 3.099939 4.584578 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5845380 1.0313786 0.6806636 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9594179413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000131 -0.000450 -0.000429 Rot= 1.000000 0.000072 0.000063 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.505043072447E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.25D-02 Max=1.24D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.44D-03 Max=1.49D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.20D-04 Max=2.70D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.94D-05 Max=5.21D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.36D-06 Max=5.89D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.21D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.66D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=4.98D-08 Max=4.31D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.70D-09 Max=6.61D-08 NDo= 57 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 0.000006120 -0.000011421 0.000012428 2 6 -0.000040521 0.000087618 0.000016523 3 6 0.000059091 -0.000092249 -0.000277747 4 6 -0.000040781 -0.000185710 -0.000191303 5 6 -0.000057911 0.000082363 -0.000068327 6 6 -0.000000855 0.000025383 -0.000016268 7 1 0.000014221 -0.000009683 -0.000014674 8 1 0.000091753 0.000203954 0.000146647 9 1 -0.000006951 0.000007723 -0.000007423 10 1 0.000001277 -0.000001002 0.000000457 11 7 -0.000015614 -0.000051577 0.000366922 12 1 -0.000020480 -0.000057422 0.000012068 13 1 0.000051049 0.000214588 0.000245665 14 1 -0.000017087 0.000017665 0.000018236 15 1 -0.000005577 0.000010431 -0.000008783 16 1 0.000083323 -0.000099124 -0.000162222 17 1 -0.000056704 -0.000243453 -0.000209105 18 17 -0.000044353 0.000101913 0.000136905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366922 RMS 0.000113175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000409 at pt 31 Maximum DWI gradient std dev = 0.418023478 at pt 259 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28288 NET REACTION COORDINATE UP TO THIS POINT = 12.44520 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437425 1.456493 0.343123 2 6 0 -1.032409 0.706382 -0.587754 3 6 0 1.611139 -1.394477 0.679461 4 6 0 0.430163 -1.996542 0.865302 5 6 0 1.774664 1.856000 -0.705005 6 6 0 0.776371 2.242384 0.091659 7 1 0 -0.837628 1.531908 1.359821 8 1 0 0.140892 -2.927505 0.407926 9 1 0 2.663046 2.450597 -0.866025 10 1 0 0.815500 3.193479 0.632896 11 7 0 2.673037 -1.966989 -0.072833 12 1 0 3.263747 -1.304946 -0.553757 13 1 0 2.414456 -2.734643 -0.678162 14 1 0 -0.708486 0.585436 -1.618079 15 1 0 1.781198 0.923846 -1.251031 16 1 0 -0.335999 -1.593749 1.507946 17 1 0 1.868978 -0.444763 1.165714 18 17 0 -2.460850 -0.188057 -0.209604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335367 0.000000 3 C 3.526722 3.606631 0.000000 4 C 3.598448 3.399454 1.338553 0.000000 5 C 2.480225 3.035627 3.536818 4.372142 0.000000 6 C 1.467706 2.468318 3.777447 4.322832 1.334375 7 H 1.095229 2.124261 3.875962 3.781773 3.345537 8 H 4.422453 3.946282 2.141386 1.076830 5.175881 9 H 3.473212 4.095866 4.275468 5.268805 1.081063 10 H 2.161229 3.330227 4.656668 5.209493 2.121044 11 N 4.644160 4.598085 1.421740 2.431348 3.977682 12 H 4.704106 4.743791 2.063966 3.243645 3.497402 13 H 5.171254 4.871314 2.069904 2.620017 4.635090 14 H 2.162991 1.086796 3.818299 3.759030 2.934974 15 H 2.783402 2.898899 3.021646 3.851341 1.080323 16 H 3.266661 3.188659 2.125428 1.078071 4.610077 17 H 3.100149 3.580200 1.097670 2.137394 2.966816 18 Cl 2.665389 1.727269 4.339007 3.575471 4.728971 6 7 8 9 10 6 C 0.000000 7 H 2.172097 0.000000 8 H 5.218392 4.663687 0.000000 9 H 2.126042 4.248894 6.075212 0.000000 10 H 1.095011 2.453991 6.162155 2.492402 0.000000 11 N 4.619873 5.159414 2.750542 4.488242 5.529822 12 H 4.380315 5.341424 3.648254 3.816079 5.257175 13 H 5.295918 5.738718 2.527029 5.194595 6.278389 14 H 2.805973 3.127360 4.143295 3.925767 3.767136 15 H 2.133316 3.747605 4.502849 1.804676 3.103706 16 H 4.237824 3.169117 1.793425 5.566574 5.000921 17 H 3.093242 3.357175 3.118418 3.625137 3.824986 18 Cl 4.059237 2.838349 3.828182 5.800663 4.783206 11 12 13 14 15 11 N 0.000000 12 H 1.009221 0.000000 13 H 1.011228 1.667575 0.000000 14 H 4.509695 4.526031 4.653937 0.000000 15 H 3.246606 2.766163 3.756826 2.539246 0.000000 16 H 3.419425 4.158389 3.694010 3.828789 4.293339 17 H 2.120774 2.375264 2.990147 3.931174 2.778750 18 Cl 5.435080 5.842678 5.520258 2.377577 4.507313 16 17 18 16 H 0.000000 17 H 2.509823 0.000000 18 Cl 3.072611 4.550253 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5827286 1.0294883 0.6782847 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8830998265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000132 -0.000448 -0.000430 Rot= 1.000000 0.000065 0.000066 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.504532074315E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.26D-02 Max=1.26D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.45D-03 Max=1.51D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.21D-04 Max=2.74D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.95D-05 Max=5.23D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.37D-06 Max=5.89D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.21D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.67D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=4.98D-08 Max=4.33D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.69D-09 Max=6.61D-08 NDo= 57 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 0.000008620 -0.000008881 0.000012683 2 6 -0.000038100 0.000082292 0.000017241 3 6 0.000065263 -0.000103747 -0.000270207 4 6 -0.000039470 -0.000186376 -0.000190954 5 6 -0.000065460 0.000087206 -0.000073475 6 6 0.000006605 0.000022818 -0.000018649 7 1 0.000012860 -0.000008638 -0.000012187 8 1 0.000080969 0.000195436 0.000132792 9 1 -0.000007236 0.000008069 -0.000007802 10 1 0.000002613 -0.000003140 0.000000198 11 7 -0.000024285 -0.000042350 0.000369454 12 1 -0.000017789 -0.000052234 0.000013862 13 1 0.000042334 0.000212113 0.000231504 14 1 -0.000015432 0.000016212 0.000015724 15 1 -0.000006947 0.000012937 -0.000008872 16 1 0.000085707 -0.000099473 -0.000154618 17 1 -0.000046325 -0.000236636 -0.000193339 18 17 -0.000043926 0.000104391 0.000136645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369454 RMS 0.000110763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000381 at pt 31 Maximum DWI gradient std dev = 0.408235588 at pt 173 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28288 NET REACTION COORDINATE UP TO THIS POINT = 12.72807 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436163 1.456627 0.344682 2 6 0 -1.035812 0.711413 -0.587126 3 6 0 1.605776 -1.395173 0.668087 4 6 0 0.429906 -2.007427 0.852977 5 6 0 1.771079 1.862020 -0.711438 6 6 0 0.775975 2.244421 0.091105 7 1 0 -0.831081 1.526514 1.363859 8 1 0 0.158740 -2.953254 0.415592 9 1 0 2.658356 2.457931 -0.873809 10 1 0 0.816727 3.193339 0.636053 11 7 0 2.685259 -1.972666 -0.054781 12 1 0 3.273794 -1.315332 -0.544754 13 1 0 2.444801 -2.758711 -0.643737 14 1 0 -0.717262 0.596179 -1.619805 15 1 0 1.776062 0.932149 -1.261432 16 1 0 -0.350080 -1.598277 1.474732 17 1 0 1.844874 -0.430341 1.133809 18 17 0 -2.461980 -0.185498 -0.206283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335361 0.000000 3 C 3.522338 3.604337 0.000000 4 C 3.606676 3.407978 1.338547 0.000000 5 C 2.480252 3.036114 3.541147 4.383921 0.000000 6 C 1.467719 2.468336 3.777317 4.333408 1.334369 7 H 1.095247 2.124299 3.867637 3.786796 3.345244 8 H 4.450392 3.982735 2.141327 1.076767 5.201606 9 H 3.473237 4.096265 4.281562 5.280833 1.081080 10 H 2.161203 3.329869 4.655971 5.219641 2.121068 11 N 4.654342 4.618878 1.421732 2.431430 3.996466 12 H 4.715786 4.762582 2.063890 3.243509 3.518736 13 H 5.200577 4.915245 2.069803 2.619997 4.670080 14 H 2.163006 1.086820 3.820527 3.769536 2.935869 15 H 2.783634 2.900008 3.027948 3.863156 1.080360 16 H 3.258353 3.171144 2.125394 1.078128 4.610024 17 H 3.063740 3.544513 1.097709 2.137335 2.943689 18 Cl 2.665347 1.727266 4.332952 3.578332 4.729303 6 7 8 9 10 6 C 0.000000 7 H 2.172077 0.000000 8 H 5.244245 4.684792 0.000000 9 H 2.126030 4.248630 6.098488 0.000000 10 H 1.095022 2.454237 6.185641 2.492409 0.000000 11 N 4.631466 5.159597 2.750655 4.505743 5.536810 12 H 4.394913 5.344987 3.648097 3.837259 5.268738 13 H 5.325065 5.755432 2.527073 5.226079 6.302015 14 H 2.806006 3.127415 4.184339 3.926503 3.766598 15 H 2.133446 3.747348 4.530397 1.804635 3.103829 16 H 4.236597 3.163538 1.793499 5.569485 5.002441 17 H 3.063354 3.323092 3.118328 3.610318 3.799462 18 Cl 4.059224 2.838338 3.862043 5.800961 4.782886 11 12 13 14 15 11 N 0.000000 12 H 1.009225 0.000000 13 H 1.011215 1.667445 0.000000 14 H 4.541520 4.553914 4.712392 0.000000 15 H 3.274232 2.794280 3.801475 2.541253 0.000000 16 H 3.419483 4.158227 3.694033 3.811380 4.290703 17 H 2.120792 2.375414 2.990132 3.898804 2.756501 18 Cl 5.450779 5.855783 5.557814 2.377626 4.508157 16 17 18 16 H 0.000000 17 H 2.509607 0.000000 18 Cl 3.046617 4.517166 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5806823 1.0275245 0.6758808 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8015896596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000138 -0.000451 -0.000427 Rot= 1.000000 0.000056 0.000068 -0.000062 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.504031295370E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.26D-02 Max=1.27D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.45D-03 Max=1.53D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.21D-04 Max=2.77D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.95D-05 Max=5.24D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.37D-06 Max=5.89D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.20D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.67D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 36 RMS=4.98D-08 Max=4.34D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.69D-09 Max=6.60D-08 NDo= 57 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 0.000009866 -0.000007710 0.000011682 2 6 -0.000036485 0.000080003 0.000017340 3 6 0.000070960 -0.000115981 -0.000255476 4 6 -0.000032851 -0.000186882 -0.000186695 5 6 -0.000073033 0.000091436 -0.000077036 6 6 0.000012991 0.000020583 -0.000022066 7 1 0.000012236 -0.000008140 -0.000011417 8 1 0.000069903 0.000182002 0.000117094 9 1 -0.000007696 0.000008319 -0.000008120 10 1 0.000003711 -0.000005271 -0.000000478 11 7 -0.000030199 -0.000034584 0.000366640 12 1 -0.000014670 -0.000045715 0.000015162 13 1 0.000033778 0.000204246 0.000213221 14 1 -0.000014591 0.000015506 0.000014802 15 1 -0.000008215 0.000015362 -0.000008495 16 1 0.000086364 -0.000097750 -0.000144367 17 1 -0.000036029 -0.000224671 -0.000174621 18 17 -0.000046041 0.000109246 0.000132829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366640 RMS 0.000106824 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= -0.0000021215 Current lowest Hessian eigenvalue = 0.0000007302 Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000342 at pt 31 Maximum DWI gradient std dev = 0.394773506 at pt 260 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28287 NET REACTION COORDINATE UP TO THIS POINT = 13.01094 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434845 1.456790 0.346195 2 6 0 -1.039232 0.716521 -0.586490 3 6 0 1.600804 -1.396862 0.657289 4 6 0 0.429887 -2.019013 0.840532 5 6 0 1.767175 1.868417 -0.718494 6 6 0 0.775651 2.246449 0.090519 7 1 0 -0.824451 1.521133 1.367801 8 1 0 0.176316 -2.978204 0.422278 9 1 0 2.653340 2.465646 -0.882203 10 1 0 0.818402 3.192847 0.639702 11 7 0 2.697351 -1.977856 -0.036472 12 1 0 3.284265 -1.325066 -0.534408 13 1 0 2.474751 -2.780741 -0.609482 14 1 0 -0.726092 0.606985 -1.621468 15 1 0 1.770272 0.941169 -1.272979 16 1 0 -0.363510 -1.604825 1.441723 17 1 0 1.821675 -0.418440 1.103309 18 17 0 -2.463227 -0.182708 -0.202998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335359 0.000000 3 C 3.519087 3.603216 0.000000 4 C 3.615707 3.417287 1.338543 0.000000 5 C 2.480300 3.036480 3.547183 4.396705 0.000000 6 C 1.467730 2.468364 3.778335 4.344679 1.334365 7 H 1.095268 2.124331 3.860231 3.792626 3.345109 8 H 4.477553 4.018229 2.141270 1.076700 5.227039 9 H 3.473275 4.096581 4.289153 5.293744 1.081097 10 H 2.161173 3.329646 4.655952 5.230178 2.121080 11 N 4.664106 4.639423 1.421715 2.431506 4.015495 12 H 4.727152 4.781571 2.063817 3.243378 3.540309 13 H 5.228359 4.957767 2.069690 2.619970 4.703958 14 H 2.163027 1.086846 3.823948 3.780687 2.936486 15 H 2.783906 2.900871 3.036617 3.876369 1.080395 16 H 3.252501 3.155772 2.125351 1.078175 4.611916 17 H 3.030114 3.511174 1.097737 2.137278 2.924321 18 Cl 2.665314 1.727264 4.327887 3.582049 4.729604 6 7 8 9 10 6 C 0.000000 7 H 2.172063 0.000000 8 H 5.269370 4.705272 0.000000 9 H 2.126018 4.248488 6.121505 0.000000 10 H 1.095034 2.454327 6.208174 2.492391 0.000000 11 N 4.642608 5.159263 2.750775 4.523485 5.542908 12 H 4.409013 5.347971 3.647939 3.858566 5.279257 13 H 5.352531 5.770659 2.527117 5.256506 6.323584 14 H 2.806059 3.127469 4.224313 3.927046 3.766302 15 H 2.133578 3.747354 4.558078 1.804590 3.103943 16 H 4.237423 3.160624 1.793559 5.574115 5.005778 17 H 3.036699 3.291486 3.118236 3.598872 3.776623 18 Cl 4.059222 2.838321 3.895248 5.801237 4.782636 11 12 13 14 15 11 N 0.000000 12 H 1.009229 0.000000 13 H 1.011195 1.667315 0.000000 14 H 4.573137 4.582302 4.769298 0.000000 15 H 3.302898 2.823736 3.845664 2.542628 0.000000 16 H 3.419516 4.158080 3.694043 3.795617 4.290072 17 H 2.120775 2.375554 2.990088 3.868723 2.738233 18 Cl 5.466429 5.869283 5.594518 2.377669 4.508933 16 17 18 16 H 0.000000 17 H 2.509396 0.000000 18 Cl 3.022637 4.485798 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783369 1.0253666 0.6734008 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7106001074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000150 -0.000458 -0.000420 Rot= 1.000000 0.000045 0.000069 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.503545751941E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.26D-02 Max=1.29D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.46D-03 Max=1.55D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.22D-04 Max=2.81D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.96D-05 Max=5.25D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.38D-06 Max=5.89D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.20D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.68D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 35 RMS=4.98D-08 Max=4.35D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.68D-09 Max=6.59D-08 NDo= 57 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 0.000009950 -0.000007595 0.000009705 2 6 -0.000035585 0.000079792 0.000016994 3 6 0.000075578 -0.000127449 -0.000235580 4 6 -0.000021939 -0.000186600 -0.000179189 5 6 -0.000079998 0.000094173 -0.000078544 6 6 0.000018331 0.000018350 -0.000026019 7 1 0.000012040 -0.000007996 -0.000011813 8 1 0.000059488 0.000165692 0.000101159 9 1 -0.000008202 0.000008414 -0.000008302 10 1 0.000004587 -0.000007236 -0.000001422 11 7 -0.000033469 -0.000028142 0.000358719 12 1 -0.000011527 -0.000038569 0.000015932 13 1 0.000025970 0.000192336 0.000192697 14 1 -0.000014268 0.000015280 0.000014949 15 1 -0.000009318 0.000017446 -0.000007756 16 1 0.000085582 -0.000094356 -0.000132747 17 1 -0.000026622 -0.000209351 -0.000154832 18 17 -0.000050597 0.000115811 0.000126051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358719 RMS 0.000101860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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 31 Maximum DWI gradient std dev = 0.378868548 at pt 174 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28286 NET REACTION COORDINATE UP TO THIS POINT = 13.29380 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433492 1.456961 0.347647 2 6 0 -1.042789 0.721824 -0.585903 3 6 0 1.596367 -1.399584 0.647206 4 6 0 0.430276 -2.031405 0.828092 5 6 0 1.762954 1.875124 -0.726098 6 6 0 0.775357 2.248471 0.089859 7 1 0 -0.817650 1.515606 1.371681 8 1 0 0.193760 -3.002524 0.427930 9 1 0 2.647992 2.473678 -0.891173 10 1 0 0.820416 3.192072 0.643675 11 7 0 2.709374 -1.982611 -0.018007 12 1 0 3.295168 -1.334059 -0.522767 13 1 0 2.504283 -2.800765 -0.575707 14 1 0 -0.735195 0.618126 -1.623170 15 1 0 1.763872 0.950765 -1.285456 16 1 0 -0.376074 -1.613482 1.409196 17 1 0 1.799564 -0.409040 1.074525 18 17 0 -2.464669 -0.179623 -0.199790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335359 0.000000 3 C 3.517089 3.603620 0.000000 4 C 3.625690 3.427765 1.338539 0.000000 5 C 2.480356 3.036766 3.554916 4.410500 0.000000 6 C 1.467740 2.468392 3.780608 4.356766 1.334362 7 H 1.095291 2.124362 3.853658 3.799224 3.345063 8 H 4.504099 4.053108 2.141216 1.076634 5.252200 9 H 3.473317 4.096833 4.298218 5.307533 1.081114 10 H 2.161141 3.329492 4.656760 5.241272 2.121086 11 N 4.673539 4.659957 1.421694 2.431574 4.034752 12 H 4.738177 4.800886 2.063747 3.243257 3.562005 13 H 5.254649 4.999045 2.069573 2.619937 4.736678 14 H 2.163050 1.086872 3.829092 3.793023 2.936926 15 H 2.784183 2.901575 3.047521 3.890875 1.080427 16 H 3.249278 3.143021 2.125302 1.078213 4.615766 17 H 2.999475 3.480638 1.097756 2.137229 2.908778 18 Cl 2.665291 1.727262 4.324086 3.586969 4.729882 6 7 8 9 10 6 C 0.000000 7 H 2.172057 0.000000 8 H 5.293912 4.725158 0.000000 9 H 2.126006 4.248421 6.144272 0.000000 10 H 1.095045 2.454341 6.229949 2.492364 0.000000 11 N 4.653397 5.158358 2.750891 4.541441 5.548272 12 H 4.422587 5.350215 3.647784 3.879874 5.288747 13 H 5.378377 5.784342 2.527154 5.285822 6.343216 14 H 2.806111 3.127523 4.263693 3.927448 3.766126 15 H 2.133704 3.747490 4.585787 1.804547 3.104047 16 H 4.240416 3.160315 1.793609 5.580461 5.011084 17 H 3.013458 3.262265 3.118149 3.590801 3.756643 18 Cl 4.059225 2.838309 3.928110 5.801492 4.782420 11 12 13 14 15 11 N 0.000000 12 H 1.009235 0.000000 13 H 1.011172 1.667191 0.000000 14 H 4.604937 4.611479 4.824957 0.000000 15 H 3.332431 2.854292 3.889207 2.543627 0.000000 16 H 3.419526 4.157953 3.694041 3.782101 4.291374 17 H 2.120732 2.375675 2.990024 3.841566 2.723941 18 Cl 5.482201 5.883260 5.630468 2.377707 4.509657 16 17 18 16 H 0.000000 17 H 2.509201 0.000000 18 Cl 3.001169 4.456477 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5756974 1.0229177 0.6708129 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6075671439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000168 -0.000469 -0.000410 Rot= 1.000000 0.000033 0.000069 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.503078701703E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.27D-02 Max=1.30D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.46D-03 Max=1.57D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.22D-04 Max=2.84D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.96D-05 Max=5.27D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.38D-06 Max=5.89D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.20D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.68D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 35 RMS=4.98D-08 Max=4.36D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.67D-09 Max=6.58D-08 NDo= 57 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 0.000008999 -0.000008328 0.000007039 2 6 -0.000035130 0.000080788 0.000016487 3 6 0.000078831 -0.000136851 -0.000213200 4 6 -0.000008530 -0.000184903 -0.000169583 5 6 -0.000085679 0.000094833 -0.000077972 6 6 0.000022569 0.000015911 -0.000029879 7 1 0.000012056 -0.000008055 -0.000012983 8 1 0.000050313 0.000148586 0.000086290 9 1 -0.000008643 0.000008316 -0.000008318 10 1 0.000005251 -0.000008925 -0.000002473 11 7 -0.000034465 -0.000022828 0.000346746 12 1 -0.000008738 -0.000031531 0.000016259 13 1 0.000019269 0.000178055 0.000171803 14 1 -0.000014244 0.000015323 0.000015813 15 1 -0.000010196 0.000019018 -0.000006791 16 1 0.000083839 -0.000089849 -0.000120987 17 1 -0.000018577 -0.000192557 -0.000135620 18 17 -0.000056926 0.000122997 0.000117369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346746 RMS 0.000096441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 31 Maximum DWI gradient std dev = 0.362037609 at pt 174 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28286 NET REACTION COORDINATE UP TO THIS POINT = 13.57667 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432132 1.457118 0.349027 2 6 0 -1.046560 0.727383 -0.585398 3 6 0 1.592556 -1.403286 0.637884 4 6 0 0.431191 -2.044593 0.815750 5 6 0 1.758445 1.882027 -0.734140 6 6 0 0.775070 2.250463 0.089109 7 1 0 -0.810646 1.509838 1.375508 8 1 0 0.211186 -3.026328 0.432595 9 1 0 2.642349 2.481895 -0.900618 10 1 0 0.822694 3.191049 0.647836 11 7 0 2.721368 -1.986972 0.000516 12 1 0 3.306476 -1.342275 -0.509959 13 1 0 2.533382 -2.818894 -0.542611 14 1 0 -0.744705 0.629750 -1.624964 15 1 0 1.756925 0.960759 -1.298627 16 1 0 -0.387638 -1.624139 1.377305 17 1 0 1.778645 -0.401965 1.047552 18 17 0 -2.466366 -0.176210 -0.196691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335360 0.000000 3 C 3.516349 3.605704 0.000000 4 C 3.636638 3.439595 1.338537 0.000000 5 C 2.480409 3.037002 3.564162 4.425168 0.000000 6 C 1.467750 2.468414 3.784087 4.369641 1.334358 7 H 1.095315 2.124393 3.847826 3.806504 3.345052 8 H 4.530136 4.087613 2.141166 1.076575 5.277048 9 H 3.473357 4.097038 4.308559 5.322051 1.081129 10 H 2.161110 3.329359 4.658401 5.252944 2.121091 11 N 4.682710 4.680630 1.421669 2.431633 4.054146 12 H 4.748858 4.820591 2.063683 3.243149 3.583683 13 H 5.279543 5.039236 2.069461 2.619904 4.768215 14 H 2.163072 1.086897 3.836210 3.806826 2.937265 15 H 2.784440 2.902187 3.060359 3.906443 1.080456 16 H 3.248612 3.133056 2.125250 1.078242 4.621372 17 H 2.971811 3.453076 1.097770 2.137192 2.896801 18 Cl 2.665273 1.727259 4.321699 3.593290 4.730140 6 7 8 9 10 6 C 0.000000 7 H 2.172060 0.000000 8 H 5.317938 4.744474 0.000000 9 H 2.125994 4.248390 6.166727 0.000000 10 H 1.095056 2.454339 6.251084 2.492339 0.000000 11 N 4.663880 5.156880 2.750993 4.559502 5.553008 12 H 4.435613 5.351657 3.647638 3.901020 5.297235 13 H 5.402695 5.796519 2.527182 5.313982 6.361057 14 H 2.806149 3.127577 4.302811 3.927753 3.765981 15 H 2.133820 3.747654 4.613383 1.804506 3.104143 16 H 4.245454 3.162397 1.793656 5.588315 5.018274 17 H 2.993518 3.235271 3.118073 3.585805 3.739434 18 Cl 4.059228 2.838306 3.960867 5.801724 4.782215 11 12 13 14 15 11 N 0.000000 12 H 1.009242 0.000000 13 H 1.011148 1.667076 0.000000 14 H 4.637141 4.641572 4.879600 0.000000 15 H 3.362594 2.885667 3.931949 2.544448 0.000000 16 H 3.419520 4.157847 3.694033 3.771092 4.294352 17 H 2.120674 2.375772 2.989949 3.817600 2.713309 18 Cl 5.498212 5.897759 5.665768 2.377741 4.510338 16 17 18 16 H 0.000000 17 H 2.509029 0.000000 18 Cl 2.982462 4.429360 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5728285 1.0201171 0.6681070 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4918539379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000189 -0.000482 -0.000397 Rot= 1.000000 0.000022 0.000068 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.502631572831E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.27D-02 Max=1.32D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.47D-03 Max=1.59D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.22D-04 Max=2.87D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.97D-05 Max=5.28D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.39D-06 Max=5.90D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.20D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.93D-07 Max=2.69D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 35 RMS=4.98D-08 Max=4.37D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.66D-09 Max=6.56D-08 NDo= 57 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 0.000007228 -0.000009729 0.000004005 2 6 -0.000034808 0.000082219 0.000016086 3 6 0.000080938 -0.000143460 -0.000191022 4 6 0.000005287 -0.000181362 -0.000159194 5 6 -0.000089636 0.000093310 -0.000075692 6 6 0.000025702 0.000013222 -0.000033110 7 1 0.000012132 -0.000008209 -0.000014601 8 1 0.000042596 0.000132471 0.000073328 9 1 -0.000008932 0.000008027 -0.000008175 10 1 0.000005725 -0.000010287 -0.000003485 11 7 -0.000034027 -0.000018421 0.000332286 12 1 -0.000006495 -0.000025221 0.000016288 13 1 0.000013727 0.000163259 0.000152215 14 1 -0.000014343 0.000015468 0.000017125 15 1 -0.000010818 0.000020023 -0.000005730 16 1 0.000081739 -0.000084885 -0.000110077 17 1 -0.000011979 -0.000176043 -0.000118232 18 17 -0.000064037 0.000129618 0.000107987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332286 RMS 0.000091089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 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 31 Maximum DWI gradient std dev = 0.347362022 at pt 184 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28287 NET REACTION COORDINATE UP TO THIS POINT = 13.85954 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430787 1.457236 0.350332 2 6 0 -1.050587 0.733210 -0.584987 3 6 0 1.589408 -1.407840 0.629282 4 6 0 0.432686 -2.058458 0.803545 5 6 0 1.753695 1.888995 -0.742494 6 6 0 0.774781 2.252380 0.088274 7 1 0 -0.803450 1.503785 1.379274 8 1 0 0.228660 -3.049653 0.436386 9 1 0 2.636475 2.490140 -0.910411 10 1 0 0.825191 3.189788 0.652093 11 7 0 2.733353 -1.990987 0.019031 12 1 0 3.318162 -1.349752 -0.496143 13 1 0 2.562045 -2.835312 -0.510257 14 1 0 -0.754675 0.641900 -1.626860 15 1 0 1.749503 0.970963 -1.312268 16 1 0 -0.398156 -1.636515 1.346064 17 1 0 1.758949 -0.396935 1.022286 18 17 0 -2.468353 -0.172469 -0.193713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335360 0.000000 3 C 3.516768 3.609448 0.000000 4 C 3.648437 3.452758 1.338535 0.000000 5 C 2.480453 3.037210 3.574616 4.440461 0.000000 6 C 1.467761 2.468426 3.788603 4.383146 1.334353 7 H 1.095339 2.124426 3.842630 3.814324 3.345038 8 H 4.555691 4.121860 2.141120 1.076522 5.301484 9 H 3.473392 4.097209 4.319867 5.337048 1.081143 10 H 2.161082 3.329216 4.660764 5.265081 2.121098 11 N 4.691671 4.701520 1.421646 2.431683 4.073562 12 H 4.759235 4.840722 2.063625 3.243058 3.605236 13 H 5.303171 5.078489 2.069360 2.619876 4.798588 14 H 2.163091 1.086922 3.845300 3.822124 2.937561 15 H 2.784665 2.902751 3.074727 3.922762 1.080482 16 H 3.250206 3.125736 2.125200 1.078267 4.628365 17 H 2.946933 3.428417 1.097782 2.137167 2.887897 18 Cl 2.665258 1.727255 4.320750 3.601043 4.730379 6 7 8 9 10 6 C 0.000000 7 H 2.172070 0.000000 8 H 5.341440 4.763201 0.000000 9 H 2.125983 4.248368 6.188759 0.000000 10 H 1.095064 2.454357 6.271603 2.492323 0.000000 11 N 4.674073 5.154867 2.751081 4.577526 5.557182 12 H 4.448110 5.352340 3.647505 3.921873 5.304788 13 H 5.425603 5.807292 2.527204 5.340984 6.377268 14 H 2.806166 3.127630 4.341831 3.928000 3.765811 15 H 2.133923 3.747781 4.640701 1.804469 3.104231 16 H 4.252214 3.166520 1.793703 5.597316 5.027064 17 H 2.976547 3.210305 3.118009 3.583374 3.724718 18 Cl 4.059228 2.838313 3.993631 5.801931 4.782007 11 12 13 14 15 11 N 0.000000 12 H 1.009251 0.000000 13 H 1.011127 1.666973 0.000000 14 H 4.669838 4.672601 4.933400 0.000000 15 H 3.393150 2.917614 3.973812 2.545222 0.000000 16 H 3.419504 4.157761 3.694026 3.762520 4.298617 17 H 2.120610 2.375844 2.989872 3.796769 2.705804 18 Cl 5.514527 5.912801 5.700512 2.377772 4.510976 16 17 18 16 H 0.000000 17 H 2.508883 0.000000 18 Cl 2.966489 4.404443 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5698343 1.0169443 0.6652915 Standard basis: VSTO-6G (5D, 7F) 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3645109393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\IRC of extension.chk" B after Tr= 0.000213 -0.000496 -0.000384 Rot= 1.000000 0.000012 0.000067 -0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.502204436745E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 54 RMS=1.27D-02 Max=1.35D-01 NDo= 54 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=1.47D-03 Max=1.61D-02 NDo= 57 LinEq1: Iter= 2 NonCon= 54 RMS=2.22D-04 Max=2.90D-03 NDo= 57 LinEq1: Iter= 3 NonCon= 54 RMS=3.97D-05 Max=5.30D-04 NDo= 57 LinEq1: Iter= 4 NonCon= 54 RMS=7.40D-06 Max=5.90D-05 NDo= 57 LinEq1: Iter= 5 NonCon= 54 RMS=1.65D-06 Max=1.20D-05 NDo= 57 LinEq1: Iter= 6 NonCon= 54 RMS=2.94D-07 Max=2.70D-06 NDo= 57 LinEq1: Iter= 7 NonCon= 35 RMS=4.98D-08 Max=4.39D-07 NDo= 57 LinEq1: Iter= 8 NonCon= 0 RMS=8.65D-09 Max=6.55D-08 NDo= 57 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 0.000004917 -0.000011595 0.000000881 2 6 -0.000034346 0.000083498 0.000015985 3 6 0.000082671 -0.000147238 -0.000171075 4 6 0.000017706 -0.000175840 -0.000149196 5 6 -0.000091813 0.000089935 -0.000072252 6 6 0.000027850 0.000010342 -0.000035432 7 1 0.000012165 -0.000008378 -0.000016386 8 1 0.000036224 0.000118471 0.000062584 9 1 -0.000009038 0.000007587 -0.000007913 10 1 0.000006044 -0.000011347 -0.000004375 11 7 -0.000033260 -0.000014681 0.000317011 12 1 -0.000004932 -0.000019958 0.000016202 13 1 0.000009150 0.000149432 0.000135017 14 1 -0.000014441 0.000015591 0.000018648 15 1 -0.000011196 0.000020530 -0.000004664 16 1 0.000079857 -0.000080025 -0.000100605 17 1 -0.000006603 -0.000161059 -0.000103345 18 17 -0.000070956 0.000134736 0.000098915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317011 RMS 0.000086164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000190 at pt 31 Maximum DWI gradient std dev = 0.328043543 at pt 265 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.28289 NET REACTION COORDINATE UP TO THIS POINT = 14.14243 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001473 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.088097 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03788 -14.14243 2 -0.03783 -13.85954 3 -0.03779 -13.57667 4 -0.03774 -13.29380 5 -0.03769 -13.01094 6 -0.03764 -12.72807 7 -0.03759 -12.44520 8 -0.03754 -12.16232 9 -0.03749 -11.87945 10 -0.03744 -11.59662 11 -0.03739 -11.31385 12 -0.03734 -11.03114 13 -0.03729 -10.74847 14 -0.03724 -10.46580 15 -0.03718 -10.18307 16 -0.03712 -9.90029 17 -0.03706 -9.61748 18 -0.03699 -9.33470 19 -0.03692 -9.05196 20 -0.03685 -8.76925 21 -0.03677 -8.48654 22 -0.03668 -8.20377 23 -0.03657 -7.92095 24 -0.03645 -7.63808 25 -0.03631 -7.35518 26 -0.03614 -7.07225 27 -0.03595 -6.78931 28 -0.03573 -6.50635 29 -0.03546 -6.22340 30 -0.03516 -5.94044 31 -0.03481 -5.65751 32 -0.03440 -5.37461 33 -0.03392 -5.09174 34 -0.03335 -4.80890 35 -0.03269 -4.52608 36 -0.03190 -4.24327 37 -0.03095 -3.96044 38 -0.02982 -3.67761 39 -0.02846 -3.39476 40 -0.02684 -3.11189 41 -0.02492 -2.82902 42 -0.02268 -2.54614 43 -0.02012 -2.26326 44 -0.01723 -1.98038 45 -0.01409 -1.69748 46 -0.01079 -1.41457 47 -0.00753 -1.13166 48 -0.00453 -0.84874 49 -0.00211 -0.56583 50 -0.00054 -0.28295 51 0.00000 0.00000 52 -0.00049 0.28289 53 -0.00174 0.56557 54 -0.00337 0.84777 55 -0.00509 1.12916 56 -0.00693 1.41110 57 -0.00907 1.69377 58 -0.01164 1.97666 59 -0.01472 2.25959 60 -0.01839 2.54253 61 -0.02267 2.82548 62 -0.02757 3.10844 63 -0.03307 3.39139 64 -0.03909 3.67434 65 -0.04555 3.95729 66 -0.05233 4.24024 67 -0.05931 4.52318 68 -0.06631 4.80613 69 -0.07314 5.08907 70 -0.07959 5.37199 71 -0.08538 5.65488 72 -0.09022 5.93764 73 -0.09383 6.21985 74 -0.09616 6.49989 75 -0.09759 6.77885 76 -0.09857 7.05969 77 -0.09932 7.34113 78 -0.09992 7.62320 79 -0.10044 7.90578 80 -0.10088 8.18861 81 -0.10127 8.47154 82 -0.10159 8.75450 83 -0.10186 9.03747 84 -0.10209 9.32043 85 -0.10226 9.60339 86 -0.10239 9.88633 87 -0.10249 10.16913 88 -0.10255 10.45109 89 -0.10258 10.72922 -------------------------------------------------------------------------- Total number of points: 88 Total number of gradient calculations: 89 Total number of Hessian calculations: 89 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430787 1.457236 0.350332 2 6 0 -1.050587 0.733210 -0.584987 3 6 0 1.589408 -1.407840 0.629282 4 6 0 0.432686 -2.058458 0.803545 5 6 0 1.753695 1.888995 -0.742494 6 6 0 0.774781 2.252380 0.088274 7 1 0 -0.803450 1.503785 1.379274 8 1 0 0.228660 -3.049653 0.436386 9 1 0 2.636475 2.490140 -0.910411 10 1 0 0.825191 3.189788 0.652093 11 7 0 2.733353 -1.990987 0.019031 12 1 0 3.318162 -1.349752 -0.496143 13 1 0 2.562045 -2.835312 -0.510257 14 1 0 -0.754675 0.641900 -1.626860 15 1 0 1.749503 0.970963 -1.312268 16 1 0 -0.398156 -1.636515 1.346064 17 1 0 1.758949 -0.396935 1.022286 18 17 0 -2.468353 -0.172469 -0.193713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335360 0.000000 3 C 3.516768 3.609448 0.000000 4 C 3.648437 3.452758 1.338535 0.000000 5 C 2.480453 3.037210 3.574616 4.440461 0.000000 6 C 1.467761 2.468426 3.788603 4.383146 1.334353 7 H 1.095339 2.124426 3.842630 3.814324 3.345038 8 H 4.555691 4.121860 2.141120 1.076522 5.301484 9 H 3.473392 4.097209 4.319867 5.337048 1.081143 10 H 2.161082 3.329216 4.660764 5.265081 2.121098 11 N 4.691671 4.701520 1.421646 2.431683 4.073562 12 H 4.759235 4.840722 2.063625 3.243058 3.605236 13 H 5.303171 5.078489 2.069360 2.619876 4.798588 14 H 2.163091 1.086922 3.845300 3.822124 2.937561 15 H 2.784665 2.902751 3.074727 3.922762 1.080482 16 H 3.250206 3.125736 2.125200 1.078267 4.628365 17 H 2.946933 3.428417 1.097782 2.137167 2.887897 18 Cl 2.665258 1.727255 4.320750 3.601043 4.730379 6 7 8 9 10 6 C 0.000000 7 H 2.172070 0.000000 8 H 5.341440 4.763201 0.000000 9 H 2.125983 4.248368 6.188759 0.000000 10 H 1.095064 2.454357 6.271603 2.492323 0.000000 11 N 4.674073 5.154867 2.751081 4.577526 5.557182 12 H 4.448110 5.352340 3.647505 3.921873 5.304788 13 H 5.425603 5.807292 2.527204 5.340984 6.377268 14 H 2.806166 3.127630 4.341831 3.928000 3.765811 15 H 2.133923 3.747781 4.640701 1.804469 3.104231 16 H 4.252214 3.166520 1.793703 5.597316 5.027064 17 H 2.976547 3.210305 3.118009 3.583374 3.724718 18 Cl 4.059228 2.838313 3.993631 5.801931 4.782007 11 12 13 14 15 11 N 0.000000 12 H 1.009251 0.000000 13 H 1.011127 1.666973 0.000000 14 H 4.669838 4.672601 4.933400 0.000000 15 H 3.393150 2.917614 3.973812 2.545222 0.000000 16 H 3.419504 4.157761 3.694026 3.762520 4.298617 17 H 2.120610 2.375844 2.989872 3.796769 2.705804 18 Cl 5.514527 5.912801 5.700512 2.377772 4.510976 16 17 18 16 H 0.000000 17 H 2.508883 0.000000 18 Cl 2.966489 4.404443 0.000000 Symmetry turned off by external request. Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5698343 1.0169443 0.6652915 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16038 -1.06194 -0.99550 -0.94420 -0.92450 Alpha occ. eigenvalues -- -0.81215 -0.75275 -0.70413 -0.65083 -0.63281 Alpha occ. eigenvalues -- -0.58502 -0.57711 -0.55341 -0.51474 -0.49717 Alpha occ. eigenvalues -- -0.47031 -0.46344 -0.45922 -0.44026 -0.41519 Alpha occ. eigenvalues -- -0.40312 -0.35616 -0.32306 Alpha virt. eigenvalues -- -0.00463 0.03375 0.04637 0.05072 0.11661 Alpha virt. eigenvalues -- 0.14826 0.17421 0.18508 0.19174 0.19644 Alpha virt. eigenvalues -- 0.19872 0.21080 0.21216 0.21800 0.22081 Alpha virt. eigenvalues -- 0.22381 0.24285 0.24990 0.26020 3.24055 Alpha virt. eigenvalues -- 3.24192 3.24213 3.25742 3.25767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184386 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.091312 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930674 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.502915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.342873 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086775 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 N 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 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 0.829251 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837230 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844439 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852426 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.501727 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772102 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 0.000000 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 N 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 0.769727 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826722 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848022 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828236 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858166 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.093018 Mulliken charges: 1 1 C -0.184386 2 C -0.091312 3 C 0.069326 4 C -0.502915 5 C -0.342873 6 C -0.086775 7 H 0.170749 8 H 0.162770 9 H 0.155561 10 H 0.147574 11 N -0.501727 12 H 0.227898 13 H 0.230273 14 H 0.173278 15 H 0.151978 16 H 0.171764 17 H 0.141834 18 Cl -0.093018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013637 2 C 0.081966 3 C 0.211160 4 C -0.168381 5 C -0.035334 6 C 0.060799 11 N -0.043556 18 Cl -0.093018 APT charges: 1 1 C -0.184386 2 C -0.091312 3 C 0.069326 4 C -0.502915 5 C -0.342873 6 C -0.086775 7 H 0.170749 8 H 0.162770 9 H 0.155561 10 H 0.147574 11 N -0.501727 12 H 0.227898 13 H 0.230273 14 H 0.173278 15 H 0.151978 16 H 0.171764 17 H 0.141834 18 Cl -0.093018 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013637 2 C 0.081966 3 C 0.211160 4 C -0.168381 5 C -0.035334 6 C 0.060799 11 N -0.043556 18 Cl -0.093018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4580 Y= 1.5669 Z= -1.6773 Tot= 2.7192 N-N= 2.133645109393D+02 E-N=-3.703061610087D+02 KE=-2.692759125618D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.924 19.526 37.533 -12.706 10.828 32.019 This type of calculation cannot be archived. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 36 minutes 21.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:59:05 2017.