Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11728. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Per icyclic\Trans\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.02061 0.79536 -0.07358 H -0.18388 1.66242 0.39312 C -2.28433 -0.20188 0.14006 H -2.26279 -0.62721 1.15474 H -2.74111 0.79517 0.21554 H -2.9645 -0.82552 -0.45486 C 2.3065 -0.18419 -0.08614 H 2.40127 -0.79537 -0.9965 H 2.65738 0.82536 -0.34321 H 2.9962 -0.59817 0.66089 C -0.92118 -0.15061 -0.44939 C 0.90812 -0.18221 0.41143 H -0.71802 -0.74763 -1.33301 H 0.61641 -0.94329 1.12255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020612 0.795362 -0.073581 2 1 0 -0.183877 1.662423 0.393119 3 6 0 -2.284326 -0.201876 0.140064 4 1 0 -2.262785 -0.627209 1.154739 5 1 0 -2.741114 0.795171 0.215535 6 1 0 -2.964499 -0.825523 -0.454864 7 6 0 2.306503 -0.184185 -0.086137 8 1 0 2.401269 -0.795369 -0.996499 9 1 0 2.657381 0.825357 -0.343211 10 1 0 2.996204 -0.598165 0.660890 11 6 0 -0.921175 -0.150609 -0.449393 12 6 0 0.908123 -0.182214 0.411434 13 1 0 -0.718022 -0.747628 -1.333007 14 1 0 0.616414 -0.943291 1.122553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005694 0.000000 3 C 2.520489 2.819846 0.000000 4 H 2.957428 3.185018 1.100426 0.000000 5 H 2.776818 2.706127 1.099297 1.770330 0.000000 6 H 3.418118 3.826331 1.097957 1.767075 1.768045 7 C 2.486960 3.137139 4.596432 4.755464 5.150590 8 H 3.008277 3.828154 4.857861 5.139018 5.517513 9 H 2.650689 3.052148 5.070427 5.344327 5.427417 10 H 3.366825 3.910866 5.320931 5.282206 5.920857 11 C 1.386744 2.130850 1.486024 2.144832 2.156109 12 C 1.406617 2.143708 3.204022 3.287123 3.782934 13 H 2.124277 3.012170 2.218353 2.930814 2.978441 14 H 2.192859 2.821752 3.151075 2.896676 3.888178 6 7 8 9 10 6 H 0.000000 7 C 5.322663 0.000000 8 H 5.393120 1.100584 0.000000 9 H 5.860325 1.099262 1.766106 0.000000 10 H 6.068491 1.097778 1.771941 1.774665 0.000000 11 C 2.151909 3.248228 3.428363 3.710774 4.096205 12 C 4.020139 1.484267 2.141896 2.155132 2.143671 13 H 2.413268 3.319624 3.137753 3.853222 4.218227 14 H 3.914722 2.212142 2.774522 3.072804 2.448601 11 12 13 14 11 C 0.000000 12 C 2.021968 0.000000 13 H 1.085577 2.450942 0.000000 14 H 2.337421 1.081676 2.801567 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.2675011 2.4989959 2.4163403 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 0.038951035051 1.503016356504 -0.139047938584 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.347477172137 3.141524187010 0.742887247634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -4.316750538230 -0.381490352802 0.264682601076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.276043947602 -1.185253238081 2.182140464962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -5.179954759019 1.502655418813 0.407302122052 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -5.602091231213 -1.560012386398 -0.859568387709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 4.358658994679 -0.348059207786 -0.162775339908 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 4.537740781388 -1.503029584587 -1.883110201694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 5.021722320734 1.559698691860 -0.648574795794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 19 - 19 5.662004998256 -1.130368032278 1.248901103963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 20 - 23 -1.740768470461 -0.284609763148 -0.849229696036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 1.716103764975 -0.344334557578 0.777497581758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -1.356864937387 -1.412812169277 -2.519018163219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 1.164853644477 -1.782561653616 2.121317739649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8187166825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800783200698E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.09D-02 Max=1.61D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.72D-03 Max=3.18D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.81D-04 Max=4.79D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.47D-04 Max=1.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.33D-05 Max=1.46D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.90D-06 Max=2.27D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.19D-07 Max=2.43D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.93D-08 Max=6.96D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.23D-08 Max=6.81D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=9.42D-09 NDo= 45 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 -- -1.18259 -0.96771 -0.93338 -0.78741 -0.74215 Alpha occ. eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51886 -0.50423 Alpha occ. eigenvalues -- -0.49098 -0.46618 -0.46054 -0.35293 -0.28164 Alpha virt. eigenvalues -- 0.01505 0.11744 0.16554 0.17557 0.19372 Alpha virt. eigenvalues -- 0.20590 0.20889 0.21775 0.22192 0.22980 Alpha virt. eigenvalues -- 0.23871 0.24367 0.25664 0.25874 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18259 -0.96771 -0.93338 -0.78741 -0.74215 1 1 N 1S 0.72964 -0.05042 -0.26546 0.24985 -0.06361 2 1PX -0.04915 -0.18309 0.04617 0.01404 0.32364 3 1PY -0.14442 0.01288 -0.07804 0.47415 -0.10215 4 1PZ 0.06681 -0.03899 -0.03296 0.17505 0.22052 5 2 H 1S 0.23749 -0.00122 -0.13259 0.37445 -0.05444 6 3 C 1S 0.11475 0.50945 0.43543 0.19000 0.16297 7 1PX 0.07201 0.05038 0.00184 -0.15127 -0.16513 8 1PY 0.02022 0.00544 -0.02046 0.04271 -0.04268 9 1PZ -0.00954 -0.02786 -0.01284 0.07934 0.11672 10 4 H 1S 0.04863 0.21664 0.19629 0.11446 0.14812 11 5 H 1S 0.05073 0.22295 0.18673 0.15069 0.09623 12 6 H 1S 0.03176 0.22248 0.20759 0.09955 0.11065 13 7 C 1S 0.08978 -0.42463 0.50939 0.13523 -0.24989 14 1PX -0.06283 0.05810 -0.01928 0.09746 -0.24223 15 1PY 0.01501 -0.00453 -0.02020 0.04221 0.00779 16 1PZ 0.00591 -0.02199 0.01727 -0.01331 0.11227 17 8 H 1S 0.03531 -0.17970 0.22958 0.05725 -0.18347 18 9 H 1S 0.04144 -0.18375 0.21558 0.10518 -0.16930 19 10 H 1S 0.02493 -0.18276 0.23712 0.08131 -0.15992 20 11 C 1S 0.35531 0.30997 0.15505 -0.38270 -0.32657 21 1PX 0.14760 -0.18463 -0.17007 -0.16895 -0.01750 22 1PY 0.12744 0.00491 -0.10033 0.11598 -0.11048 23 1PZ 0.08318 0.03865 0.01161 0.10184 0.13790 24 12 C 1S 0.32537 -0.30842 0.22239 -0.20170 0.46280 25 1PX -0.15041 -0.13508 0.19762 0.13051 -0.10677 26 1PY 0.11950 -0.02831 -0.08915 0.13886 0.02211 27 1PZ -0.06950 0.03822 -0.01993 0.02894 0.12731 28 13 H 1S 0.11029 0.10942 0.08659 -0.27615 -0.18726 29 14 H 1S 0.10902 -0.10144 0.11175 -0.15897 0.28151 6 7 8 9 10 O O O O O Eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51886 -0.50423 1 1 N 1S 0.09368 -0.01961 -0.08235 -0.07753 0.00615 2 1PX 0.36073 -0.28147 0.09639 0.05616 0.00431 3 1PY -0.26533 -0.34300 -0.10451 -0.04470 -0.14593 4 1PZ -0.15396 -0.10823 0.33992 0.02755 0.08026 5 2 H 1S -0.22474 -0.22457 -0.00795 -0.05683 -0.07971 6 3 C 1S 0.07358 0.03713 -0.00771 0.01457 -0.00803 7 1PX -0.24593 -0.06625 0.43565 0.26966 -0.24207 8 1PY -0.07456 0.22326 -0.24963 0.49421 0.04540 9 1PZ 0.04024 0.31222 0.18251 -0.15441 -0.25987 10 4 H 1S 0.07187 0.14869 0.18466 -0.22887 -0.19196 11 5 H 1S 0.05681 0.17977 -0.28160 0.23850 0.08460 12 6 H 1S 0.14721 -0.15140 -0.16310 -0.25342 0.18818 13 7 C 1S 0.01658 0.04217 0.02356 0.00561 -0.00465 14 1PX -0.01061 0.15099 0.25646 -0.22898 0.44202 15 1PY 0.19866 -0.09217 0.19484 0.33317 0.22154 16 1PZ -0.21332 -0.06045 -0.08185 0.09007 0.39423 17 8 H 1S 0.04869 0.09304 -0.00062 -0.19492 -0.29663 18 9 H 1S 0.15209 0.00173 0.20264 0.15089 0.17620 19 10 H 1S -0.14006 0.07899 0.03449 -0.14669 0.33387 20 11 C 1S -0.11605 -0.13025 0.07534 0.08547 -0.02715 21 1PX 0.14925 0.22114 -0.17774 -0.26452 0.06988 22 1PY -0.06196 0.36537 -0.19163 0.14420 0.03111 23 1PZ -0.11980 0.32469 0.30696 0.10292 -0.07518 24 12 C 1S -0.12792 -0.08528 -0.06919 0.09235 -0.04360 25 1PX -0.07905 -0.12198 -0.23591 0.19058 -0.20052 26 1PY 0.37310 -0.11487 0.18877 0.19094 0.10314 27 1PZ -0.36107 0.00231 0.07431 -0.05805 0.24009 28 13 H 1S 0.03339 -0.34344 -0.08313 -0.10520 0.01890 29 14 H 1S -0.36829 0.02094 -0.04425 -0.10991 0.06916 11 12 13 14 15 O O O O O Eigenvalues -- -0.49098 -0.46618 -0.46054 -0.35293 -0.28164 1 1 N 1S 0.03989 -0.05369 -0.05200 -0.20442 -0.00983 2 1PX -0.06917 0.13546 -0.27353 -0.37611 -0.05945 3 1PY 0.07088 0.14120 0.07842 -0.16397 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-0.29186 -0.01524 0.10634 -0.40519 24 12 C 1S -0.00349 -0.01062 0.04298 -0.03582 0.05226 25 1PX 0.30980 -0.18857 0.00251 0.17332 0.13212 26 1PY 0.01626 -0.04265 -0.23204 0.16572 0.44705 27 1PZ -0.06700 0.12107 0.15661 -0.03685 0.52155 28 13 H 1S 0.08062 0.33186 -0.01638 0.13628 0.06889 29 14 H 1S -0.10020 0.12693 0.23002 -0.23874 0.01244 16 17 18 19 20 V V V V V Eigenvalues -- 0.01505 0.11744 0.16554 0.17557 0.19372 1 1 N 1S 0.11839 0.48669 0.01099 0.02287 0.00140 2 1PX 0.05140 -0.12352 0.05740 0.29692 0.43090 3 1PY 0.09323 -0.19561 -0.09194 -0.03103 0.06701 4 1PZ -0.31989 0.23165 0.11868 0.19480 0.16956 5 2 H 1S -0.11433 -0.44201 0.04920 -0.01828 -0.06809 6 3 C 1S 0.00502 0.00513 0.20851 -0.04820 -0.01278 7 1PX -0.00077 -0.03466 0.57878 -0.12579 -0.00077 8 1PY 0.02125 -0.00634 0.03210 0.05617 0.23075 9 1PZ -0.02376 0.00368 -0.26173 0.09507 0.10758 10 4 H 1S -0.09667 0.00007 0.10307 -0.02946 -0.00581 11 5 H 1S 0.08595 0.02629 0.07712 -0.09316 -0.23651 12 6 H 1S 0.02278 -0.09061 0.08864 0.06864 0.24363 13 7 C 1S -0.00343 0.05306 -0.02349 -0.16337 0.10865 14 1PX -0.00600 -0.07211 0.08451 0.49256 -0.35434 15 1PY -0.01856 -0.00597 -0.01512 -0.04075 -0.05894 16 1PZ -0.02994 0.03132 -0.01477 -0.17089 0.16109 17 8 H 1S 0.09824 -0.02776 -0.01480 -0.10186 0.04781 18 9 H 1S -0.04239 0.05377 0.01321 -0.03257 0.13759 19 10 H 1S -0.06910 -0.06939 -0.04920 -0.11490 -0.01425 20 11 C 1S 0.08510 -0.22911 -0.33214 0.20916 0.17009 21 1PX 0.27372 -0.30453 0.52733 0.00752 0.14134 22 1PY -0.40535 -0.27415 0.04095 0.19851 0.26791 23 1PZ 0.41286 -0.11287 -0.23733 0.13846 0.12570 24 12 C 1S -0.09551 -0.23810 -0.04209 0.09603 -0.42010 25 1PX 0.27576 0.18295 0.16159 0.58651 -0.14387 26 1PY 0.26519 -0.30853 -0.10818 -0.15898 -0.17636 27 1PZ 0.50053 0.07880 0.03836 -0.11871 0.16462 28 13 H 1S -0.01849 0.08493 0.01267 0.06204 0.09047 29 14 H 1S 0.01226 0.03129 -0.02518 0.06208 0.08879 21 22 23 24 25 V V V V V Eigenvalues -- 0.20590 0.20889 0.21775 0.22192 0.22980 1 1 N 1S 0.02190 -0.01658 0.01288 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0.02084 0.05129 -0.01000 0.00784 22 1PY -0.00415 0.12583 0.06384 0.03313 0.30318 23 1PZ 0.07564 -0.05481 0.04908 0.00298 0.39304 24 12 C 1S 0.15483 -0.10668 -0.22602 -0.06696 0.07232 25 1PX -0.04098 -0.00117 0.08659 0.01162 -0.07370 26 1PY 0.08681 -0.07840 0.13150 -0.03043 0.02778 27 1PZ -0.07364 0.04037 -0.12298 -0.09370 -0.02937 28 13 H 1S 0.29388 -0.06528 0.06639 0.01974 0.64223 29 14 H 1S -0.02841 0.01574 0.37487 0.09880 -0.04784 26 27 28 29 V V V V Eigenvalues -- 0.23871 0.24367 0.25664 0.25874 1 1 N 1S -0.03669 -0.03362 0.02743 -0.02657 2 1PX -0.12170 0.01066 -0.04706 0.10649 3 1PY -0.04831 -0.20582 0.45130 -0.31619 4 1PZ -0.03890 -0.05028 0.14866 -0.13838 5 2 H 1S 0.04812 0.22930 -0.44307 0.34383 6 3 C 1S -0.13294 0.58684 0.16121 -0.12854 7 1PX 0.06041 -0.17802 -0.01643 0.00712 8 1PY 0.02448 -0.01070 -0.02121 0.00259 9 1PZ -0.01613 0.07713 0.00728 -0.01152 10 4 H 1S 0.08351 -0.38826 -0.09340 0.07487 11 5 H 1S 0.07602 -0.38363 -0.06757 0.06143 12 6 H 1S 0.11057 -0.39411 -0.09487 0.06427 13 7 C 1S 0.13284 0.03631 0.39473 0.49321 14 1PX 0.08982 -0.01553 0.14298 0.08425 15 1PY -0.25968 -0.02637 -0.00214 0.06362 16 1PZ 0.15713 -0.00031 -0.02602 -0.10243 17 8 H 1S -0.10576 -0.03528 -0.24535 -0.31732 18 9 H 1S 0.14137 0.00133 -0.26334 -0.36779 19 10 H 1S -0.32244 -0.02609 -0.27031 -0.23938 20 11 C 1S -0.06850 -0.08468 0.15458 -0.11737 21 1PX -0.05024 0.06394 0.19992 -0.14906 22 1PY -0.05033 -0.03714 0.04082 0.01907 23 1PZ 0.01175 -0.06347 -0.08487 0.09789 24 12 C 1S -0.25818 -0.13338 0.10037 -0.07678 25 1PX 0.05316 0.05709 -0.18144 -0.07230 26 1PY 0.38159 0.04598 0.05709 -0.14687 27 1PZ -0.30162 -0.00848 -0.05165 0.19331 28 13 H 1S 0.03243 -0.00016 -0.15355 0.16479 29 14 H 1S 0.60045 0.14778 -0.03347 -0.13811 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.48581 2 1PX 0.10548 1.21554 3 1PY 0.11699 0.04703 1.11082 4 1PZ -0.18073 -0.20473 -0.07528 1.40571 5 2 H 1S 0.51836 -0.18425 0.65070 0.39634 0.75597 6 3 C 1S 0.00678 0.04608 0.00911 -0.04492 -0.01462 7 1PX 0.01106 0.07021 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C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84447 12 6 H 1S 0.00000 0.84048 13 7 C 1S 0.00000 0.00000 1.07540 14 1PX 0.00000 0.00000 0.00000 1.04668 15 1PY 0.00000 0.00000 0.00000 0.00000 1.17108 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.14816 17 8 H 1S 0.00000 0.84773 18 9 H 1S 0.00000 0.00000 0.84571 19 10 H 1S 0.00000 0.00000 0.00000 0.85004 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.10984 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.91071 22 1PY 0.00000 1.05759 23 1PZ 0.00000 0.00000 1.07786 24 12 C 1S 0.00000 0.00000 0.00000 1.10029 25 1PX 0.00000 0.00000 0.00000 0.00000 0.88139 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 1.12235 27 1PZ 0.00000 1.07539 28 13 H 1S 0.00000 0.00000 0.84116 29 14 H 1S 0.00000 0.00000 0.00000 0.86059 Gross orbital populations: 1 1 1 N 1S 1.48581 2 1PX 1.21554 3 1PY 1.11082 4 1PZ 1.40571 5 2 H 1S 0.75597 6 3 C 1S 1.07939 7 1PX 1.06847 8 1PY 1.17298 9 1PZ 1.15745 10 4 H 1S 0.84093 11 5 H 1S 0.84447 12 6 H 1S 0.84048 13 7 C 1S 1.07540 14 1PX 1.04668 15 1PY 1.17108 16 1PZ 1.14816 17 8 H 1S 0.84773 18 9 H 1S 0.84571 19 10 H 1S 0.85004 20 11 C 1S 1.10984 21 1PX 0.91071 22 1PY 1.05759 23 1PZ 1.07786 24 12 C 1S 1.10029 25 1PX 0.88139 26 1PY 1.12235 27 1PZ 1.07539 28 13 H 1S 0.84116 29 14 H 1S 0.86059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.217879 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.755975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.478283 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840933 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840478 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.441328 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845715 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179423 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 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.841159 0.000000 14 H 0.000000 0.860586 Mulliken charges: 1 1 N -0.217879 2 H 0.244025 3 C -0.478283 4 H 0.159067 5 H 0.155532 6 H 0.159522 7 C -0.441328 8 H 0.152270 9 H 0.154285 10 H 0.149957 11 C -0.156000 12 C -0.179423 13 H 0.158841 14 H 0.139414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.026146 3 C -0.004163 7 C 0.015185 11 C 0.002841 12 C -0.040009 APT charges: 1 1 N -0.217879 2 H 0.244025 3 C -0.478283 4 H 0.159067 5 H 0.155532 6 H 0.159522 7 C -0.441328 8 H 0.152270 9 H 0.154285 10 H 0.149957 11 C -0.156000 12 C -0.179423 13 H 0.158841 14 H 0.139414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.026146 3 C -0.004163 7 C 0.015185 11 C 0.002841 12 C -0.040009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7675 Y= 0.2072 Z= 0.6004 Tot= 0.9962 N-N= 1.158187166825D+02 E-N=-1.941301409042D+02 KE=-1.846515549200D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182586 -1.036393 2 O -0.967706 -0.985241 3 O -0.933377 -0.939539 4 O -0.787414 -0.765386 5 O -0.742146 -0.744202 6 O -0.617456 -0.593159 7 O -0.594712 -0.563072 8 O -0.540237 -0.511123 9 O -0.518857 -0.503671 10 O -0.504226 -0.500149 11 O -0.490980 -0.484143 12 O -0.466185 -0.464124 13 O -0.460540 -0.468594 14 O -0.352932 -0.358546 15 O -0.281636 -0.315235 16 V 0.015054 -0.259112 17 V 0.117441 -0.215980 18 V 0.165544 -0.159027 19 V 0.175566 -0.149235 20 V 0.193724 -0.173140 21 V 0.205899 -0.219496 22 V 0.208886 -0.209441 23 V 0.217754 -0.225152 24 V 0.221916 -0.215486 25 V 0.229797 -0.209481 26 V 0.238712 -0.207298 27 V 0.243667 -0.224080 28 V 0.256642 -0.176459 29 V 0.258739 -0.195885 Total kinetic energy from orbitals=-1.846515549200D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.918 0.229 23.433 12.747 -0.161 20.745 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001827 -0.000001190 0.000001148 2 1 -0.000000273 -0.000001580 -0.000001335 3 6 0.000000576 -0.000000470 0.000000458 4 1 -0.000000110 -0.000000047 -0.000000026 5 1 0.000000486 0.000000020 -0.000000223 6 1 -0.000000322 -0.000000070 -0.000000189 7 6 -0.000000598 -0.000000537 -0.000000152 8 1 0.000000006 -0.000000106 0.000000095 9 1 -0.000000053 0.000000176 0.000000052 10 1 0.000000268 -0.000000063 0.000000241 11 6 0.000000777 0.000003011 0.000000884 12 6 0.000002329 0.000001498 -0.000000030 13 1 -0.000000474 -0.000000433 -0.000000787 14 1 -0.000000785 -0.000000210 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003011 RMS 0.000000877 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 0.1694 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 7 0 0.015960 0.766389 -0.064671 2 1 0 -0.173651 1.649151 0.377801 3 6 0 -2.293126 -0.215675 0.144562 4 1 0 -2.267118 -0.643249 1.158733 5 1 0 -2.751428 0.780160 0.223630 6 1 0 -2.973559 -0.840073 -0.449363 7 6 0 2.310089 -0.197947 -0.079243 8 1 0 2.401880 -0.810904 -0.989249 9 1 0 2.662753 0.810375 -0.337374 10 1 0 3.000379 -0.613250 0.666746 11 6 0 -0.932903 -0.164370 -0.445548 12 6 0 0.914545 -0.196258 0.418531 13 1 0 -0.720122 -0.782457 -1.312591 14 1 0 0.615722 -0.979364 1.104172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005486 0.000000 3 C 2.517957 2.832694 0.000000 4 H 2.948939 3.201181 1.100926 0.000000 5 H 2.782399 2.724675 1.099082 1.770612 0.000000 6 H 3.415543 3.836655 1.098002 1.767419 1.768450 7 C 2.488611 3.128837 4.608687 4.762531 5.164047 8 H 3.005880 3.814978 4.866509 5.142128 5.528033 9 H 2.661168 3.043058 5.083875 5.353035 5.443252 10 H 3.368253 3.908505 5.334036 5.290507 5.934747 11 C 1.382650 2.131485 1.483600 2.140834 2.155683 12 C 1.402722 2.142747 3.219409 3.297071 3.798781 13 H 2.120859 3.011441 2.217855 2.918906 2.987968 14 H 2.184849 2.838982 3.156813 2.902881 3.899869 6 7 8 9 10 6 H 0.000000 7 C 5.335378 0.000000 8 H 5.402562 1.101024 0.000000 9 H 5.874056 1.098962 1.766789 0.000000 10 H 6.081536 1.097942 1.771888 1.774530 0.000000 11 C 2.149620 3.263788 3.440116 3.727006 4.112104 12 C 4.035480 1.481663 2.138177 2.154282 2.141540 13 H 2.413806 3.323399 3.138830 3.864195 4.217645 14 H 3.913542 2.209517 2.757019 3.077590 2.451931 11 12 13 14 11 C 0.000000 12 C 2.039784 0.000000 13 H 1.085850 2.452050 0.000000 14 H 2.337539 1.082891 2.768392 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.4713412 2.4845290 2.4045745 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7907361413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.004809 -0.033561 0.010376 Rot= 1.000000 0.000286 -0.000046 0.000037 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.799280858930E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.12D-02 Max=1.65D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.70D-03 Max=3.23D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.05D-04 Max=4.68D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.50D-04 Max=1.31D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.39D-05 Max=1.58D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.95D-06 Max=2.31D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.19D-07 Max=2.47D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=9.01D-08 Max=6.71D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=6.76D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=9.47D-09 NDo= 45 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 7 -0.000497317 -0.002975387 0.001078778 2 1 0.000296605 -0.000143001 -0.000554401 3 6 -0.001459331 0.000898996 -0.000302030 4 1 -0.000036449 0.000031872 -0.000041867 5 1 -0.000148785 0.000049460 0.000040095 6 1 -0.000124321 0.000061893 -0.000011456 7 6 0.001550610 0.000895746 0.000246193 8 1 0.000072862 0.000043020 0.000027993 9 1 0.000163789 0.000055616 0.000001864 10 1 0.000141428 0.000051389 0.000001760 11 6 -0.001925473 0.000810930 -0.000612744 12 6 0.001865789 0.000686290 0.000307160 13 1 -0.000050790 -0.000280224 0.000435337 14 1 0.000151382 -0.000186601 -0.000616682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975387 RMS 0.000795555 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 = 0.000000671 at pt 1 Maximum DWI gradient std dev = 0.049262727 at pt 41 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 = 0.16940 NET REACTION COORDINATE UP TO THIS POINT = 0.16940 # 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 7 0 0.014084 0.754950 -0.061132 2 1 0 -0.160076 1.653032 0.354582 3 6 0 -2.299233 -0.211756 0.143187 4 1 0 -2.269011 -0.641593 1.156779 5 1 0 -2.758868 0.782909 0.225636 6 1 0 -2.979841 -0.836788 -0.449950 7 6 0 2.316582 -0.194005 -0.078207 8 1 0 2.405772 -0.808629 -0.987846 9 1 0 2.670903 0.813185 -0.337140 10 1 0 3.007259 -0.610529 0.666952 11 6 0 -0.941505 -0.160776 -0.447547 12 6 0 0.923227 -0.193049 0.419264 13 1 0 -0.720097 -0.800424 -1.296660 14 1 0 0.619331 -0.996438 1.080086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004838 0.000000 3 C 2.515492 2.845719 0.000000 4 H 2.940436 3.218141 1.101382 0.000000 5 H 2.787881 2.743622 1.098827 1.770931 0.000000 6 H 3.412975 3.846758 1.098045 1.767756 1.768803 7 C 2.490443 3.119725 4.621156 4.770030 5.177535 8 H 3.003956 3.800719 4.875712 5.145961 5.538866 9 H 2.671752 3.032863 5.097398 5.361988 5.458941 10 H 3.369530 3.905546 5.347168 5.299048 5.948499 11 C 1.378776 2.131653 1.481550 2.137128 2.155580 12 C 1.398579 2.141435 3.234319 3.306887 3.814159 13 H 2.117720 3.009928 2.216610 2.905809 2.996817 14 H 2.176250 2.855437 3.164099 2.911067 3.912593 6 7 8 9 10 6 H 0.000000 7 C 5.348220 0.000000 8 H 5.412481 1.101436 0.000000 9 H 5.887787 1.098645 1.767482 0.000000 10 H 6.094590 1.098084 1.771832 1.774345 0.000000 11 C 2.147512 3.279124 3.451942 3.743031 4.127605 12 C 4.050169 1.479499 2.134675 2.153839 2.139820 13 H 2.413438 3.327731 3.141097 3.875989 4.217228 14 H 3.914146 2.205948 2.739159 3.080944 2.453937 11 12 13 14 11 C 0.000000 12 C 2.056606 0.000000 13 H 1.085893 2.452307 0.000000 14 H 2.338419 1.083731 2.735217 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.6832947 2.4702618 2.3928395 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7651656516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000482 -0.000374 -0.000730 Rot= 1.000000 0.000367 -0.000045 0.000033 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.794955809988E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.15D-02 Max=1.70D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.68D-03 Max=3.30D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.24D-04 Max=4.56D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.52D-04 Max=1.32D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.43D-05 Max=1.66D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.97D-06 Max=2.38D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.14D-07 Max=2.37D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.97D-08 Max=6.53D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=6.38D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=9.23D-09 NDo= 45 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 7 -0.000952209 -0.005728889 0.002038600 2 1 0.000546031 -0.000102114 -0.000994942 3 6 -0.002764760 0.001760372 -0.000600189 4 1 -0.000078858 0.000065017 -0.000077280 5 1 -0.000277954 0.000104193 0.000071446 6 1 -0.000237242 0.000126262 -0.000025419 7 6 0.002942508 0.001768675 0.000464219 8 1 0.000152417 0.000089659 0.000051581 9 1 0.000306798 0.000111588 0.000010036 10 1 0.000262240 0.000105009 0.000008996 11 6 -0.003702347 0.001495427 -0.001021789 12 6 0.003640245 0.001289443 0.000347081 13 1 -0.000061359 -0.000596824 0.000734878 14 1 0.000224490 -0.000487818 -0.001007219 ------------------------------------------------------------------- Cartesian Forces: Max 0.005728889 RMS 0.001519041 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 = 0.000000929 at pt 13 Maximum DWI gradient std dev = 0.029054193 at pt 23 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 0.33876 # 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 7 0 0.012236 0.743557 -0.057307 2 1 0 -0.146163 1.656412 0.330114 3 6 0 -2.305424 -0.207724 0.141804 4 1 0 -2.271221 -0.639813 1.154780 5 1 0 -2.766229 0.785834 0.227477 6 1 0 -2.986185 -0.833281 -0.450682 7 6 0 2.323175 -0.189939 -0.077166 8 1 0 2.410044 -0.806121 -0.986461 9 1 0 2.679022 0.816203 -0.336738 10 1 0 3.014140 -0.607603 0.667279 11 6 0 -0.949913 -0.157349 -0.449533 12 6 0 0.931604 -0.190077 0.419671 13 1 0 -0.720614 -0.818633 -1.279926 14 1 0 0.623848 -1.012606 1.056341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004236 0.000000 3 C 2.513190 2.858823 0.000000 4 H 2.932071 3.235521 1.101813 0.000000 5 H 2.793341 2.762822 1.098562 1.771269 0.000000 6 H 3.410526 3.856675 1.098088 1.768082 1.769128 7 C 2.492438 3.110067 4.633809 4.777924 5.191047 8 H 3.002385 3.785714 4.885355 5.150419 5.549934 9 H 2.682370 3.021972 5.110981 5.371174 5.474488 10 H 3.370770 3.902174 5.360391 5.307894 5.962195 11 C 1.375210 2.131570 1.479739 2.133647 2.155677 12 C 1.394424 2.139889 3.248980 3.316736 3.829270 13 H 2.114782 3.008001 2.214983 2.892085 3.005182 14 H 2.167577 2.871234 3.172515 2.920632 3.926070 6 7 8 9 10 6 H 0.000000 7 C 5.361223 0.000000 8 H 5.422830 1.101836 0.000000 9 H 5.901555 1.098328 1.768169 0.000000 10 H 6.107756 1.098215 1.771778 1.774141 0.000000 11 C 2.145528 3.294362 3.463886 3.758949 4.142912 12 C 4.064517 1.477605 2.131315 2.153653 2.138363 13 H 2.412607 3.332647 3.144407 3.888421 4.217170 14 H 3.916072 2.202120 2.721429 3.083659 2.455381 11 12 13 14 11 C 0.000000 12 C 2.072847 0.000000 13 H 1.086014 2.452251 0.000000 14 H 2.340053 1.084720 2.702470 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.8996368 2.4560675 2.3810529 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7379923394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000500 -0.000343 -0.000738 Rot= 1.000000 0.000418 -0.000044 0.000031 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.788141059734E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.18D-02 Max=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.74D-03 Max=3.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.40D-04 Max=4.43D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.53D-04 Max=1.31D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.46D-05 Max=1.69D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.95D-06 Max=2.40D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.07D-07 Max=3.53D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.82D-08 Max=6.29D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.25D-08 Max=5.95D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=8.91D-09 NDo= 45 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 7 -0.001328556 -0.008106238 0.003024823 2 1 0.000769678 -0.000080148 -0.001417301 3 6 -0.003945626 0.002571372 -0.000863768 4 1 -0.000130184 0.000099547 -0.000109779 5 1 -0.000386429 0.000159838 0.000091211 6 1 -0.000338961 0.000192297 -0.000043837 7 6 0.004207007 0.002594288 0.000657601 8 1 0.000239234 0.000140365 0.000071839 9 1 0.000429875 0.000169542 0.000024919 10 1 0.000367323 0.000160978 0.000021382 11 6 -0.005150345 0.002006781 -0.001357440 12 6 0.005033514 0.001682111 0.000208866 13 1 -0.000093459 -0.000884005 0.001018605 14 1 0.000326930 -0.000706728 -0.001327121 ------------------------------------------------------------------- Cartesian Forces: Max 0.008106238 RMS 0.002141734 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 = 0.000001025 at pt 27 Maximum DWI gradient std dev = 0.017504831 at pt 12 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 0.50812 # 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 7 0 0.010422 0.732225 -0.053188 2 1 0 -0.131967 1.659180 0.304458 3 6 0 -2.311726 -0.203545 0.140406 4 1 0 -2.273860 -0.637860 1.152737 5 1 0 -2.773479 0.789002 0.229110 6 1 0 -2.992644 -0.829480 -0.451584 7 6 0 2.329895 -0.185712 -0.076117 8 1 0 2.414823 -0.803316 -0.985098 9 1 0 2.687093 0.819494 -0.336125 10 1 0 3.021033 -0.604406 0.667767 11 6 0 -0.958123 -0.154139 -0.451478 12 6 0 0.939672 -0.187411 0.419687 13 1 0 -0.721765 -0.837040 -1.262436 14 1 0 0.629325 -1.027769 1.033230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003708 0.000000 3 C 2.511079 2.871934 0.000000 4 H 2.923924 3.253256 1.102215 0.000000 5 H 2.798754 2.782170 1.098287 1.771622 0.000000 6 H 3.408232 3.866329 1.098133 1.768393 1.769424 7 C 2.494612 3.099876 4.646703 4.786343 5.204581 8 H 3.001248 3.770011 4.895585 5.155722 5.561318 9 H 2.692997 3.010402 5.124635 5.380673 5.489833 10 H 3.371964 3.898362 5.373744 5.317162 5.975816 11 C 1.371990 2.131220 1.478177 2.130412 2.155976 12 C 1.390269 2.138127 3.263411 3.326718 3.844112 13 H 2.112101 3.005683 2.212975 2.877800 3.013014 14 H 2.158917 2.886238 3.182179 2.931688 3.940348 6 7 8 9 10 6 H 0.000000 7 C 5.374461 0.000000 8 H 5.433785 1.102222 0.000000 9 H 5.915391 1.098013 1.768843 0.000000 10 H 6.121104 1.098335 1.771728 1.773924 0.000000 11 C 2.143679 3.309526 3.476054 3.774767 4.158021 12 C 4.078538 1.475989 2.128105 2.153738 2.137169 13 H 2.411312 3.338295 3.149007 3.901598 4.217623 14 H 3.919521 2.198102 2.704077 3.085761 2.456231 11 12 13 14 11 C 0.000000 12 C 2.088460 0.000000 13 H 1.086219 2.451924 0.000000 14 H 2.342558 1.085796 2.670563 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.1206974 2.4418965 2.3691756 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7085781422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000515 -0.000303 -0.000739 Rot= 1.000000 0.000471 -0.000041 0.000029 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779205690071E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.21D-02 Max=1.77D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.78D-03 Max=3.36D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.52D-04 Max=4.52D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.53D-04 Max=1.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.47D-05 Max=1.66D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.91D-06 Max=2.33D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.97D-07 Max=3.95D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.59D-08 Max=5.87D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.26D-08 Max=5.60D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=8.51D-09 NDo= 45 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 7 -0.001614996 -0.010042171 0.003981510 2 1 0.000962481 -0.000090219 -0.001804749 3 6 -0.004986530 0.003318614 -0.001090681 4 1 -0.000192050 0.000135785 -0.000137983 5 1 -0.000471736 0.000216999 0.000098989 6 1 -0.000429558 0.000260008 -0.000065701 7 6 0.005322574 0.003363753 0.000825810 8 1 0.000333409 0.000195415 0.000087545 9 1 0.000529482 0.000229653 0.000046062 10 1 0.000455923 0.000219443 0.000038334 11 6 -0.006276149 0.002319908 -0.001606018 12 6 0.006068999 0.001858258 -0.000091306 13 1 -0.000145998 -0.001127909 0.001278556 14 1 0.000444147 -0.000857535 -0.001560368 ------------------------------------------------------------------- Cartesian Forces: Max 0.010042171 RMS 0.002655602 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 = 0.000001085 at pt 27 Maximum DWI gradient std dev = 0.013130831 at pt 12 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 0.67748 # 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 7 0 0.008658 0.720982 -0.048792 2 1 0 -0.117557 1.661190 0.277743 3 6 0 -2.318158 -0.199199 0.138991 4 1 0 -2.277022 -0.635699 1.150656 5 1 0 -2.780585 0.792467 0.230501 6 1 0 -2.999257 -0.825330 -0.452668 7 6 0 2.336757 -0.181298 -0.075052 8 1 0 2.420205 -0.800157 -0.983766 9 1 0 2.695083 0.823113 -0.335272 10 1 0 3.027948 -0.600885 0.668441 11 6 0 -0.966139 -0.151193 -0.453352 12 6 0 0.947437 -0.185106 0.419277 13 1 0 -0.723624 -0.855573 -1.244247 14 1 0 0.635738 -1.041933 1.010962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003268 0.000000 3 C 2.509197 2.884952 0.000000 4 H 2.916091 3.271233 1.102583 0.000000 5 H 2.804103 2.801541 1.098005 1.771982 0.000000 6 H 3.406134 3.875627 1.098179 1.768681 1.769691 7 C 2.496967 3.089156 4.659868 4.795393 5.218120 8 H 3.000599 3.753647 4.906507 5.162048 5.573070 9 H 2.703586 2.998183 5.138349 5.390541 5.504905 10 H 3.373110 3.894077 5.387255 5.326955 5.989348 11 C 1.369156 2.130569 1.476865 2.127439 2.156470 12 C 1.386142 2.136131 3.277632 3.336928 3.858684 13 H 2.109710 3.002977 2.210591 2.863031 3.020266 14 H 2.150390 2.900334 3.193123 2.944267 3.955428 6 7 8 9 10 6 H 0.000000 7 C 5.387989 0.000000 8 H 5.445481 1.102592 0.000000 9 H 5.929305 1.097703 1.769494 0.000000 10 H 6.134694 1.098445 1.771680 1.773700 0.000000 11 C 2.141969 3.324627 3.488527 3.790483 4.172934 12 C 4.092258 1.474647 2.125055 2.154092 2.136231 13 H 2.409568 3.344786 3.155088 3.915582 4.218713 14 H 3.924579 2.193988 2.687325 3.087335 2.456524 11 12 13 14 11 C 0.000000 12 C 2.103427 0.000000 13 H 1.086499 2.451384 0.000000 14 H 2.345985 1.086923 2.639803 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.3464797 2.4277162 2.3571819 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6763616772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000526 -0.000257 -0.000733 Rot= 1.000000 0.000523 -0.000038 0.000027 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.768541399406E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.24D-02 Max=1.80D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.81D-03 Max=3.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.61D-04 Max=4.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.52D-04 Max=1.28D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.46D-05 Max=1.56D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.86D-06 Max=2.18D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.86D-07 Max=3.40D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.29D-08 Max=5.32D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.27D-08 Max=6.01D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=7.90D-09 NDo= 45 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 7 -0.001803590 -0.011515455 0.004842702 2 1 0.001115758 -0.000133742 -0.002133443 3 6 -0.005878268 0.003994593 -0.001280421 4 1 -0.000264734 0.000173922 -0.000161004 5 1 -0.000532585 0.000275777 0.000094935 6 1 -0.000509382 0.000329120 -0.000090129 7 6 0.006274304 0.004070742 0.000969047 8 1 0.000434287 0.000254633 0.000098389 9 1 0.000603624 0.000291815 0.000073078 10 1 0.000527719 0.000280181 0.000059451 11 6 -0.007095308 0.002429675 -0.001748911 12 6 0.006777281 0.001817229 -0.000522742 13 1 -0.000215600 -0.001321480 0.001504089 14 1 0.000566494 -0.000947010 -0.001705041 ------------------------------------------------------------------- Cartesian Forces: Max 0.011515455 RMS 0.003059310 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 = 0.000001118 at pt 27 Maximum DWI gradient std dev = 0.010877300 at pt 12 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 0.84684 # 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 7 0 0.006962 0.709853 -0.044161 2 1 0 -0.103053 1.662267 0.250229 3 6 0 -2.324740 -0.194663 0.137555 4 1 0 -2.280813 -0.633285 1.148546 5 1 0 -2.787512 0.796290 0.231615 6 1 0 -3.006075 -0.820766 -0.453952 7 6 0 2.343774 -0.176664 -0.073968 8 1 0 2.426290 -0.796581 -0.982474 9 1 0 2.702952 0.827123 -0.334140 10 1 0 3.034899 -0.596980 0.669327 11 6 0 -0.973968 -0.148559 -0.455114 12 6 0 0.954916 -0.183216 0.418414 13 1 0 -0.726256 -0.874157 -1.225424 14 1 0 0.643054 -1.055136 0.989708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002927 0.000000 3 C 2.507589 2.897719 0.000000 4 H 2.908691 3.289251 1.102915 0.000000 5 H 2.809379 2.820741 1.097722 1.772341 0.000000 6 H 3.404279 3.884438 1.098228 1.768942 1.769927 7 C 2.499497 3.077943 4.673337 4.805189 5.231645 8 H 3.000487 3.736719 4.918237 5.169597 5.585247 9 H 2.714075 2.985401 5.152109 5.400839 5.519622 10 H 3.374208 3.889291 5.400960 5.337393 6.002771 11 C 1.366740 2.129576 1.475793 2.124742 2.157146 12 C 1.382086 2.133867 3.291679 3.347476 3.872995 13 H 2.107624 2.999897 2.207844 2.847877 3.026901 14 H 2.142121 2.913380 3.205367 2.958409 3.971305 6 7 8 9 10 6 H 0.000000 7 C 5.401864 0.000000 8 H 5.458068 1.102946 0.000000 9 H 5.943306 1.097400 1.770111 0.000000 10 H 6.148594 1.098547 1.771635 1.773472 0.000000 11 C 2.140402 3.339681 3.501399 3.806092 4.187656 12 C 4.105720 1.473570 2.122180 2.154705 2.135530 13 H 2.407404 3.352227 3.162845 3.930421 4.220568 14 H 3.931313 2.189878 2.671383 3.088471 2.456314 11 12 13 14 11 C 0.000000 12 C 2.117745 0.000000 13 H 1.086845 2.450702 0.000000 14 H 2.350351 1.088062 2.610474 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.5770966 2.4134884 2.3450425 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6407823119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000530 -0.000205 -0.000718 Rot= 1.000000 0.000570 -0.000033 0.000025 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756548689489E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.26D-02 Max=1.83D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.83D-03 Max=3.33D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.67D-04 Max=4.75D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.51D-04 Max=1.26D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.44D-05 Max=1.36D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.80D-06 Max=1.94D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.75D-07 Max=2.73D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=7.93D-08 Max=4.66D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.27D-08 Max=6.92D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=7.42D-09 NDo= 45 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 7 -0.001888847 -0.012529626 0.005534754 2 1 0.001220268 -0.000208491 -0.002377152 3 6 -0.006615818 0.004595601 -0.001433523 4 1 -0.000347627 0.000213974 -0.000178158 5 1 -0.000568759 0.000336074 0.000079699 6 1 -0.000578763 0.000399251 -0.000116232 7 6 0.007050869 0.004710131 0.001088266 8 1 0.000540361 0.000317476 0.000104364 9 1 0.000651061 0.000355665 0.000105425 10 1 0.000582834 0.000342790 0.000084071 11 6 -0.007631182 0.002341735 -0.001767832 12 6 0.007198557 0.001572382 -0.001044483 13 1 -0.000297564 -0.001460956 0.001686473 14 1 0.000684611 -0.000986008 -0.001765671 ------------------------------------------------------------------- Cartesian Forces: Max 0.012529626 RMS 0.003355290 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 = 0.000001127 at pt 27 Maximum DWI gradient std dev = 0.009509708 at pt 25 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 1.01621 # 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 7 0 0.005359 0.698856 -0.039366 2 1 0 -0.088641 1.662222 0.222337 3 6 0 -2.331496 -0.189902 0.136093 4 1 0 -2.285353 -0.630566 1.146420 5 1 0 -2.794220 0.800545 0.232409 6 1 0 -3.013152 -0.815710 -0.455455 7 6 0 2.350958 -0.171775 -0.072855 8 1 0 2.433193 -0.792512 -0.981233 9 1 0 2.710651 0.831597 -0.332686 10 1 0 3.041902 -0.592619 0.670450 11 6 0 -0.981621 -0.146292 -0.456708 12 6 0 0.962131 -0.181799 0.417085 13 1 0 -0.729721 -0.892710 -1.206049 14 1 0 0.651229 -1.067454 0.969591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002696 0.000000 3 C 2.506305 2.910017 0.000000 4 H 2.901863 3.307015 1.103211 0.000000 5 H 2.814576 2.839498 1.097440 1.772692 0.000000 6 H 3.402711 3.892597 1.098280 1.769172 1.770132 7 C 2.502191 3.066321 4.687149 4.815860 5.245136 8 H 3.000945 3.719401 4.930904 5.178591 5.597910 9 H 2.724383 2.972208 5.165894 5.411629 5.533886 10 H 3.375254 3.883994 5.414899 5.348611 6.016071 11 C 1.364763 2.128200 1.474950 2.122323 2.157984 12 C 1.378155 2.131305 3.305601 3.358492 3.887065 13 H 2.105842 2.996488 2.204760 2.832458 3.032891 14 H 2.134243 2.925222 3.218923 2.974165 3.987979 6 7 8 9 10 6 H 0.000000 7 C 5.416153 0.000000 8 H 5.471713 1.103280 0.000000 9 H 5.957399 1.097108 1.770685 0.000000 10 H 6.162882 1.098643 1.771593 1.773245 0.000000 11 C 2.138981 3.354710 3.514781 3.821586 4.202194 12 C 4.118985 1.472747 2.119501 2.155562 2.135045 13 H 2.404866 3.360723 3.172476 3.946156 4.223321 14 H 3.939774 2.185867 2.656445 3.089261 2.455661 11 12 13 14 11 C 0.000000 12 C 2.131419 0.000000 13 H 1.087247 2.449962 0.000000 14 H 2.355646 1.089178 2.582822 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 18.8128439 2.3991702 2.3327242 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6012928914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000526 -0.000148 -0.000691 Rot= 1.000000 0.000608 -0.000027 0.000023 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.743625515754E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=1.86D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.84D-03 Max=3.29D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.71D-04 Max=4.83D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.51D-04 Max=1.24D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.40D-05 Max=1.24D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.73D-06 Max=1.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.62D-07 Max=2.88D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.53D-08 Max=4.78D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.25D-08 Max=7.41D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.90D-09 Max=7.91D-09 NDo= 45 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 7 -0.001868965 -0.013112684 0.005983311 2 1 0.001267427 -0.000307713 -0.002510232 3 6 -0.007198379 0.005121582 -0.001551101 4 1 -0.000439385 0.000255842 -0.000189039 5 1 -0.000581004 0.000397575 0.000054364 6 1 -0.000637976 0.000469920 -0.000143159 7 6 0.007644950 0.005277943 0.001185128 8 1 0.000649311 0.000383125 0.000105799 9 1 0.000671289 0.000420577 0.000142415 10 1 0.000621818 0.000406674 0.000111282 11 6 -0.007911680 0.002070997 -0.001646507 12 6 0.007378380 0.001148264 -0.001608232 13 1 -0.000386429 -0.001545298 0.001819096 14 1 0.000790641 -0.000986804 -0.001753127 ------------------------------------------------------------------- Cartesian Forces: Max 0.013112684 RMS 0.003549277 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 = 0.000001107 at pt 27 Maximum DWI gradient std dev = 0.008545467 at pt 25 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 1.18556 # 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 7 0 0.003874 0.687999 -0.034510 2 1 0 -0.074576 1.660882 0.194661 3 6 0 -2.338455 -0.184875 0.134598 4 1 0 -2.290778 -0.627478 1.144289 5 1 0 -2.800665 0.805317 0.232836 6 1 0 -3.020548 -0.810071 -0.457199 7 6 0 2.358324 -0.166587 -0.071706 8 1 0 2.441035 -0.787865 -0.980050 9 1 0 2.718112 0.836621 -0.330856 10 1 0 3.048975 -0.587718 0.671841 11 6 0 -0.989111 -0.144447 -0.458060 12 6 0 0.969114 -0.180916 0.415284 13 1 0 -0.734072 -0.911147 -1.186215 14 1 0 0.660221 -1.078998 0.950675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002584 0.000000 3 C 2.505397 2.921571 0.000000 4 H 2.895769 3.324144 1.103471 0.000000 5 H 2.819694 2.857448 1.097163 1.773029 0.000000 6 H 3.401472 3.899908 1.098337 1.769370 1.770303 7 C 2.505022 3.054439 4.701343 4.827547 5.258565 8 H 3.001995 3.701973 4.944650 5.189277 5.611126 9 H 2.734410 2.958831 5.179670 5.422972 5.547578 10 H 3.376244 3.878205 5.429118 5.360760 6.029225 11 C 1.363225 2.126414 1.474316 2.120183 2.158961 12 C 1.374415 2.128422 3.319460 3.370128 3.900920 13 H 2.104343 2.992840 2.201378 2.816923 3.038217 14 H 2.126890 2.935715 3.233806 2.991613 4.005454 6 7 8 9 10 6 H 0.000000 7 C 5.430924 0.000000 8 H 5.486598 1.103592 0.000000 9 H 5.971581 1.096829 1.771208 0.000000 10 H 6.177644 1.098733 1.771552 1.773024 0.000000 11 C 2.137707 3.369730 3.528790 3.836950 4.216552 12 C 4.132126 1.472164 2.117049 2.156641 2.134744 13 H 2.402010 3.370372 3.184181 3.962816 4.227106 14 H 3.949999 2.182043 2.642680 3.089795 2.454639 11 12 13 14 11 C 0.000000 12 C 2.144460 0.000000 13 H 1.087697 2.449261 0.000000 14 H 2.361825 1.090234 2.557055 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.0542425 2.3847180 2.3201919 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.5573945706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000513 -0.000083 -0.000650 Rot= 1.000000 0.000631 -0.000020 0.000020 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.730153249760E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.84D-03 Max=3.25D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.74D-04 Max=4.88D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.51D-04 Max=1.22D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.35D-05 Max=1.21D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.65D-06 Max=1.49D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.47D-07 Max=2.93D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.16D-08 Max=4.89D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.23D-08 Max=7.59D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=8.36D-09 NDo= 45 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 7 -0.001749197 -0.013317672 0.006128983 2 1 0.001252049 -0.000419426 -0.002514146 3 6 -0.007628989 0.005575959 -0.001634833 4 1 -0.000537854 0.000299317 -0.000193590 5 1 -0.000570906 0.000459741 0.000020371 6 1 -0.000687124 0.000540550 -0.000170159 7 6 0.008053748 0.005771597 0.001262099 8 1 0.000758020 0.000450512 0.000103354 9 1 0.000664643 0.000485659 0.000183180 10 1 0.000645601 0.000471022 0.000139961 11 6 -0.007967063 0.001640794 -0.001374302 12 6 0.007364766 0.000580023 -0.002165193 13 1 -0.000476324 -0.001576218 0.001897628 14 1 0.000878631 -0.000961858 -0.001683352 ------------------------------------------------------------------- Cartesian Forces: Max 0.013317672 RMS 0.003650991 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 = 0.000001043 at pt 28 Maximum DWI gradient std dev = 0.007789975 at pt 71 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 1.35492 # 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 7 0 0.002541 0.677282 -0.029728 2 1 0 -0.061179 1.658128 0.167956 3 6 0 -2.345644 -0.179534 0.133064 4 1 0 -2.297234 -0.623949 1.142170 5 1 0 -2.806791 0.810704 0.232841 6 1 0 -3.028323 -0.803742 -0.459215 7 6 0 2.365875 -0.161055 -0.070511 8 1 0 2.449941 -0.782543 -0.978934 9 1 0 2.725251 0.842289 -0.328591 10 1 0 3.056133 -0.582183 0.673531 11 6 0 -0.996444 -0.143093 -0.459078 12 6 0 0.975900 -0.180628 0.413019 13 1 0 -0.739353 -0.929369 -1.166056 14 1 0 0.669980 -1.089905 0.932966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002595 0.000000 3 C 2.504916 2.932064 0.000000 4 H 2.890591 3.340196 1.103696 0.000000 5 H 2.824728 2.874147 1.096897 1.773346 0.000000 6 H 3.400592 3.906160 1.098399 1.769534 1.770439 7 C 2.507952 3.042512 4.715951 4.840398 5.271888 8 H 3.003639 3.684827 4.959615 5.201913 5.624949 9 H 2.744029 2.945563 5.193382 5.434919 5.560547 10 H 3.377167 3.871980 5.443659 5.374003 6.042203 11 C 1.362104 2.124215 1.473872 2.118318 2.160054 12 C 1.370935 2.125232 3.333321 3.382544 3.914582 13 H 2.103088 2.989088 2.197756 2.801461 3.042871 14 H 2.120190 2.944744 3.250016 3.010854 4.023732 6 7 8 9 10 6 H 0.000000 7 C 5.446238 0.000000 8 H 5.502902 1.103877 0.000000 9 H 5.985824 1.096565 1.771671 0.000000 10 H 6.192964 1.098820 1.771512 1.772809 0.000000 11 C 2.136583 3.384744 3.543545 3.852144 4.230719 12 C 4.145221 1.471807 2.114859 2.157909 2.134592 13 H 2.398914 3.381267 3.198151 3.980402 4.232060 14 H 3.962007 2.178483 2.630227 3.090152 2.453327 11 12 13 14 11 C 0.000000 12 C 2.156873 0.000000 13 H 1.088184 2.448711 0.000000 14 H 2.368799 1.091199 2.533355 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.3019861 2.3701009 2.3074192 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.5087307974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000487 -0.000009 -0.000591 Rot= 1.000000 0.000634 -0.000011 0.000017 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716475197466E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.89D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.83D-03 Max=3.21D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.76D-04 Max=4.91D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.51D-04 Max=1.19D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.29D-05 Max=1.15D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.57D-06 Max=1.47D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.30D-07 Max=2.87D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.92D-08 Max=4.89D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=7.60D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=8.76D-09 NDo= 45 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 7 -0.001545756 -0.013220980 0.005948700 2 1 0.001175948 -0.000527686 -0.002386014 3 6 -0.007913786 0.005965192 -0.001687267 4 1 -0.000640048 0.000344078 -0.000192225 5 1 -0.000540879 0.000521797 -0.000020511 6 1 -0.000726066 0.000610417 -0.000196618 7 6 0.008280216 0.006190475 0.001322443 8 1 0.000862628 0.000518309 0.000098013 9 1 0.000632606 0.000549684 0.000226597 10 1 0.000655479 0.000534742 0.000168825 11 6 -0.007829496 0.001082375 -0.000952205 12 6 0.007205719 -0.000087012 -0.002674588 13 1 -0.000561299 -0.001558595 0.001920727 14 1 0.000944732 -0.000922797 -0.001575877 ------------------------------------------------------------------- Cartesian Forces: Max 0.013220980 RMS 0.003675299 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 = 0.000000927 at pt 28 Maximum DWI gradient std dev = 0.007102757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 1.52426 # 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 7 0 0.001387 0.666698 -0.025178 2 1 0 -0.048802 1.653934 0.143064 3 6 0 -2.353074 -0.173829 0.131487 4 1 0 -2.304866 -0.619900 1.140082 5 1 0 -2.812523 0.816806 0.232364 6 1 0 -3.036518 -0.796616 -0.461532 7 6 0 2.373600 -0.155137 -0.069259 8 1 0 2.460014 -0.776450 -0.977889 9 1 0 2.731951 0.848693 -0.325828 10 1 0 3.063376 -0.575924 0.675547 11 6 0 -1.003610 -0.142299 -0.459651 12 6 0 0.982516 -0.180991 0.410304 13 1 0 -0.745583 -0.947244 -1.145760 14 1 0 0.680438 -1.100326 0.916411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002726 0.000000 3 C 2.504898 2.941177 0.000000 4 H 2.886514 3.354726 1.103887 0.000000 5 H 2.829655 2.889102 1.096644 1.773638 0.000000 6 H 3.400082 3.911160 1.098467 1.769663 1.770535 7 C 2.510926 3.030817 4.730971 4.854539 5.285027 8 H 3.005858 3.668441 4.975910 5.216741 5.639399 9 H 2.753088 2.932722 5.206935 5.447493 5.572592 10 H 3.378003 3.865418 5.458535 5.388483 6.054940 11 C 1.361345 2.121645 1.473598 2.116723 2.161234 12 C 1.367785 2.121788 3.347230 3.395893 3.928050 13 H 2.102017 2.985414 2.193982 2.786322 3.046857 14 H 2.114255 2.952254 3.267521 3.031975 4.042782 6 7 8 9 10 6 H 0.000000 7 C 5.462119 0.000000 8 H 5.520769 1.104131 0.000000 9 H 6.000057 1.096321 1.772068 0.000000 10 H 6.208893 1.098904 1.771471 1.772605 0.000000 11 C 2.135614 3.399722 3.559130 3.867091 4.244653 12 C 4.158332 1.471654 2.112973 2.159320 2.134550 13 H 2.395671 3.393462 3.214529 3.998865 4.238302 14 H 3.975767 2.175253 2.619191 3.090395 2.451817 11 12 13 14 11 C 0.000000 12 C 2.168643 0.000000 13 H 1.088696 2.448429 0.000000 14 H 2.376421 1.092049 2.511875 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.5567464 2.3553232 2.2944078 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.4552448771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000448 0.000078 -0.000517 Rot= 1.000000 0.000614 -0.000001 0.000013 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.702868452415E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.32D-02 Max=1.90D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.83D-03 Max=3.17D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.77D-04 Max=4.93D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.50D-04 Max=1.17D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.23D-05 Max=1.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.49D-06 Max=1.76D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.10D-07 Max=2.67D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.62D-08 Max=4.78D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.11D-08 Max=7.61D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=9.12D-09 NDo= 45 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 7 -0.001286597 -0.012914733 0.005472342 2 1 0.001050176 -0.000616974 -0.002144510 3 6 -0.008061590 0.006297744 -0.001712356 4 1 -0.000742119 0.000389685 -0.000185907 5 1 -0.000493944 0.000582652 -0.000066230 6 1 -0.000754423 0.000678545 -0.000222053 7 6 0.008334954 0.006536614 0.001369983 8 1 0.000958784 0.000584937 0.000091024 9 1 0.000578212 0.000611073 0.000271203 10 1 0.000653111 0.000596429 0.000196538 11 6 -0.007534753 0.000434238 -0.000398541 12 6 0.006946595 -0.000799627 -0.003110958 13 1 -0.000635799 -0.001501057 0.001891192 14 1 0.000987394 -0.000879527 -0.001451725 ------------------------------------------------------------------- Cartesian Forces: Max 0.012914733 RMS 0.003642316 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 = 0.000000764 at pt 28 Maximum DWI gradient std dev = 0.006317542 at pt 47 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 = 0.16933 NET REACTION COORDINATE UP TO THIS POINT = 1.69359 # 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 7 0 0.000435 0.656241 -0.021014 2 1 0 -0.037774 1.648397 0.120786 3 6 0 -2.360730 -0.167721 0.129868 4 1 0 -2.313781 -0.615256 1.138047 5 1 0 -2.817762 0.823709 0.231345 6 1 0 -3.045138 -0.788599 -0.464176 7 6 0 2.381456 -0.148808 -0.067942 8 1 0 2.471305 -0.769509 -0.976920 9 1 0 2.738072 0.855906 -0.322511 10 1 0 3.070681 -0.568867 0.677906 11 6 0 -1.010575 -0.142136 -0.459670 12 6 0 0.988976 -0.182043 0.407166 13 1 0 -0.752732 -0.964609 -1.125586 14 1 0 0.691489 -1.110412 0.900900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002966 0.000000 3 C 2.505351 2.948643 0.000000 4 H 2.883699 3.367365 1.104046 0.000000 5 H 2.834425 2.901839 1.096408 1.773902 0.000000 6 H 3.399922 3.914763 1.098540 1.769760 1.770589 7 C 2.513875 3.019642 4.746348 4.870034 5.297851 8 H 3.008607 3.653313 4.993565 5.233920 5.654421 9 H 2.761416 2.920594 5.220176 5.460655 5.583465 10 H 3.378726 3.858644 5.473709 5.404286 6.067326 11 C 1.360870 2.118792 1.473475 2.115393 2.162471 12 C 1.365017 2.118192 3.361195 3.410287 3.941282 13 H 2.101070 2.982014 2.190171 2.771814 3.050195 14 H 2.109157 2.958281 3.286214 3.055006 4.062508 6 7 8 9 10 6 H 0.000000 7 C 5.478526 0.000000 8 H 5.540253 1.104347 0.000000 9 H 6.014148 1.096098 1.772396 0.000000 10 H 6.225422 1.098986 1.771428 1.772411 0.000000 11 C 2.134802 3.414582 3.575560 3.881656 4.258266 12 C 4.171477 1.471677 2.111424 2.160811 2.134580 13 H 2.392397 3.406945 3.233354 4.018073 4.245902 14 H 3.991162 2.172401 2.609630 3.090573 2.450215 11 12 13 14 11 C 0.000000 12 C 2.179725 0.000000 13 H 1.089214 2.448527 0.000000 14 H 2.384478 1.092767 2.492725 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 19.8188722 2.3404490 2.2812096 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.3973638508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000396 0.000178 -0.000431 Rot= 1.000000 0.000569 0.000011 0.000009 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.689518896174E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.90D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.82D-03 Max=3.13D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.78D-04 Max=5.05D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.50D-04 Max=1.16D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.18D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.42D-06 Max=2.08D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.88D-07 Max=2.33D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.60D-08 Max=4.57D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=7.71D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=9.43D-09 NDo= 45 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 7 -0.001006468 -0.012492532 0.004781678 2 1 0.000893570 -0.000677730 -0.001827714 3 6 -0.008084049 0.006582561 -0.001715705 4 1 -0.000839584 0.000435548 -0.000176111 5 1 -0.000433694 0.000640942 -0.000114496 6 1 -0.000771843 0.000743696 -0.000246056 7 6 0.008237855 0.006815281 0.001408606 8 1 0.001042202 0.000648634 0.000083747 9 1 0.000506294 0.000667978 0.000315188 10 1 0.000640490 0.000654421 0.000221876 11 6 -0.007124303 -0.000260354 0.000249173 12 6 0.006627415 -0.001503119 -0.003466762 13 1 -0.000695431 -0.001415851 0.001817072 14 1 0.001007545 -0.000839475 -0.001330497 ------------------------------------------------------------------- Cartesian Forces: Max 0.012492532 RMS 0.003574965 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 = 0.000000582 at pt 28 Maximum DWI gradient std dev = 0.005414043 at pt 47 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 = 0.16931 NET REACTION COORDINATE UP TO THIS POINT = 1.86290 # 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 7 0 -0.000308 0.645914 -0.017362 2 1 0 -0.028330 1.641724 0.101727 3 6 0 -2.368559 -0.161194 0.128210 4 1 0 -2.324017 -0.609962 1.136090 5 1 0 -2.822391 0.831461 0.229736 6 1 0 -3.054134 -0.779643 -0.467163 7 6 0 2.389367 -0.142069 -0.066555 8 1 0 2.483778 -0.761682 -0.976023 9 1 0 2.743460 0.863953 -0.318615 10 1 0 3.077994 -0.560981 0.680609 11 6 0 -1.017288 -0.142657 -0.459043 12 6 0 0.995274 -0.183790 0.403640 13 1 0 -0.760710 -0.981292 -1.105839 14 1 0 0.702987 -1.120297 0.886267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003297 0.000000 3 C 2.506238 2.954300 0.000000 4 H 2.882239 3.377895 1.104173 0.000000 5 H 2.838950 2.911990 1.096192 1.774136 0.000000 6 H 3.400058 3.916905 1.098618 1.769825 1.770602 7 C 2.516720 3.009235 4.761949 4.886847 5.310176 8 H 3.011817 3.639862 5.012494 5.253469 5.669867 9 H 2.768855 2.909371 5.232908 5.474296 5.592892 10 H 3.379305 3.851787 5.489072 5.421400 6.079204 11 C 1.360579 2.115777 1.473481 2.114324 2.163728 12 C 1.362656 2.114573 3.375166 3.425755 3.954180 13 H 2.100189 2.979061 2.186462 2.758271 3.052927 14 H 2.104916 2.962953 3.305892 3.079871 4.082730 6 7 8 9 10 6 H 0.000000 7 C 5.495334 0.000000 8 H 5.561271 1.104521 0.000000 9 H 6.027900 1.095900 1.772656 0.000000 10 H 6.242450 1.099067 1.771384 1.772230 0.000000 11 C 2.134142 3.429190 3.592759 3.895665 4.271432 12 C 4.184620 1.471842 2.110231 2.162307 2.134645 13 H 2.389219 3.421606 3.254501 4.037804 4.254844 14 H 4.007964 2.169949 2.601528 3.090716 2.448630 11 12 13 14 11 C 0.000000 12 C 2.190049 0.000000 13 H 1.089718 2.449084 0.000000 14 H 2.392694 1.093347 2.475927 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.0881212 2.3256108 2.2679366 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.3360907683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000335 0.000290 -0.000340 Rot= 1.000000 0.000501 0.000023 0.000005 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676513595137E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.90D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.81D-03 Max=3.09D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.79D-04 Max=5.23D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.50D-04 Max=1.14D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.36D-06 Max=2.14D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.84D-07 Max=2.27D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.66D-08 Max=4.84D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.83D-09 Max=7.79D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000738127 -0.012033247 0.003987454 2 1 0.000727632 -0.000709503 -0.001482220 3 6 -0.007996429 0.006827461 -0.001704134 4 1 -0.000927940 0.000480938 -0.000164590 5 1 -0.000364099 0.000695155 -0.000162911 6 1 -0.000778426 0.000804470 -0.000268198 7 6 0.008017858 0.007034808 0.001441641 8 1 0.001109563 0.000707701 0.000077412 9 1 0.000423157 0.000718567 0.000356592 10 1 0.000619848 0.000707042 0.000243931 11 6 -0.006644467 -0.000958170 0.000939405 12 6 0.006280920 -0.002150980 -0.003748880 13 1 -0.000738003 -0.001317103 0.001711563 14 1 0.001008512 -0.000807140 -0.001227066 ------------------------------------------------------------------- Cartesian Forces: Max 0.012033247 RMS 0.003494356 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 = 0.000000414 at pt 28 Maximum DWI gradient std dev = 0.004452354 at pt 35 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 = 0.16930 NET REACTION COORDINATE UP TO THIS POINT = 2.03221 # 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 7 0 -0.000851 0.635726 -0.014292 2 1 0 -0.020564 1.634190 0.086162 3 6 0 -2.376471 -0.154260 0.126522 4 1 0 -2.335518 -0.603996 1.134231 5 1 0 -2.826294 0.840059 0.227517 6 1 0 -3.063408 -0.769755 -0.470487 7 6 0 2.397232 -0.134948 -0.065098 8 1 0 2.497299 -0.752987 -0.975192 9 1 0 2.747988 0.872804 -0.314147 10 1 0 3.085235 -0.552293 0.683633 11 6 0 -1.023688 -0.143885 -0.457719 12 6 0 1.001390 -0.186196 0.399768 13 1 0 -0.769364 -0.997158 -1.086809 14 1 0 0.714752 -1.130093 0.872300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003698 0.000000 3 C 2.507485 2.958121 0.000000 4 H 2.882132 3.386286 1.104272 0.000000 5 H 2.843124 2.919374 1.095998 1.774341 0.000000 6 H 3.400404 3.917615 1.098698 1.769864 1.770575 7 C 2.519389 2.999745 4.777587 4.904826 5.321794 8 H 3.015395 3.628322 5.032483 5.275224 5.685504 9 H 2.775290 2.899110 5.244915 5.488239 5.600633 10 H 3.379705 3.844953 5.504456 5.439694 6.090390 11 C 1.360374 2.112727 1.473590 2.113505 2.164967 12 C 1.360693 2.111053 3.389045 3.442230 3.966615 13 H 2.099337 2.976668 2.182989 2.745984 3.055123 14 H 2.101487 2.966473 3.326274 3.106370 4.103200 6 7 8 9 10 6 H 0.000000 7 C 5.512342 0.000000 8 H 5.583590 1.104652 0.000000 9 H 6.041090 1.095728 1.772856 0.000000 10 H 6.259800 1.099146 1.771340 1.772061 0.000000 11 C 2.133620 3.443389 3.610559 3.908940 4.284008 12 C 4.197674 1.472108 2.109387 2.163738 2.134717 13 H 2.386253 3.437242 3.277677 4.057774 4.265009 14 H 4.025844 2.167894 2.594785 3.090841 2.447169 11 12 13 14 11 C 0.000000 12 C 2.199549 0.000000 13 H 1.090187 2.450131 0.000000 14 H 2.400777 1.093796 2.461378 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3635934 2.3109894 2.2547461 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.2728910900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000270 0.000407 -0.000254 Rot= 1.000000 0.000418 0.000036 0.000001 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663857324649E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.89D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.79D-03 Max=3.06D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.79D-04 Max=5.37D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.49D-04 Max=1.13D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.11D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.31D-06 Max=2.10D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.92D-07 Max=2.20D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=6.72D-08 Max=5.01D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.99D-09 Max=7.46D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000504779 -0.011590554 0.003196025 2 1 0.000570522 -0.000719283 -0.001149354 3 6 -0.007818010 0.007038230 -0.001684499 4 1 -0.001003525 0.000525047 -0.000152996 5 1 -0.000289201 0.000743898 -0.000209220 6 1 -0.000775076 0.000859569 -0.000288001 7 6 0.007709511 0.007205381 0.001471404 8 1 0.001159344 0.000760833 0.000072836 9 1 0.000335515 0.000761483 0.000393700 10 1 0.000593484 0.000752970 0.000262270 11 6 -0.006140983 -0.001622136 0.001618013 12 6 0.005931859 -0.002713463 -0.003971596 13 1 -0.000763980 -0.001217870 0.001590720 14 1 0.000995320 -0.000784105 -0.001149301 ------------------------------------------------------------------- Cartesian Forces: Max 0.011590554 RMS 0.003415545 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 = 0.000000283 at pt 28 Maximum DWI gradient std dev = 0.003551562 at pt 35 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 = 0.16930 NET REACTION COORDINATE UP TO THIS POINT = 2.20151 # 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 7 0 -0.001218 0.625686 -0.011808 2 1 0 -0.014415 1.626070 0.074017 3 6 0 -2.384359 -0.146955 0.124814 4 1 0 -2.348137 -0.597366 1.132480 5 1 0 -2.829379 0.849447 0.224703 6 1 0 -3.072830 -0.758998 -0.474125 7 6 0 2.404947 -0.127498 -0.063574 8 1 0 2.511664 -0.743488 -0.974411 9 1 0 2.751575 0.882373 -0.309155 10 1 0 3.092317 -0.542878 0.686939 11 6 0 -1.029733 -0.145805 -0.455703 12 6 0 1.007300 -0.189192 0.395600 13 1 0 -0.778511 -1.012150 -1.068694 14 1 0 0.726613 -1.139882 0.858766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004146 0.000000 3 C 2.508984 2.960208 0.000000 4 H 2.883276 3.392679 1.104342 0.000000 5 H 2.846841 2.924016 1.095827 1.774519 0.000000 6 H 3.400865 3.917003 1.098779 1.769882 1.770515 7 C 2.521824 2.991195 4.793050 4.923732 5.332513 8 H 3.019241 3.618713 5.053236 5.298868 5.701057 9 H 2.780679 2.889742 5.256013 5.502273 5.606527 10 H 3.379904 3.838202 5.519667 5.458939 6.100714 11 C 1.360178 2.109742 1.473775 2.112917 2.166149 12 C 1.359087 2.107723 3.402714 3.459560 3.978452 13 H 2.098499 2.974867 2.179857 2.735131 3.056874 14 H 2.098777 2.969081 3.347049 3.134220 4.123657 6 7 8 9 10 6 H 0.000000 7 C 5.529321 0.000000 8 H 5.606879 1.104743 0.000000 9 H 6.053512 1.095582 1.773005 0.000000 10 H 6.277246 1.099221 1.771295 1.771905 0.000000 11 C 2.133211 3.457040 3.628743 3.921341 4.295881 12 C 4.210529 1.472435 2.108859 2.165047 2.134776 13 H 2.383590 3.453590 3.302471 4.077698 4.276187 14 H 4.044433 2.166204 2.589222 3.090959 2.445914 11 12 13 14 11 C 0.000000 12 C 2.208190 0.000000 13 H 1.090608 2.451640 0.000000 14 H 2.408478 1.094129 2.448840 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6439128 2.2967716 2.2418048 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.2093871296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000206 0.000522 -0.000180 Rot= 1.000000 0.000329 0.000048 -0.000002 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.651505436274E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.34D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.78D-03 Max=3.02D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.79D-04 Max=5.48D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.49D-04 Max=1.12D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.09D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.27D-06 Max=2.04D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.13D-07 Max=2.02D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.78D-08 Max=5.07D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=6.21D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=7.11D-09 NDo= 45 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 7 -0.000317536 -0.011192575 0.002483885 2 1 0.000433545 -0.000716373 -0.000856166 3 6 -0.007570807 0.007218712 -0.001662468 4 1 -0.001064229 0.000567103 -0.000142543 5 1 -0.000212703 0.000786175 -0.000251614 6 1 -0.000763493 0.000908084 -0.000305009 7 6 0.007347239 0.007337193 0.001499104 8 1 0.001192107 0.000807374 0.000070315 9 1 0.000249163 0.000796179 0.000425429 10 1 0.000563540 0.000791542 0.000276946 11 6 -0.005651497 -0.002226254 0.002240638 12 6 0.005597224 -0.003180054 -0.004150128 13 1 -0.000776010 -0.001127490 0.001469706 14 1 0.000973458 -0.000769616 -0.001098094 ------------------------------------------------------------------- Cartesian Forces: Max 0.011192575 RMS 0.003346180 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 = 0.000000192 at pt 33 Maximum DWI gradient std dev = 0.002822262 at pt 35 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 = 0.16931 NET REACTION COORDINATE UP TO THIS POINT = 2.37082 # 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 7 0 -0.001443 0.615797 -0.009860 2 1 0 -0.009706 1.617592 0.064940 3 6 0 -2.392123 -0.139330 0.123093 4 1 0 -2.361672 -0.590107 1.130835 5 1 0 -2.831595 0.859532 0.221336 6 1 0 -3.082269 -0.747473 -0.478035 7 6 0 2.412426 -0.119776 -0.061990 8 1 0 2.526638 -0.733281 -0.973662 9 1 0 2.754204 0.892544 -0.303709 10 1 0 3.099165 -0.532842 0.690481 11 6 0 -1.035403 -0.148366 -0.453046 12 6 0 1.012986 -0.192691 0.391182 13 1 0 -0.787968 -1.026300 -1.051567 14 1 0 0.738430 -1.149719 0.845447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.004617 0.000000 3 C 2.510625 2.960754 0.000000 4 H 2.885493 3.397325 1.104388 0.000000 5 H 2.850020 2.926119 1.095680 1.774675 0.000000 6 H 3.401350 3.915227 1.098861 1.769883 1.770430 7 C 2.523995 2.983501 4.808151 4.943284 5.342197 8 H 3.023263 3.610863 5.074431 5.324001 5.716269 9 H 2.785055 2.881110 5.266080 5.516191 5.610518 10 H 3.379884 3.831545 5.534529 5.478862 6.110050 11 C 1.359938 2.106887 1.474010 2.112535 2.167246 12 C 1.357776 2.104627 3.416062 3.477549 3.989590 13 H 2.097679 2.973625 2.177120 2.725745 3.058277 14 H 2.096666 2.971010 3.367943 3.163107 4.143873 6 7 8 9 10 6 H 0.000000 7 C 5.546059 0.000000 8 H 5.630780 1.104798 0.000000 9 H 6.065020 1.095459 1.773113 0.000000 10 H 6.294571 1.099294 1.771252 1.771760 0.000000 11 C 2.132889 3.470052 3.647094 3.932800 4.306985 12 C 4.223084 1.472791 2.108596 2.166206 2.134812 13 H 2.381282 3.470385 3.328444 4.097346 4.288127 14 H 4.063391 2.164829 2.584621 3.091074 2.444917 11 12 13 14 11 C 0.000000 12 C 2.215983 0.000000 13 H 1.090972 2.453541 0.000000 14 H 2.415631 1.094367 2.437988 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9275255 2.2831094 2.2292521 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.1470190651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000149 0.000628 -0.000121 Rot= 1.000000 0.000244 0.000058 -0.000003 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.639396867594E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.34D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.76D-03 Max=2.99D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.78D-04 Max=5.58D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.49D-04 Max=1.12D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.11D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.28D-06 Max=1.99D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.25D-07 Max=1.97D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=6.85D-08 Max=5.05D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-08 Max=4.10D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=7.03D-09 NDo= 45 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 7 -0.000177407 -0.010848584 0.001890020 2 1 0.000321097 -0.000708159 -0.000614252 3 6 -0.007276828 0.007371547 -0.001641884 4 1 -0.001109641 0.000606489 -0.000133886 5 1 -0.000137594 0.000821547 -0.000288935 6 1 -0.000745779 0.000949642 -0.000318925 7 6 0.006960045 0.007438897 0.001525107 8 1 0.001210030 0.000847349 0.000069705 9 1 0.000168072 0.000822939 0.000451482 10 1 0.000531814 0.000822812 0.000288357 11 6 -0.005200827 -0.002756916 0.002780210 12 6 0.005287073 -0.003555253 -0.004297061 13 1 -0.000777720 -0.001050746 0.001359568 14 1 0.000947665 -0.000761563 -0.001069506 ------------------------------------------------------------------- Cartesian Forces: Max 0.010848584 RMS 0.003288072 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 = 0.000000133 at pt 28 Maximum DWI gradient std dev = 0.002317429 at pt 47 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 = 0.16933 NET REACTION COORDINATE UP TO THIS POINT = 2.54015 # 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 7 0 -0.001562 0.606055 -0.008362 2 1 0 -0.006199 1.608917 0.058438 3 6 0 -2.399681 -0.131437 0.121363 4 1 0 -2.375905 -0.582269 1.129287 5 1 0 -2.832932 0.870208 0.217482 6 1 0 -3.091619 -0.735292 -0.482169 7 6 0 2.419609 -0.111837 -0.060354 8 1 0 2.542003 -0.722465 -0.972926 9 1 0 2.755908 0.903195 -0.297886 10 1 0 3.105722 -0.522299 0.694211 11 6 0 -1.040706 -0.151498 -0.449831 12 6 0 1.018444 -0.196603 0.386551 13 1 0 -0.797588 -1.039707 -1.035379 14 1 0 0.750114 -1.159631 0.832166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005094 0.000000 3 C 2.512309 2.959990 0.000000 4 H 2.888575 3.400517 1.104412 0.000000 5 H 2.852619 2.925987 1.095554 1.774810 0.000000 6 H 3.401787 3.912465 1.098941 1.769874 1.770327 7 C 2.525894 2.976516 4.822754 4.963215 5.350775 8 H 3.027387 3.604496 5.095785 5.350213 5.730934 9 H 2.788504 2.873020 5.275066 5.529822 5.612648 10 H 3.379646 3.824963 5.548909 5.499193 6.118330 11 C 1.359633 2.104187 1.474271 2.112329 2.168239 12 C 1.356698 2.101774 3.429015 3.495997 3.999970 13 H 2.096891 2.972867 2.174789 2.717740 3.059421 14 H 2.095030 2.972460 3.388751 3.192746 4.163688 6 7 8 9 10 6 H 0.000000 7 C 5.562396 0.000000 8 H 5.654972 1.104823 0.000000 9 H 6.075538 1.095358 1.773190 0.000000 10 H 6.311598 1.099363 1.771211 1.771626 0.000000 11 C 2.132628 3.482391 3.665439 3.943316 4.317313 12 C 4.235266 1.473151 2.108541 2.167208 2.134822 13 H 2.379346 3.487402 3.355207 4.116563 4.300584 14 H 4.082457 2.163718 2.580763 3.091193 2.444200 11 12 13 14 11 C 0.000000 12 C 2.222986 0.000000 13 H 1.091278 2.455744 0.000000 14 H 2.422166 1.094530 2.428475 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2129468 2.2701000 2.2171814 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.0868381591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000100 0.000719 -0.000078 Rot= 1.000000 0.000169 0.000067 -0.000004 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.627475706545E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.34D-02 Max=1.87D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.75D-03 Max=2.96D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.76D-04 Max=5.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.49D-04 Max=1.11D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.12D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.30D-06 Max=1.94D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.34D-07 Max=2.05D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.90D-08 Max=4.98D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-08 Max=4.17D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=6.95D-09 NDo= 45 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 7 -0.000079117 -0.010557043 0.001422732 2 1 0.000232692 -0.000698756 -0.000423831 3 6 -0.006955296 0.007498863 -0.001624806 4 1 -0.001140731 0.000642808 -0.000127213 5 1 -0.000065959 0.000850090 -0.000320715 6 1 -0.000723950 0.000984379 -0.000329712 7 6 0.006568871 0.007516978 0.001549350 8 1 0.001216042 0.000881305 0.000070659 9 1 0.000094257 0.000842600 0.000472203 10 1 0.000499606 0.000847383 0.000297042 11 6 -0.004801057 -0.003210905 0.003227198 12 6 0.005005936 -0.003851543 -0.004421466 13 1 -0.000772608 -0.000988685 0.001266124 14 1 0.000921313 -0.000757474 -0.001057565 ------------------------------------------------------------------- Cartesian Forces: Max 0.010557043 RMS 0.003239875 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 = 0.000000097 at pt 28 Maximum DWI gradient std dev = 0.002019855 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 2.70950 # 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 7 0 -0.001607 0.596447 -0.007222 2 1 0 -0.003652 1.600147 0.053987 3 6 0 -2.406980 -0.123322 0.119627 4 1 0 -2.390632 -0.573902 1.127818 5 1 0 -2.833412 0.881368 0.213210 6 1 0 -3.100799 -0.722563 -0.486481 7 6 0 2.426466 -0.103726 -0.058672 8 1 0 2.557584 -0.711131 -0.972184 9 1 0 2.756748 0.914216 -0.291761 10 1 0 3.111957 -0.511351 0.698090 11 6 0 -1.045671 -0.155124 -0.446150 12 6 0 1.023679 -0.200847 0.381740 13 1 0 -0.807262 -1.052500 -1.020006 14 1 0 0.761624 -1.169626 0.818799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005566 0.000000 3 C 2.513957 2.958148 0.000000 4 H 2.892313 3.402540 1.104418 0.000000 5 H 2.854626 2.923960 1.095447 1.774929 0.000000 6 H 3.402127 3.908888 1.099018 1.769858 1.770214 7 C 2.527534 2.970075 4.836773 4.983298 5.358231 8 H 3.031563 3.599300 5.117076 5.377145 5.744915 9 H 2.791140 2.865284 5.282974 5.543034 5.613018 10 H 3.379195 3.818417 5.562719 5.519698 6.125536 11 C 1.359260 2.101646 1.474543 2.112267 2.169121 12 C 1.355796 2.099145 3.441531 3.514730 4.009582 13 H 2.096149 2.972505 2.172839 2.710953 3.060384 14 H 2.093763 2.973587 3.409346 3.222902 4.183013 6 7 8 9 10 6 H 0.000000 7 C 5.578229 0.000000 8 H 5.679202 1.104825 0.000000 9 H 6.085049 1.095273 1.773244 0.000000 10 H 6.328203 1.099429 1.771174 1.771502 0.000000 11 C 2.132408 3.494069 3.683654 3.952938 4.326899 12 C 4.247036 1.473501 2.108641 2.168063 2.134805 13 H 2.377776 3.504473 3.382456 4.135273 4.313349 14 H 4.101454 2.162821 2.577462 3.091320 2.443760 11 12 13 14 11 C 0.000000 12 C 2.229283 0.000000 13 H 1.091528 2.458160 0.000000 14 H 2.428090 1.094635 2.419985 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4988776 2.2577871 2.2056392 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.0294715970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000062 0.000797 -0.000048 Rot= 1.000000 0.000106 0.000074 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.615699843254E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.34D-02 Max=1.86D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.73D-03 Max=2.92D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.74D-04 Max=5.72D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.48D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.32D-06 Max=1.89D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.40D-07 Max=2.07D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.93D-08 Max=4.88D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=4.23D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=8.31D-09 NDo= 45 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 7 -0.000014694 -0.010311457 0.001071456 2 1 0.000165286 -0.000689906 -0.000278910 3 6 -0.006621142 0.007602678 -0.001611973 4 1 -0.001159289 0.000675887 -0.000122417 5 1 0.000000978 0.000872239 -0.000347044 6 1 -0.000699633 0.001012775 -0.000337585 7 6 0.006186716 0.007575901 0.001571670 8 1 0.001213067 0.000910034 0.000072780 9 1 0.000028230 0.000856241 0.000488297 10 1 0.000467795 0.000866125 0.000303565 11 6 -0.004454668 -0.003591841 0.003585132 12 6 0.004754422 -0.004083442 -0.004529390 13 1 -0.000763441 -0.000940076 0.001190841 14 1 0.000896372 -0.000755158 -0.001056421 ------------------------------------------------------------------- Cartesian Forces: Max 0.010311457 RMS 0.003199204 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= -0.0000300483 Current lowest Hessian eigenvalue = 0.0000123394 Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 28 Maximum DWI gradient std dev = 0.001875064 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 2.87886 # 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 7 0 -0.001603 0.586957 -0.006350 2 1 0 -0.001842 1.591339 0.051112 3 6 0 -2.413988 -0.115025 0.117884 4 1 0 -2.405681 -0.565057 1.126409 5 1 0 -2.833078 0.892915 0.208588 6 1 0 -3.109758 -0.709382 -0.490927 7 6 0 2.432986 -0.095478 -0.056948 8 1 0 2.573247 -0.699354 -0.971423 9 1 0 2.756802 0.925513 -0.285395 10 1 0 3.117854 -0.500084 0.702086 11 6 0 -1.050334 -0.159167 -0.442091 12 6 0 1.028708 -0.205358 0.376771 13 1 0 -0.816923 -1.064812 -1.005293 14 1 0 0.772948 -1.179697 0.805267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006024 0.000000 3 C 2.515515 2.955434 0.000000 4 H 2.896527 3.403638 1.104409 0.000000 5 H 2.856057 2.920359 1.095358 1.775034 0.000000 6 H 3.402343 3.904647 1.099094 1.769839 1.770094 7 C 2.528934 2.964021 4.850166 5.003353 5.364594 8 H 3.035756 3.594988 5.138146 5.404504 5.758134 9 H 2.793078 2.857739 5.289841 5.555737 5.611759 10 H 3.378544 3.811866 5.575916 5.540191 6.131687 11 C 1.358826 2.099252 1.474813 2.112322 2.169894 12 C 1.355022 2.096713 3.453598 3.533605 4.018443 13 H 2.095465 2.972455 2.171230 2.705191 3.061223 14 H 2.092778 2.974507 3.429662 3.253398 4.201806 6 7 8 9 10 6 H 0.000000 7 C 5.593499 0.000000 8 H 5.703291 1.104809 0.000000 9 H 6.093574 1.095202 1.773280 0.000000 10 H 6.344308 1.099492 1.771140 1.771385 0.000000 11 C 2.132217 3.505126 3.701666 3.961738 4.335800 12 C 4.258385 1.473833 2.108853 2.168788 2.134766 13 H 2.376551 3.521488 3.409979 4.153451 4.326260 14 H 4.120282 2.162099 2.574574 3.091461 2.443585 11 12 13 14 11 C 0.000000 12 C 2.234968 0.000000 13 H 1.091728 2.460714 0.000000 14 H 2.433463 1.094696 2.412263 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7842204 2.2461748 2.1946362 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.9752008950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000033 0.000861 -0.000028 Rot= 1.000000 0.000055 0.000080 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604041322598E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.34D-02 Max=1.85D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.71D-03 Max=2.89D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.72D-04 Max=5.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.48D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.02D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.34D-06 Max=1.85D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.44D-07 Max=2.02D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.94D-08 Max=4.75D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=4.28D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=7.99D-09 NDo= 45 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 7 0.000024150 -0.010103839 0.000817199 2 1 0.000115000 -0.000681903 -0.000171263 3 6 -0.006284857 0.007684969 -0.001603300 4 1 -0.001167419 0.000705734 -0.000119269 5 1 0.000062681 0.000888609 -0.000368377 6 1 -0.000673968 0.001035490 -0.000342938 7 6 0.005820382 0.007618656 0.001591994 8 1 0.001203576 0.000934380 0.000075752 9 1 -0.000030408 0.000864896 0.000500584 10 1 0.000436867 0.000879958 0.000308402 11 6 -0.004158505 -0.003907035 0.003864846 12 6 0.004530936 -0.004264257 -0.004624662 13 1 -0.000752181 -0.000902623 0.001132411 14 1 0.000873745 -0.000753034 -0.001061380 ------------------------------------------------------------------- Cartesian Forces: Max 0.010103839 RMS 0.003163779 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 = 0.000000061 at pt 28 Maximum DWI gradient std dev = 0.001824950 at pt 71 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 3.04822 # 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 7 0 -0.001572 0.577566 -0.005672 2 1 0 -0.000587 1.582525 0.049416 3 6 0 -2.420692 -0.106577 0.116132 4 1 0 -2.420914 -0.555776 1.125040 5 1 0 -2.831983 0.904769 0.203678 6 1 0 -3.118465 -0.695829 -0.495473 7 6 0 2.439173 -0.087119 -0.055187 8 1 0 2.588898 -0.687193 -0.970629 9 1 0 2.756141 0.937015 -0.278836 10 1 0 3.123411 -0.488568 0.706175 11 6 0 -1.054735 -0.163563 -0.437730 12 6 0 1.033547 -0.210084 0.371661 13 1 0 -0.826530 -1.076762 -0.991081 14 1 0 0.784098 -1.189829 0.791532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006467 0.000000 3 C 2.516949 2.952021 0.000000 4 H 2.901067 3.404010 1.104389 0.000000 5 H 2.856942 2.915468 1.095283 1.775127 0.000000 6 H 3.402420 3.899867 1.099166 1.769818 1.769971 7 C 2.530118 2.958223 4.862923 5.023249 5.369911 8 H 3.039950 3.591315 5.158892 5.432064 5.770554 9 H 2.794424 2.850260 5.295724 5.567872 5.609010 10 H 3.377705 3.805275 5.588484 5.560532 6.136824 11 C 1.358344 2.096988 1.475077 2.112470 2.170564 12 C 1.354343 2.094450 3.465224 3.552518 4.026591 13 H 2.094849 2.972646 2.169915 2.700270 3.061985 14 H 2.092008 2.975300 3.449678 3.284106 4.220065 6 7 8 9 10 6 H 0.000000 7 C 5.608184 0.000000 8 H 5.727115 1.104781 0.000000 9 H 6.101157 1.095143 1.773302 0.000000 10 H 6.359870 1.099552 1.771109 1.771276 0.000000 11 C 2.132047 3.515619 3.719440 3.969798 4.344082 12 C 4.269318 1.474146 2.109145 2.169404 2.134710 13 H 2.375648 3.538377 3.437635 4.171106 4.339204 14 H 4.138891 2.161522 2.571995 3.091619 2.443654 11 12 13 14 11 C 0.000000 12 C 2.240133 0.000000 13 H 1.091883 2.463348 0.000000 14 H 2.438362 1.094722 2.405123 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.0680387 2.2352424 2.1841603 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.9240690907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= 0.000012 0.000914 -0.000015 Rot= 1.000000 0.000017 0.000084 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.592483368322E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.34D-02 Max=1.84D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.70D-03 Max=2.85D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.69D-04 Max=5.83D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.48D-04 Max=1.09D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.15D-05 Max=1.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.36D-06 Max=1.82D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.47D-07 Max=1.99D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.99D-08 Max=4.61D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.01D-08 Max=4.36D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=7.72D-09 NDo= 45 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 7 0.000044775 -0.009926318 0.000639255 2 1 0.000078052 -0.000674670 -0.000092698 3 6 -0.005953188 0.007747635 -0.001598275 4 1 -0.001167191 0.000732475 -0.000117499 5 1 0.000119072 0.000899876 -0.000385344 6 1 -0.000647671 0.001053221 -0.000346245 7 6 0.005472515 0.007647229 0.001610370 8 1 0.001189468 0.000955092 0.000079332 9 1 -0.000082469 0.000869474 0.000509831 10 1 0.000407041 0.000889712 0.000311948 11 6 -0.003906701 -0.004165002 0.004079854 12 6 0.004332743 -0.004404807 -0.004709642 13 1 -0.000740099 -0.000873822 0.001088264 14 1 0.000853655 -0.000750095 -0.001069151 ------------------------------------------------------------------- Cartesian Forces: Max 0.009926318 RMS 0.003131787 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 = 0.000000053 at pt 28 Maximum DWI gradient std dev = 0.001828193 at pt 71 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 3.21760 # 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 7 0 -0.001527 0.568258 -0.005128 2 1 0 0.000258 1.573717 0.048587 3 6 0 -2.427089 -0.098002 0.114369 4 1 0 -2.436225 -0.546098 1.123694 5 1 0 -2.830181 0.916858 0.198531 6 1 0 -3.126903 -0.681966 -0.500093 7 6 0 2.445037 -0.078669 -0.053392 8 1 0 2.604474 -0.674692 -0.969794 9 1 0 2.754835 0.948663 -0.272121 10 1 0 3.128632 -0.476855 0.710340 11 6 0 -1.058911 -0.168253 -0.433129 12 6 0 1.038216 -0.214986 0.366421 13 1 0 -0.836067 -1.088444 -0.977233 14 1 0 0.795092 -1.200000 0.777578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006894 0.000000 3 C 2.518240 2.948048 0.000000 4 H 2.905819 3.403810 1.104359 0.000000 5 H 2.857321 2.909524 1.095220 1.775209 0.000000 6 H 3.402356 3.894649 1.099235 1.769797 1.769847 7 C 2.531110 2.952579 4.875051 5.042891 5.374241 8 H 3.044133 3.588089 5.179247 5.459659 5.782170 9 H 2.795268 2.842753 5.300681 5.579402 5.604903 10 H 3.376692 3.798616 5.600424 5.580618 6.140997 11 C 1.357828 2.094839 1.475330 2.112690 2.171141 12 C 1.353730 2.092327 3.476428 3.571393 4.034074 13 H 2.094303 2.973020 2.168852 2.696024 3.062703 14 H 2.091403 2.976020 3.469394 3.314935 4.237804 6 7 8 9 10 6 H 0.000000 7 C 5.622279 0.000000 8 H 5.750595 1.104743 0.000000 9 H 6.107845 1.095093 1.773313 0.000000 10 H 6.374868 1.099610 1.771083 1.771173 0.000000 11 C 2.131894 3.525603 3.736962 3.977196 4.351813 12 C 4.279852 1.474439 2.109493 2.169930 2.134642 13 H 2.375040 3.555105 3.465338 4.188265 4.352101 14 H 4.157264 2.161068 2.569654 3.091798 2.443946 11 12 13 14 11 C 0.000000 12 C 2.244863 0.000000 13 H 1.091998 2.466023 0.000000 14 H 2.442876 1.094721 2.398434 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.3495094 2.2249567 2.1741869 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.8759781313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000003 0.000958 -0.000007 Rot= 1.000000 -0.000013 0.000087 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.581016996641E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.83D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.68D-03 Max=2.82D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.65D-04 Max=5.87D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.47D-04 Max=1.08D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.09D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.37D-06 Max=1.78D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.49D-07 Max=2.02D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=7.04D-08 Max=4.46D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.01D-08 Max=4.43D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=7.49D-09 NDo= 45 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 7 0.000053105 -0.009771898 0.000518707 2 1 0.000051198 -0.000667977 -0.000036093 3 6 -0.005630079 0.007792434 -0.001596223 4 1 -0.001160453 0.000756301 -0.000116858 5 1 0.000170351 0.000906698 -0.000398623 6 1 -0.000621159 0.001066626 -0.000347985 7 6 0.005143292 0.007662998 0.001626947 8 1 0.001172107 0.000972779 0.000083357 9 1 -0.000128866 0.000870704 0.000516683 10 1 0.000378373 0.000896079 0.000314507 11 6 -0.003692605 -0.004374176 0.004243533 12 6 0.004156750 -0.004513389 -0.004785828 13 1 -0.000727962 -0.000851364 0.001055523 14 1 0.000835948 -0.000745817 -0.001077647 ------------------------------------------------------------------- Cartesian Forces: Max 0.009771898 RMS 0.003101910 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 = 0.000000047 at pt 27 Maximum DWI gradient std dev = 0.001860060 at pt 25 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 3.38698 # 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 7 0 -0.001477 0.559017 -0.004674 2 1 0 0.000803 1.564921 0.048389 3 6 0 -2.433181 -0.089321 0.112593 4 1 0 -2.451535 -0.536055 1.122356 5 1 0 -2.827725 0.929125 0.193189 6 1 0 -3.135060 -0.667848 -0.504768 7 6 0 2.450590 -0.070142 -0.051565 8 1 0 2.619930 -0.661885 -0.968910 9 1 0 2.752942 0.960413 -0.265277 10 1 0 3.133524 -0.464987 0.714569 11 6 0 -1.062898 -0.173191 -0.428335 12 6 0 1.042736 -0.220032 0.361060 13 1 0 -0.845527 -1.099929 -0.963633 14 1 0 0.805953 -1.210190 0.763406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.007306 0.000000 3 C 2.519381 2.943623 0.000000 4 H 2.910698 3.403156 1.104323 0.000000 5 H 2.857238 2.902719 1.095168 1.775281 0.000000 6 H 3.402152 3.889072 1.099301 1.769776 1.769724 7 C 2.531930 2.947012 4.886567 5.062212 5.377644 8 H 3.048299 3.585163 5.199174 5.487166 5.792991 9 H 2.795685 2.835152 5.304771 5.590306 5.599555 10 H 3.375519 3.791868 5.611747 5.600377 6.144256 11 C 1.357288 2.092787 1.475572 2.112966 2.171637 12 C 1.353166 2.090322 3.487236 3.590177 4.040942 13 H 2.093830 2.973532 2.168003 2.692316 3.063398 14 H 2.090928 2.976702 3.488824 3.345823 4.255048 6 7 8 9 10 6 H 0.000000 7 C 5.635790 0.000000 8 H 5.773680 1.104698 0.000000 9 H 6.113686 1.095050 1.773315 0.000000 10 H 6.389295 1.099665 1.771059 1.771075 0.000000 11 C 2.131756 3.535134 3.754233 3.984003 4.359052 12 C 4.290009 1.474714 2.109881 2.170381 2.134565 13 H 2.374703 3.571654 3.493036 4.204960 4.364901 14 H 4.175403 2.160721 2.567502 3.092001 2.444442 11 12 13 14 11 C 0.000000 12 C 2.249229 0.000000 13 H 1.092080 2.468717 0.000000 14 H 2.447083 1.094696 2.392113 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6278823 2.2152795 2.1646864 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.8307578428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000014 0.000994 -0.000002 Rot= 1.000000 -0.000035 0.000089 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.569638313470E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.83D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.66D-03 Max=2.78D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.62D-04 Max=5.90D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.47D-04 Max=1.08D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.17D-05 Max=1.12D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.38D-06 Max=1.75D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.04D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.06D-08 Max=4.30D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=4.54D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=7.28D-09 NDo= 45 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 7 0.000053650 -0.009634654 0.000439816 2 1 0.000031830 -0.000661616 0.000004311 3 6 -0.005317544 0.007820954 -0.001596462 4 1 -0.001148753 0.000777433 -0.000117128 5 1 0.000216867 0.000909668 -0.000408856 6 1 -0.000594640 0.001076285 -0.000348582 7 6 0.004831628 0.007666959 0.001641927 8 1 0.001152441 0.000987916 0.000087714 9 1 -0.000170455 0.000869153 0.000521646 10 1 0.000350820 0.000899608 0.000316308 11 6 -0.003509828 -0.004542204 0.004367678 12 6 0.003999877 -0.004596187 -0.004854216 13 1 -0.000716195 -0.000833324 0.001031519 14 1 0.000820303 -0.000739991 -0.001085676 ------------------------------------------------------------------- Cartesian Forces: Max 0.009634654 RMS 0.003073216 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 = 0.000000043 at pt 27 Maximum DWI gradient std dev = 0.001907619 at pt 25 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 3.55636 # 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 7 0 -0.001429 0.549830 -0.004278 2 1 0 0.001130 1.556140 0.048646 3 6 0 -2.438977 -0.080550 0.110802 4 1 0 -2.466784 -0.525677 1.121013 5 1 0 -2.824665 0.941523 0.187687 6 1 0 -3.142933 -0.653517 -0.509484 7 6 0 2.455846 -0.061551 -0.049708 8 1 0 2.635238 -0.648799 -0.967971 9 1 0 2.750509 0.972231 -0.258325 10 1 0 3.138096 -0.452997 0.718853 11 6 0 -1.066723 -0.178337 -0.423383 12 6 0 1.047122 -0.225198 0.355585 13 1 0 -0.854913 -1.111269 -0.950189 14 1 0 0.816704 -1.220376 0.749023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.007703 0.000000 3 C 2.520369 2.938832 0.000000 4 H 2.915642 3.402136 1.104282 0.000000 5 H 2.856736 2.895204 1.095125 1.775345 0.000000 6 H 3.401812 3.883197 1.099363 1.769757 1.769602 7 C 2.532597 2.941467 4.897490 5.081170 5.380178 8 H 3.052446 3.582428 5.218650 5.514494 5.803035 9 H 2.795734 2.827414 5.308047 5.600576 5.593071 10 H 3.374195 3.785018 5.622471 5.619759 6.146653 11 C 1.356734 2.090820 1.475803 2.113285 2.172062 12 C 1.352637 2.088414 3.497674 3.608837 4.047241 13 H 2.093427 2.974147 2.167335 2.689038 3.064089 14 H 2.090558 2.977369 3.507989 3.376726 4.271823 6 7 8 9 10 6 H 0.000000 7 C 5.648729 0.000000 8 H 5.796334 1.104648 0.000000 9 H 6.118725 1.095013 1.773308 0.000000 10 H 6.403151 1.099718 1.771038 1.770981 0.000000 11 C 2.131633 3.544258 3.771263 3.990277 4.365849 12 C 4.299809 1.474973 2.110297 2.170772 2.134485 13 H 2.374615 3.588021 3.520703 4.221222 4.377572 14 H 4.193315 2.160470 2.565508 3.092228 2.445125 11 12 13 14 11 C 0.000000 12 C 2.253292 0.000000 13 H 1.092132 2.471418 0.000000 14 H 2.451056 1.094653 2.386112 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9024511 2.2061725 2.1556280 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.7882097629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000021 0.001025 0.000001 Rot= 1.000000 -0.000051 0.000091 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.558346651212E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.82D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.64D-03 Max=2.75D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.57D-04 Max=5.92D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.47D-04 Max=1.07D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.18D-05 Max=1.15D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.38D-06 Max=1.74D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.05D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.08D-08 Max=4.14D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-08 Max=4.75D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=7.09D-09 NDo= 45 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 7 0.000049644 -0.009509728 0.000390218 2 1 0.000017943 -0.000655428 0.000032961 3 6 -0.005016350 0.007834579 -0.001598368 4 1 -0.001133330 0.000796095 -0.000118127 5 1 0.000259029 0.000909313 -0.000416603 6 1 -0.000568209 0.001082693 -0.000348391 7 6 0.004535893 0.007659878 0.001655505 8 1 0.001131107 0.001000851 0.000092335 9 1 -0.000207967 0.000865256 0.000525110 10 1 0.000324287 0.000900721 0.000317526 11 6 -0.003352671 -0.004675665 0.004462014 12 6 0.003859280 -0.004657758 -0.004915539 13 1 -0.000705000 -0.000818199 0.001014000 14 1 0.000806344 -0.000732609 -0.001092642 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509728 RMS 0.003045050 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 = 0.000000040 at pt 27 Maximum DWI gradient std dev = 0.001959104 at pt 25 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 3.72575 # 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 7 0 -0.001385 0.540688 -0.003916 2 1 0 0.001299 1.547371 0.049230 3 6 0 -2.444485 -0.071702 0.108992 4 1 0 -2.481931 -0.514986 1.119653 5 1 0 -2.821046 0.954010 0.182051 6 1 0 -3.150518 -0.639007 -0.514235 7 6 0 2.460818 -0.052907 -0.047820 8 1 0 2.650377 -0.635453 -0.966970 9 1 0 2.747579 0.984087 -0.251280 10 1 0 3.142355 -0.440913 0.723186 11 6 0 -1.070411 -0.183658 -0.418299 12 6 0 1.051390 -0.230464 0.350002 13 1 0 -0.864232 -1.122500 -0.936832 14 1 0 0.827363 -1.230539 0.734441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008089 0.000000 3 C 2.521211 2.933739 0.000000 4 H 2.920610 3.400816 1.104236 0.000000 5 H 2.855854 2.887100 1.095090 1.775401 0.000000 6 H 3.401344 3.877072 1.099423 1.769740 1.769483 7 C 2.533126 2.935905 4.907844 5.099733 5.381896 8 H 3.056571 3.579805 5.237664 5.541579 5.812324 9 H 2.795461 2.819513 5.310557 5.610210 5.585541 10 H 3.372732 3.778058 5.632612 5.638728 6.148234 11 C 1.356173 2.088925 1.476025 2.113638 2.172426 12 C 1.352135 2.086589 3.507767 3.627351 4.053017 13 H 2.093091 2.974840 2.166824 2.686104 3.064787 14 H 2.090273 2.978033 3.526908 3.407614 4.288156 6 7 8 9 10 6 H 0.000000 7 C 5.661108 0.000000 8 H 5.818536 1.104594 0.000000 9 H 6.123000 1.094982 1.773294 0.000000 10 H 6.416439 1.099769 1.771021 1.770892 0.000000 11 C 2.131523 3.553016 3.788063 3.996070 4.372249 12 C 4.309274 1.475220 2.110732 2.171113 2.134405 13 H 2.374754 3.604209 3.548323 4.237083 4.390097 14 H 4.211014 2.160306 2.563651 3.092482 2.445980 11 12 13 14 11 C 0.000000 12 C 2.257104 0.000000 13 H 1.092159 2.474122 0.000000 14 H 2.454856 1.094592 2.380403 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1725351 2.1975997 2.1469823 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.7481326919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000026 0.001051 0.000003 Rot= 1.000000 -0.000062 0.000093 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.547143374897E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.81D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.62D-03 Max=2.71D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.53D-04 Max=5.94D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.47D-04 Max=1.07D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.18D-05 Max=1.18D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.39D-06 Max=1.75D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.06D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=7.10D-08 Max=3.98D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.98D-09 Max=4.85D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000043344 -0.009393202 0.000360609 2 1 0.000008029 -0.000649285 0.000053181 3 6 -0.004726494 0.007834519 -0.001601407 4 1 -0.001115150 0.000812496 -0.000119714 5 1 0.000297251 0.000906077 -0.000422341 6 1 -0.000541894 0.001086258 -0.000347687 7 6 0.004254328 0.007642363 0.001667877 8 1 0.001108537 0.001011841 0.000097161 9 1 -0.000242001 0.000859349 0.000527363 10 1 0.000298676 0.000899742 0.000318288 11 6 -0.003216303 -0.004780062 0.004534197 12 6 0.003732398 -0.004701475 -0.004970387 13 1 -0.000694429 -0.000804868 0.001001172 14 1 0.000793707 -0.000723752 -0.001098312 ------------------------------------------------------------------- Cartesian Forces: Max 0.009393202 RMS 0.003016942 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 = 0.000000037 at pt 27 Maximum DWI gradient std dev = 0.002011823 at pt 25 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 3.89513 # 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 7 0 -0.001349 0.531582 -0.003573 2 1 0 0.001354 1.538615 0.050051 3 6 0 -2.449714 -0.062789 0.107164 4 1 0 -2.496945 -0.504005 1.118268 5 1 0 -2.816906 0.966554 0.176302 6 1 0 -3.157813 -0.624349 -0.519015 7 6 0 2.465517 -0.044217 -0.045904 8 1 0 2.665334 -0.621866 -0.965903 9 1 0 2.744186 0.995959 -0.244154 10 1 0 3.146308 -0.428756 0.727564 11 6 0 -1.073982 -0.189128 -0.413103 12 6 0 1.055555 -0.235815 0.344315 13 1 0 -0.873491 -1.133644 -0.923508 14 1 0 0.837948 -1.240663 0.719670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008463 0.000000 3 C 2.521910 2.928394 0.000000 4 H 2.925571 3.399247 1.104188 0.000000 5 H 2.854632 2.878504 1.095061 1.775449 0.000000 6 H 3.400753 3.870734 1.099479 1.769724 1.769366 7 C 2.533527 2.930300 4.917649 5.117883 5.382846 8 H 3.060672 3.577237 5.256211 5.568373 5.820882 9 H 2.794904 2.811434 5.312341 5.619212 5.577042 10 H 3.371135 3.770982 5.642189 5.657263 6.149042 11 C 1.355610 2.087092 1.476238 2.114016 2.172737 12 C 1.351654 2.084833 3.517540 3.645708 4.058310 13 H 2.092819 2.975590 2.166447 2.683448 3.065498 14 H 2.090060 2.978701 3.545598 3.438467 4.304069 6 7 8 9 10 6 H 0.000000 7 C 5.672938 0.000000 8 H 5.840270 1.104538 0.000000 9 H 6.126544 1.094955 1.773273 0.000000 10 H 6.429165 1.099818 1.771005 1.770805 0.000000 11 C 2.131428 3.561444 3.804646 4.001423 4.378286 12 C 4.318422 1.475457 2.111183 2.171414 2.134328 13 H 2.375104 3.620223 3.575891 4.252567 4.402465 14 H 4.228508 2.160224 2.561914 3.092762 2.446995 11 12 13 14 11 C 0.000000 12 C 2.260705 0.000000 13 H 1.092163 2.476831 0.000000 14 H 2.458530 1.094515 2.374976 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4374680 2.1895281 2.1387224 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.7103359337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000029 0.001074 0.000004 Rot= 1.000000 -0.000071 0.000094 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.536031143990E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.81D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.60D-03 Max=2.68D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.49D-04 Max=5.96D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.47D-04 Max=1.06D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.19D-05 Max=1.21D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.39D-06 Max=1.74D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.07D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.10D-08 Max=3.82D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.91D-09 Max=4.87D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000036233 -0.009281957 0.000344212 2 1 0.000000988 -0.000643104 0.000067400 3 6 -0.004447551 0.007821804 -0.001605135 4 1 -0.001094941 0.000826828 -0.000121774 5 1 0.000331928 0.000900346 -0.000426455 6 1 -0.000515696 0.001087311 -0.000346673 7 6 0.003985283 0.007614919 0.001679178 8 1 0.001085019 0.001021071 0.000102160 9 1 -0.000273032 0.000851686 0.000528617 10 1 0.000273877 0.000896918 0.000318693 11 6 -0.003096698 -0.004859910 0.004590049 12 6 0.003616980 -0.004729833 -0.005019279 13 1 -0.000684457 -0.000792524 0.000991658 14 1 0.000782069 -0.000713555 -0.001102653 ------------------------------------------------------------------- Cartesian Forces: Max 0.009281957 RMS 0.002988546 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 = 0.000000036 at pt 27 Maximum DWI gradient std dev = 0.002064240 at pt 25 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 4.06452 # 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 7 0 -0.001318 0.522506 -0.003239 2 1 0 0.001328 1.529869 0.051042 3 6 0 -2.454674 -0.053822 0.105315 4 1 0 -2.511805 -0.492750 1.116849 5 1 0 -2.812282 0.979126 0.170455 6 1 0 -3.164816 -0.609567 -0.523823 7 6 0 2.469954 -0.035489 -0.043958 8 1 0 2.680098 -0.608051 -0.964766 9 1 0 2.740359 1.007827 -0.236955 10 1 0 3.149964 -0.416544 0.731985 11 6 0 -1.077453 -0.194726 -0.407805 12 6 0 1.059628 -0.241236 0.338525 13 1 0 -0.882701 -1.144715 -0.910177 14 1 0 0.848471 -1.250731 0.704719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008828 0.000000 3 C 2.522477 2.922835 0.000000 4 H 2.930509 3.397465 1.104138 0.000000 5 H 2.853101 2.869491 1.095037 1.775490 0.000000 6 H 3.400046 3.864211 1.099532 1.769710 1.769250 7 C 2.533812 2.924634 4.926924 5.135609 5.383069 8 H 3.064749 3.574685 5.274289 5.594843 5.828730 9 H 2.794093 2.803170 5.313437 5.627587 5.567641 10 H 3.369414 3.763790 5.651216 5.675346 6.149112 11 C 1.355050 2.085314 1.476443 2.114415 2.173003 12 C 1.351189 2.083137 3.527014 3.663902 4.063153 13 H 2.092605 2.976382 2.166189 2.681021 3.066227 14 H 2.089909 2.979376 3.564077 3.469271 4.319585 6 7 8 9 10 6 H 0.000000 7 C 5.684230 0.000000 8 H 5.861523 1.104479 0.000000 9 H 6.129384 1.094932 1.773246 0.000000 10 H 6.441332 1.099865 1.770992 1.770722 0.000000 11 C 2.131347 3.569571 3.821025 4.006371 4.383991 12 C 4.327267 1.475685 2.111645 2.171680 2.134256 13 H 2.375648 3.636071 3.603405 4.267696 4.414670 14 H 4.245808 2.160217 2.560288 3.093069 2.448158 11 12 13 14 11 C 0.000000 12 C 2.264130 0.000000 13 H 1.092147 2.479551 0.000000 14 H 2.462121 1.094425 2.369829 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6965925 2.1819285 2.1308240 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.6746459423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000031 0.001094 0.000005 Rot= 1.000000 -0.000077 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.525013461381E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.80D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.58D-03 Max=2.64D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.44D-04 Max=6.01D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.46D-04 Max=1.06D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.39D-06 Max=1.72D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.08D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.10D-08 Max=3.67D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.82D-09 Max=4.83D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000029214 -0.009173529 0.000336199 2 1 -0.000003974 -0.000636790 0.000077367 3 6 -0.004178865 0.007797332 -0.001609203 4 1 -0.001073250 0.000839260 -0.000124216 5 1 0.000363420 0.000892427 -0.000429247 6 1 -0.000489609 0.001086127 -0.000345488 7 6 0.003727281 0.007577978 0.001689517 8 1 0.001060751 0.001028677 0.000107304 9 1 -0.000301433 0.000842469 0.000529032 10 1 0.000249794 0.000892437 0.000318807 11 6 -0.002990589 -0.004918886 0.004633902 12 6 0.003511113 -0.004744748 -0.005062664 13 1 -0.000675003 -0.000780600 0.000984423 14 1 0.000771149 -0.000702156 -0.001105734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009173529 RMS 0.002959606 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 = 0.000000035 at pt 27 Maximum DWI gradient std dev = 0.002115960 at pt 25 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 4.23391 # 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 7 0 -0.001295 0.513455 -0.002908 2 1 0 0.001243 1.521133 0.052158 3 6 0 -2.459373 -0.044808 0.103445 4 1 0 -2.526496 -0.481238 1.115389 5 1 0 -2.807203 0.991700 0.164524 6 1 0 -3.171526 -0.594683 -0.528659 7 6 0 2.474139 -0.026731 -0.041982 8 1 0 2.694662 -0.594019 -0.963554 9 1 0 2.736122 1.019675 -0.229689 10 1 0 3.153325 -0.404295 0.736448 11 6 0 -1.080837 -0.200433 -0.402414 12 6 0 1.063618 -0.246717 0.332637 13 1 0 -0.891869 -1.155721 -0.896811 14 1 0 0.858945 -1.260732 0.689598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009185 0.000000 3 C 2.522918 2.917093 0.000000 4 H 2.935412 3.395499 1.104086 0.000000 5 H 2.851293 2.860121 1.095019 1.775524 0.000000 6 H 3.399228 3.857524 1.099582 1.769697 1.769137 7 C 2.533989 2.918896 4.935687 5.152905 5.382603 8 H 3.068799 3.572121 5.291899 5.620963 5.835888 9 H 2.793052 2.794720 5.313875 5.635346 5.557394 10 H 3.367572 3.756481 5.659709 5.692968 6.148479 11 C 1.354493 2.083584 1.476642 2.114830 2.173232 12 C 1.350738 2.081491 3.536207 3.681932 4.067578 13 H 2.092447 2.977203 2.166035 2.678784 3.066978 14 H 2.089813 2.980060 3.582357 3.500017 4.334719 6 7 8 9 10 6 H 0.000000 7 C 5.694994 0.000000 8 H 5.882288 1.104419 0.000000 9 H 6.131545 1.094913 1.773213 0.000000 10 H 6.452944 1.099910 1.770980 1.770641 0.000000 11 C 2.131280 3.577420 3.837211 4.010944 4.389385 12 C 4.335823 1.475907 2.112116 2.171918 2.134190 13 H 2.376371 3.651761 3.630864 4.282489 4.426711 14 H 4.262918 2.160282 2.558764 3.093402 2.449461 11 12 13 14 11 C 0.000000 12 C 2.267406 0.000000 13 H 1.092114 2.482289 0.000000 14 H 2.465660 1.094321 2.364967 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.9492575 2.1747751 2.1232658 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.6409080333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000032 0.001111 0.000005 Rot= 1.000000 -0.000082 0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.514094396403E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.33D-02 Max=1.79D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.56D-03 Max=2.60D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.39D-04 Max=6.12D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.46D-04 Max=1.05D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.26D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.39D-06 Max=1.69D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.53D-07 Max=2.08D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.10D-08 Max=3.52D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.73D-09 Max=4.74D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022831 -0.009065983 0.000333248 2 1 -0.000007432 -0.000630291 0.000084318 3 6 -0.003919708 0.007761856 -0.001613320 4 1 -0.001050469 0.000849936 -0.000126966 5 1 0.000392042 0.000882593 -0.000430956 6 1 -0.000463623 0.001082923 -0.000344225 7 6 0.003479080 0.007531914 0.001698953 8 1 0.001035871 0.001034754 0.000112569 9 1 -0.000327494 0.000831859 0.000528721 10 1 0.000226345 0.000886448 0.000318684 11 6 -0.002895312 -0.004959928 0.004668869 12 6 0.003413122 -0.004747676 -0.005100947 13 1 -0.000665968 -0.000768720 0.000978709 14 1 0.000760716 -0.000689685 -0.001107658 ------------------------------------------------------------------- Cartesian Forces: Max 0.009065983 RMS 0.002929924 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 = 0.000000034 at pt 27 Maximum DWI gradient std dev = 0.002167147 at pt 71 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 4.40330 # 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 7 0 -0.001277 0.504426 -0.002575 2 1 0 0.001117 1.512407 0.053366 3 6 0 -2.463819 -0.035756 0.101552 4 1 0 -2.541009 -0.469481 1.113882 5 1 0 -2.801695 1.004257 0.158518 6 1 0 -3.177942 -0.579714 -0.533526 7 6 0 2.478078 -0.017948 -0.039977 8 1 0 2.709022 -0.579782 -0.962263 9 1 0 2.731496 1.031487 -0.222363 10 1 0 3.156397 -0.392022 0.740951 11 6 0 -1.084147 -0.206233 -0.396935 12 6 0 1.067535 -0.252248 0.326650 13 1 0 -0.901003 -1.166666 -0.883385 14 1 0 0.869378 -1.270654 0.674310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009534 0.000000 3 C 2.523242 2.911192 0.000000 4 H 2.940273 3.393373 1.104033 0.000000 5 H 2.849232 2.850444 1.095004 1.775552 0.000000 6 H 3.398304 3.850692 1.099630 1.769686 1.769026 7 C 2.534063 2.913080 4.943955 5.169768 5.381478 8 H 3.072821 3.569524 5.309044 5.646713 5.842374 9 H 2.791801 2.786087 5.313683 5.642497 5.546352 10 H 3.365614 3.749055 5.667679 5.710124 6.147169 11 C 1.353943 2.081896 1.476837 2.115258 2.173428 12 C 1.350298 2.079889 3.545138 3.699800 4.071612 13 H 2.092339 2.978045 2.165975 2.676707 3.067752 14 H 2.089766 2.980750 3.600448 3.530699 4.349487 6 7 8 9 10 6 H 0.000000 7 C 5.705237 0.000000 8 H 5.902555 1.104357 0.000000 9 H 6.133046 1.094897 1.773173 0.000000 10 H 6.464006 1.099953 1.770971 1.770562 0.000000 11 C 2.131226 3.585012 3.853214 4.015166 4.394487 12 C 4.344101 1.476124 2.112594 2.172132 2.134134 13 H 2.377260 3.667298 3.658269 4.296962 4.438585 14 H 4.279844 2.160415 2.557336 3.093761 2.450897 11 12 13 14 11 C 0.000000 12 C 2.270557 0.000000 13 H 1.092065 2.485053 0.000000 14 H 2.469173 1.094205 2.360397 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1948170 2.1680452 2.1160293 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.6089864981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000033 0.001126 0.000006 Rot= 1.000000 -0.000085 0.000096 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.503278412756E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.32D-02 Max=1.79D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.54D-03 Max=2.57D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.34D-04 Max=6.22D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.45D-04 Max=1.05D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.28D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.39D-06 Max=1.66D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.54D-07 Max=2.08D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.10D-08 Max=3.37D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.63D-09 Max=4.61D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017349 -0.008957816 0.000333113 2 1 -0.000009791 -0.000623560 0.000089118 3 6 -0.003669359 0.007716026 -0.001617254 4 1 -0.001026882 0.000858976 -0.000129967 5 1 0.000418069 0.000871066 -0.000431764 6 1 -0.000437735 0.001077876 -0.000342938 7 6 0.003239643 0.007477054 0.001707515 8 1 0.001010477 0.001039373 0.000117932 9 1 -0.000351442 0.000819988 0.000527771 10 1 0.000203463 0.000879066 0.000318358 11 6 -0.002808717 -0.004985402 0.004697158 12 6 0.003321591 -0.004739756 -0.005134474 13 1 -0.000657246 -0.000756634 0.000973963 14 1 0.000750579 -0.000676259 -0.001108531 ------------------------------------------------------------------- Cartesian Forces: Max 0.008957816 RMS 0.002899344 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 = 0.000000033 at pt 26 Maximum DWI gradient std dev = 0.002219309 at pt 71 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 4.57269 # 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 7 0 -0.001265 0.495417 -0.002237 2 1 0 0.000962 1.503689 0.054642 3 6 0 -2.468019 -0.026673 0.099634 4 1 0 -2.555336 -0.457492 1.112324 5 1 0 -2.795784 1.016779 0.152445 6 1 0 -3.184061 -0.564678 -0.538425 7 6 0 2.481778 -0.009146 -0.037941 8 1 0 2.723171 -0.565348 -0.960891 9 1 0 2.726501 1.043250 -0.214979 10 1 0 3.159183 -0.379738 0.745495 11 6 0 -1.087390 -0.212114 -0.391372 12 6 0 1.071386 -0.257820 0.320566 13 1 0 -0.910110 -1.177550 -0.869883 14 1 0 0.879776 -1.280486 0.658861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009878 0.000000 3 C 2.523456 2.905151 0.000000 4 H 2.945091 3.391104 1.103979 0.000000 5 H 2.846942 2.840499 1.094994 1.775573 0.000000 6 H 3.397277 3.843728 1.099675 1.769677 1.768916 7 C 2.534041 2.907180 4.951740 5.186197 5.379724 8 H 3.076815 3.566882 5.325724 5.672079 5.848205 9 H 2.790356 2.777276 5.312886 5.649050 5.534558 10 H 3.363544 3.741515 5.675138 5.726808 6.145209 11 C 1.353401 2.080245 1.477027 2.115697 2.173596 12 C 1.349870 2.078326 3.553819 3.717508 4.075275 13 H 2.092278 2.978900 2.166001 2.674770 3.068549 14 H 2.089765 2.981447 3.618357 3.561311 4.363900 6 7 8 9 10 6 H 0.000000 7 C 5.714966 0.000000 8 H 5.922319 1.104294 0.000000 9 H 6.133905 1.094884 1.773128 0.000000 10 H 6.474519 1.099994 1.770963 1.770486 0.000000 11 C 2.131186 3.592363 3.869044 4.019057 4.399312 12 C 4.352110 1.476337 2.113078 2.172325 2.134086 13 H 2.378304 3.682690 3.685622 4.311125 4.450292 14 H 4.296585 2.160613 2.555997 3.094146 2.452457 11 12 13 14 11 C 0.000000 12 C 2.273601 0.000000 13 H 1.092002 2.487851 0.000000 14 H 2.472681 1.094077 2.356130 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.4326321 2.1617190 2.1090983 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.5787634173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000034 0.001140 0.000006 Rot= 1.000000 -0.000088 0.000097 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492570258894E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.32D-02 Max=1.78D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.52D-03 Max=2.53D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.28D-04 Max=6.32D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.45D-04 Max=1.04D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.31D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.39D-06 Max=1.64D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.54D-07 Max=2.07D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.09D-08 Max=3.23D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.53D-09 Max=4.46D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012873 -0.008847855 0.000334310 2 1 -0.000011346 -0.000616555 0.000092370 3 6 -0.003427144 0.007660401 -0.001620817 4 1 -0.001002689 0.000866482 -0.000133169 5 1 0.000441733 0.000858036 -0.000431808 6 1 -0.000411951 0.001071130 -0.000341653 7 6 0.003008135 0.007413696 0.001715191 8 1 0.000984647 0.001042585 0.000123374 9 1 -0.000373450 0.000806967 0.000526246 10 1 0.000181096 0.000870382 0.000317853 11 6 -0.002729075 -0.004997202 0.004720279 12 6 0.003235316 -0.004721904 -0.005163518 13 1 -0.000648729 -0.000744187 0.000969784 14 1 0.000740584 -0.000661975 -0.001108444 ------------------------------------------------------------------- Cartesian Forces: Max 0.008847855 RMS 0.002867744 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 = 0.000000032 at pt 26 Maximum DWI gradient std dev = 0.002271365 at pt 71 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 4.74207 # 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 7 0 -0.001256 0.486427 -0.001895 2 1 0 0.000787 1.494981 0.055969 3 6 0 -2.471979 -0.017566 0.097693 4 1 0 -2.569472 -0.445282 1.110709 5 1 0 -2.789488 1.029248 0.146309 6 1 0 -3.189881 -0.549589 -0.543360 7 6 0 2.485246 -0.000332 -0.035875 8 1 0 2.737107 -0.550727 -0.959432 9 1 0 2.721152 1.054954 -0.207541 10 1 0 3.161684 -0.367456 0.750080 11 6 0 -1.090576 -0.218065 -0.385724 12 6 0 1.075177 -0.263424 0.314385 13 1 0 -0.919196 -1.188372 -0.856292 14 1 0 0.890146 -1.290220 0.643253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010215 0.000000 3 C 2.523568 2.898985 0.000000 4 H 2.949865 3.388707 1.103924 0.000000 5 H 2.844443 2.830319 1.094986 1.775588 0.000000 6 H 3.396151 3.836643 1.099718 1.769670 1.768808 7 C 2.533927 2.901196 4.959054 5.202194 5.377364 8 H 3.080779 3.564184 5.341942 5.697051 5.853395 9 H 2.788731 2.768293 5.311504 5.655015 5.522049 10 H 3.361365 3.733863 5.682094 5.743019 6.142619 11 C 1.352867 2.078628 1.477216 2.116146 2.173741 12 C 1.349451 2.076796 3.562263 3.735060 4.078589 13 H 2.092261 2.979761 2.166104 2.672955 3.069371 14 H 2.089805 2.982148 3.636092 3.591851 4.377966 6 7 8 9 10 6 H 0.000000 7 C 5.724185 0.000000 8 H 5.941575 1.104231 0.000000 9 H 6.134138 1.094873 1.773078 0.000000 10 H 6.484485 1.100034 1.770956 1.770411 0.000000 11 C 2.131160 3.599487 3.884709 4.022635 4.403872 12 C 4.359855 1.476549 2.113567 2.172501 2.134049 13 H 2.379492 3.697939 3.712921 4.324988 4.461829 14 H 4.313143 2.160873 2.554743 3.094555 2.454138 11 12 13 14 11 C 0.000000 12 C 2.276553 0.000000 13 H 1.091925 2.490690 0.000000 14 H 2.476200 1.093938 2.352174 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6620726 2.1557790 2.1024587 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.5501369057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000034 0.001152 0.000006 Rot= 1.000000 -0.000090 0.000098 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.481974897191E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0026 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.32D-02 Max=1.77D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.50D-03 Max=2.49D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.23D-04 Max=6.41D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.44D-04 Max=1.04D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.33D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.38D-06 Max=1.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.54D-07 Max=2.07D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.08D-08 Max=3.10D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.42D-09 Max=4.33D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009395 -0.008735197 0.000335888 2 1 -0.000012303 -0.000609245 0.000094494 3 6 -0.003192463 0.007595460 -0.001623847 4 1 -0.000978032 0.000872532 -0.000136531 5 1 0.000463231 0.000843661 -0.000431192 6 1 -0.000386283 0.001062802 -0.000340376 7 6 0.002783891 0.007342105 0.001721958 8 1 0.000958440 0.001044427 0.000128875 9 1 -0.000393656 0.000792890 0.000524191 10 1 0.000159207 0.000860475 0.000317182 11 6 -0.002654985 -0.004996850 0.004739230 12 6 0.003153273 -0.004694858 -0.005188287 13 1 -0.000640320 -0.000731285 0.000965883 14 1 0.000730605 -0.000646917 -0.001107468 ------------------------------------------------------------------- Cartesian Forces: Max 0.008735197 RMS 0.002835027 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 = 0.000000032 at pt 13 Maximum DWI gradient std dev = 0.002322369 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 4.91146 # 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 7 0 -0.001251 0.477453 -0.001547 2 1 0 0.000599 1.486283 0.057335 3 6 0 -2.475705 -0.008440 0.095725 4 1 0 -2.583415 -0.432859 1.109033 5 1 0 -2.782826 1.041651 0.140116 6 1 0 -3.195401 -0.534460 -0.548333 7 6 0 2.488487 0.008491 -0.033778 8 1 0 2.750827 -0.535925 -0.957883 9 1 0 2.715463 1.066586 -0.200051 10 1 0 3.163903 -0.355186 0.754707 11 6 0 -1.093710 -0.224077 -0.379992 12 6 0 1.078912 -0.269054 0.308108 13 1 0 -0.928266 -1.199129 -0.842600 14 1 0 0.900490 -1.299848 0.627486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010548 0.000000 3 C 2.523584 2.892707 0.000000 4 H 2.954595 3.386194 1.103869 0.000000 5 H 2.841751 2.819930 1.094982 1.775597 0.000000 6 H 3.394928 3.829446 1.099759 1.769664 1.768701 7 C 2.533724 2.895126 4.965909 5.217758 5.374421 8 H 3.084712 3.561425 5.357702 5.721618 5.857958 9 H 2.786937 2.759145 5.309557 5.660402 5.508858 10 H 3.359079 3.726101 5.688556 5.758754 6.139419 11 C 1.352343 2.077040 1.477402 2.116603 2.173866 12 C 1.349042 2.075297 3.570480 3.752460 4.081568 13 H 2.092285 2.980623 2.166279 2.671248 3.070215 14 H 2.089885 2.982851 3.653655 3.622313 4.391693 6 7 8 9 10 6 H 0.000000 7 C 5.732900 0.000000 8 H 5.960315 1.104166 0.000000 9 H 6.133756 1.094866 1.773021 0.000000 10 H 6.493905 1.100071 1.770951 1.770338 0.000000 11 C 2.131146 3.606395 3.900214 4.025914 4.408174 12 C 4.367343 1.476759 2.114061 2.172662 2.134023 13 H 2.380815 3.713050 3.740168 4.338560 4.473196 14 H 4.329514 2.161192 2.553570 3.094989 2.455934 11 12 13 14 11 C 0.000000 12 C 2.279428 0.000000 13 H 1.091836 2.493579 0.000000 14 H 2.479743 1.093788 2.348541 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.8825196 2.1502100 2.0960984 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.5230193697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000034 0.001163 0.000006 Rot= 1.000000 -0.000091 0.000098 0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471497457204E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.32D-02 Max=1.77D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.48D-03 Max=2.45D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.17D-04 Max=6.51D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.44D-04 Max=1.03D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.34D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.38D-06 Max=1.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.53D-07 Max=2.06D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.06D-08 Max=2.98D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.31D-09 Max=4.30D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006845 -0.008619141 0.000337260 2 1 -0.000012815 -0.000601602 0.000095777 3 6 -0.002964809 0.007521623 -0.001626211 4 1 -0.000953007 0.000877194 -0.000140019 5 1 0.000482726 0.000828078 -0.000429990 6 1 -0.000360750 0.001052989 -0.000339100 7 6 0.002566397 0.007262523 0.001727760 8 1 0.000931901 0.001044924 0.000134414 9 1 -0.000412166 0.000777841 0.000521639 10 1 0.000137770 0.000849408 0.000316352 11 6 -0.002585309 -0.004985565 0.004754634 12 6 0.003074608 -0.004659236 -0.005208915 13 1 -0.000631928 -0.000717882 0.000962049 14 1 0.000720537 -0.000631154 -0.001105651 ------------------------------------------------------------------- Cartesian Forces: Max 0.008619141 RMS 0.002801112 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 = 0.000000032 at pt 13 Maximum DWI gradient std dev = 0.002375137 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 5.08085 # 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 7 0 -0.001248 0.468498 -0.001194 2 1 0 0.000404 1.477595 0.058732 3 6 0 -2.479201 0.000699 0.093732 4 1 0 -2.597163 -0.420232 1.107292 5 1 0 -2.775814 1.053976 0.133869 6 1 0 -3.200617 -0.519303 -0.553348 7 6 0 2.491504 0.017317 -0.031649 8 1 0 2.764328 -0.520952 -0.956242 9 1 0 2.709448 1.078139 -0.192511 10 1 0 3.165840 -0.342938 0.759378 11 6 0 -1.096797 -0.230140 -0.374175 12 6 0 1.082598 -0.274703 0.301733 13 1 0 -0.937323 -1.209819 -0.828800 14 1 0 0.910813 -1.309362 0.611561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010877 0.000000 3 C 2.523509 2.886328 0.000000 4 H 2.959283 3.383576 1.103812 0.000000 5 H 2.838881 2.809357 1.094980 1.775601 0.000000 6 H 3.393610 3.822144 1.099798 1.769660 1.768596 7 C 2.533437 2.888972 4.972314 5.232893 5.370912 8 H 3.088614 3.558601 5.373003 5.745773 5.861904 9 H 2.784985 2.749838 5.307061 5.665221 5.495017 10 H 3.356687 3.718230 5.694529 5.774013 6.135624 11 C 1.351827 2.075480 1.477587 2.117068 2.173973 12 C 1.348642 2.073823 3.578480 3.769714 4.084226 13 H 2.092346 2.981483 2.166520 2.669639 3.071082 14 H 2.090002 2.983554 3.671048 3.652697 4.405084 6 7 8 9 10 6 H 0.000000 7 C 5.741113 0.000000 8 H 5.978537 1.104101 0.000000 9 H 6.132772 1.094861 1.772960 0.000000 10 H 6.502779 1.100107 1.770946 1.770267 0.000000 11 C 2.131145 3.613096 3.915566 4.028908 4.412226 12 C 4.374577 1.476969 2.114558 2.172810 2.134009 13 H 2.382265 3.728024 3.767360 4.351845 4.484388 14 H 4.345694 2.161569 2.552473 3.095445 2.457839 11 12 13 14 11 C 0.000000 12 C 2.282235 0.000000 13 H 1.091736 2.496522 0.000000 14 H 2.483323 1.093628 2.345240 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.0933691 2.1449987 2.0900069 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.4973355149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000033 0.001173 0.000006 Rot= 1.000000 -0.000093 0.000099 0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.461143205413E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.32D-02 Max=1.76D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.46D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.12D-04 Max=6.60D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.43D-04 Max=1.03D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.34D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.38D-06 Max=1.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.52D-07 Max=2.08D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.05D-08 Max=2.86D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.19D-09 Max=4.37D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005129 -0.008499154 0.000338074 2 1 -0.000012990 -0.000593608 0.000096419 3 6 -0.002743761 0.007439252 -0.001627785 4 1 -0.000927682 0.000880518 -0.000143599 5 1 0.000500352 0.000811403 -0.000428259 6 1 -0.000335377 0.001041771 -0.000337806 7 6 0.002355261 0.007175178 0.001732532 8 1 0.000905073 0.001044097 0.000139969 9 1 -0.000429065 0.000761894 0.000518616 10 1 0.000116773 0.000837236 0.000315362 11 6 -0.002519120 -0.004964340 0.004766842 12 6 0.002998582 -0.004615550 -0.005225465 13 1 -0.000623474 -0.000703953 0.000958124 14 1 0.000710300 -0.000614745 -0.001103025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008499154 RMS 0.002765934 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.002428750 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 5.25024 # 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 7 0 -0.001247 0.459559 -0.000836 2 1 0 0.000206 1.468919 0.060152 3 6 0 -2.482471 0.009846 0.091712 4 1 0 -2.610713 -0.407409 1.105482 5 1 0 -2.768465 1.066210 0.127571 6 1 0 -3.205528 -0.504130 -0.558407 7 6 0 2.494302 0.026141 -0.029487 8 1 0 2.777609 -0.505812 -0.954503 9 1 0 2.703119 1.089602 -0.184922 10 1 0 3.167496 -0.330724 0.764092 11 6 0 -1.099842 -0.236248 -0.368272 12 6 0 1.086236 -0.280365 0.295260 13 1 0 -0.946370 -1.220437 -0.814884 14 1 0 0.921115 -1.318756 0.595477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011202 0.000000 3 C 2.523348 2.879857 0.000000 4 H 2.963932 3.380861 1.103756 0.000000 5 H 2.835844 2.798618 1.094981 1.775598 0.000000 6 H 3.392197 3.814744 1.099835 1.769657 1.768491 7 C 2.533068 2.882735 4.978275 5.247599 5.366855 8 H 3.092484 3.555708 5.387849 5.769509 5.865243 9 H 2.782882 2.740380 5.304031 5.669479 5.480550 10 H 3.354190 3.710253 5.700019 5.788794 6.131250 11 C 1.351321 2.073945 1.477773 2.117541 2.174066 12 C 1.348250 2.072374 3.586269 3.786823 4.086576 13 H 2.092443 2.982337 2.166823 2.668119 3.071972 14 H 2.090154 2.984255 3.688273 3.682997 4.418145 6 7 8 9 10 6 H 0.000000 7 C 5.748826 0.000000 8 H 5.996234 1.104035 0.000000 9 H 6.131197 1.094858 1.772893 0.000000 10 H 6.511107 1.100141 1.770943 1.770197 0.000000 11 C 2.131156 3.619598 3.930770 4.031626 4.416033 12 C 4.381559 1.477179 2.115060 2.172946 2.134007 13 H 2.383836 3.742863 3.794496 4.364848 4.495403 14 H 4.361679 2.162000 2.551448 3.095924 2.459851 11 12 13 14 11 C 0.000000 12 C 2.284985 0.000000 13 H 1.091624 2.499528 0.000000 14 H 2.486946 1.093458 2.342281 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.2940357 2.1401333 2.0841753 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.4730209342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000033 0.001182 0.000006 Rot= 1.000000 -0.000094 0.000100 0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.450917524763E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.32D-02 Max=1.75D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.43D-03 Max=2.37D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.06D-04 Max=6.68D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.42D-04 Max=1.02D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.39D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.37D-06 Max=1.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.09D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.03D-08 Max=2.75D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.08D-09 Max=4.43D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004123 -0.008374827 0.000338135 2 1 -0.000012909 -0.000585244 0.000096563 3 6 -0.002528984 0.007348668 -0.001628460 4 1 -0.000902103 0.000882542 -0.000147244 5 1 0.000516218 0.000793740 -0.000426037 6 1 -0.000310193 0.001029218 -0.000336472 7 6 0.002150198 0.007080277 0.001736194 8 1 0.000877992 0.001041956 0.000145519 9 1 -0.000444417 0.000745116 0.000515136 10 1 0.000096211 0.000824008 0.000314208 11 6 -0.002455654 -0.004933974 0.004776008 12 6 0.002924584 -0.004564243 -0.005237939 13 1 -0.000614889 -0.000689494 0.000953990 14 1 0.000699823 -0.000597743 -0.001099601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008374827 RMS 0.002729436 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.002483685 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 5.41963 # 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 7 0 -0.001246 0.450638 -0.000474 2 1 0 0.000007 1.460256 0.061589 3 6 0 -2.485520 0.018996 0.089665 4 1 0 -2.624066 -0.394396 1.103599 5 1 0 -2.760793 1.078345 0.121223 6 1 0 -3.210131 -0.488952 -0.563515 7 6 0 2.496883 0.034958 -0.027293 8 1 0 2.790666 -0.490514 -0.952665 9 1 0 2.696486 1.100967 -0.177287 10 1 0 3.168871 -0.318551 0.768852 11 6 0 -1.102849 -0.242395 -0.362281 12 6 0 1.089830 -0.286034 0.288689 13 1 0 -0.955409 -1.230981 -0.800844 14 1 0 0.931398 -1.328022 0.579234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011524 0.000000 3 C 2.523105 2.873302 0.000000 4 H 2.968542 3.378058 1.103698 0.000000 5 H 2.832653 2.787728 1.094985 1.775590 0.000000 6 H 3.390691 3.807250 1.099871 1.769656 1.768386 7 C 2.532619 2.876415 4.983801 5.261879 5.362263 8 H 3.096322 3.552745 5.402240 5.792822 5.867986 9 H 2.780638 2.730778 5.300482 5.673186 5.465483 10 H 3.351590 3.702171 5.705030 5.803096 6.126308 11 C 1.350825 2.072433 1.477958 2.118020 2.174146 12 C 1.347868 2.070945 3.593853 3.803793 4.088627 13 H 2.092574 2.983181 2.167184 2.666682 3.072882 14 H 2.090340 2.984952 3.705329 3.713211 4.430875 6 7 8 9 10 6 H 0.000000 7 C 5.756043 0.000000 8 H 6.013403 1.103968 0.000000 9 H 6.129040 1.094857 1.772821 0.000000 10 H 6.518888 1.100174 1.770941 1.770129 0.000000 11 C 2.131179 3.625908 3.945830 4.034078 4.419598 12 C 4.388290 1.477389 2.115566 2.173073 2.134016 13 H 2.385520 3.757567 3.821574 4.377573 4.506236 14 H 4.377462 2.162484 2.550493 3.096425 2.461965 11 12 13 14 11 C 0.000000 12 C 2.287685 0.000000 13 H 1.091503 2.502601 0.000000 14 H 2.490622 1.093279 2.339674 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.4839565 2.1356034 2.0785957 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.4500206164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000033 0.001189 0.000006 Rot= 1.000000 -0.000095 0.000101 0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.440825902183E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.75D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.41D-03 Max=2.38D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.00D-04 Max=6.76D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.42D-04 Max=1.02D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.42D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.36D-06 Max=1.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.49D-07 Max=2.09D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.02D-08 Max=2.64D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.96D-09 Max=4.47D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003731 -0.008245840 0.000337345 2 1 -0.000012633 -0.000576491 0.000096303 3 6 -0.002320227 0.007250157 -0.001628129 4 1 -0.000876303 0.000883296 -0.000150929 5 1 0.000530414 0.000775175 -0.000423354 6 1 -0.000285232 0.001015387 -0.000335069 7 6 0.001951013 0.006978011 0.001738663 8 1 0.000850685 0.001038512 0.000151044 9 1 -0.000458279 0.000727568 0.000511211 10 1 0.000076089 0.000809769 0.000312878 11 6 -0.002394290 -0.004895135 0.004782145 12 6 0.002852080 -0.004505707 -0.005246279 13 1 -0.000606112 -0.000674511 0.000949547 14 1 0.000689064 -0.000580191 -0.001095376 ------------------------------------------------------------------- Cartesian Forces: Max 0.008245840 RMS 0.002691570 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.002540325 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 5.58902 # 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 7 0 -0.001246 0.441736 -0.000108 2 1 0 -0.000189 1.451607 0.063041 3 6 0 -2.488350 0.028144 0.087590 4 1 0 -2.637218 -0.381199 1.101640 5 1 0 -2.752808 1.090370 0.114829 6 1 0 -3.214424 -0.473778 -0.568674 7 6 0 2.499251 0.043765 -0.025065 8 1 0 2.803499 -0.475064 -0.950724 9 1 0 2.689559 1.112226 -0.169605 10 1 0 3.169964 -0.306431 0.773658 11 6 0 -1.105820 -0.248573 -0.356201 12 6 0 1.093382 -0.291703 0.282017 13 1 0 -0.964443 -1.241447 -0.786675 14 1 0 0.941662 -1.337156 0.562829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011844 0.000000 3 C 2.522784 2.866670 0.000000 4 H 2.973117 3.375172 1.103640 0.000000 5 H 2.829316 2.776704 1.094990 1.775577 0.000000 6 H 3.389093 3.799668 1.099905 1.769657 1.768283 7 C 2.532092 2.870014 4.988898 5.275735 5.357152 8 H 3.100127 3.549711 5.416178 5.815704 5.870139 9 H 2.778258 2.721038 5.296426 5.676349 5.449838 10 H 3.348886 3.693987 5.709566 5.816917 6.120812 11 C 1.350338 2.070941 1.478145 2.118507 2.174215 12 C 1.347493 2.069536 3.601238 3.820625 4.090386 13 H 2.092736 2.984014 2.167601 2.665321 3.073814 14 H 2.090558 2.985644 3.722215 3.743335 4.443276 6 7 8 9 10 6 H 0.000000 7 C 5.762764 0.000000 8 H 6.030038 1.103900 0.000000 9 H 6.126310 1.094859 1.772743 0.000000 10 H 6.526122 1.100205 1.770939 1.770062 0.000000 11 C 2.131214 3.632031 3.960749 4.036272 4.422924 12 C 4.394772 1.477601 2.116075 2.173191 2.134038 13 H 2.387311 3.772135 3.848590 4.390021 4.516881 14 H 4.393037 2.163018 2.549605 3.096946 2.464178 11 12 13 14 11 C 0.000000 12 C 2.290343 0.000000 13 H 1.091372 2.505746 0.000000 14 H 2.494356 1.093090 2.337426 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6625947 2.1313996 2.0732615 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.4282874990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000033 0.001196 0.000006 Rot= 1.000000 -0.000096 0.000102 0.000002 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430873921262E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.39D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.94D-04 Max=6.84D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.41D-04 Max=1.01D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.43D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.36D-06 Max=1.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.47D-07 Max=2.10D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=7.00D-08 Max=2.54D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.83D-09 Max=4.51D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003849 -0.008111974 0.000335679 2 1 -0.000012213 -0.000567351 0.000095713 3 6 -0.002117302 0.007143967 -0.001626694 4 1 -0.000850307 0.000882801 -0.000154625 5 1 0.000543008 0.000755793 -0.000420227 6 1 -0.000260532 0.001000329 -0.000333571 7 6 0.001757578 0.006868577 0.001739833 8 1 0.000823187 0.001033766 0.000156514 9 1 -0.000470683 0.000709311 0.000506846 10 1 0.000056421 0.000794558 0.000311362 11 6 -0.002334501 -0.004848355 0.004785156 12 6 0.002780636 -0.004440275 -0.005250374 13 1 -0.000597094 -0.000659017 0.000944724 14 1 0.000677952 -0.000562129 -0.001090337 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111974 RMS 0.002652293 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.002598660 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 5.75841 # 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 7 0 -0.001245 0.432854 0.000261 2 1 0 -0.000381 1.442973 0.064502 3 6 0 -2.490964 0.037286 0.085486 4 1 0 -2.650171 -0.367825 1.099601 5 1 0 -2.744521 1.102277 0.108389 6 1 0 -3.218404 -0.458618 -0.573886 7 6 0 2.501408 0.052557 -0.022803 8 1 0 2.816105 -0.459468 -0.948676 9 1 0 2.682348 1.123372 -0.161877 10 1 0 3.170775 -0.294371 0.778511 11 6 0 -1.108758 -0.254779 -0.350029 12 6 0 1.096895 -0.297369 0.275244 13 1 0 -0.973472 -1.251831 -0.772372 14 1 0 0.951908 -1.346151 0.546262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012161 0.000000 3 C 2.522387 2.859965 0.000000 4 H 2.977657 3.372211 1.103581 0.000000 5 H 2.825841 2.765556 1.094998 1.775558 0.000000 6 H 3.387400 3.792000 1.099937 1.769659 1.768179 7 C 2.531488 2.863534 4.993570 5.289166 5.351532 8 H 3.103898 3.546605 5.429663 5.838152 5.871711 9 H 2.775748 2.711167 5.291874 5.678975 5.433635 10 H 3.346078 3.685703 5.713630 5.830258 6.114770 11 C 1.349861 2.069468 1.478333 2.119000 2.174274 12 C 1.347128 2.068143 3.608426 3.837321 4.091861 13 H 2.092928 2.984833 2.168070 2.664032 3.074764 14 H 2.090807 2.986329 3.738928 3.773364 4.455347 6 7 8 9 10 6 H 0.000000 7 C 5.768991 0.000000 8 H 6.046137 1.103832 0.000000 9 H 6.123016 1.094863 1.772661 0.000000 10 H 6.532807 1.100234 1.770939 1.769997 0.000000 11 C 2.131261 3.637971 3.975529 4.038215 4.426011 12 C 4.401004 1.477815 2.116587 2.173302 2.134072 13 H 2.389206 3.786565 3.875541 4.402194 4.527333 14 H 4.408395 2.163602 2.548780 3.097487 2.466486 11 12 13 14 11 C 0.000000 12 C 2.292964 0.000000 13 H 1.091232 2.508967 0.000000 14 H 2.498154 1.092893 2.335547 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.8294443 2.1275138 2.0681671 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.4077815024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000032 0.001202 0.000006 Rot= 1.000000 -0.000096 0.000103 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.421067258944E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.37D-03 Max=2.43D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.88D-04 Max=6.92D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.40D-04 Max=1.01D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.44D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.35D-06 Max=1.67D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.45D-07 Max=2.11D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.97D-08 Max=2.48D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.71D-09 Max=4.53D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004380 -0.007973043 0.000333131 2 1 -0.000011681 -0.000557812 0.000094842 3 6 -0.001920091 0.007030324 -0.001624062 4 1 -0.000824134 0.000881068 -0.000158308 5 1 0.000554059 0.000735664 -0.000416668 6 1 -0.000236133 0.000984088 -0.000331946 7 6 0.001569836 0.006752145 0.001739606 8 1 0.000795526 0.001027721 0.000161907 9 1 -0.000481665 0.000690398 0.000502043 10 1 0.000037225 0.000778416 0.000309645 11 6 -0.002275842 -0.004794096 0.004784887 12 6 0.002709866 -0.004368252 -0.005250063 13 1 -0.000587803 -0.000643023 0.000939449 14 1 0.000666457 -0.000543598 -0.001084463 ------------------------------------------------------------------- Cartesian Forces: Max 0.007973043 RMS 0.002611567 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.002659238 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 5.92780 # 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 7 0 -0.001244 0.423991 0.000633 2 1 0 -0.000568 1.434357 0.065971 3 6 0 -2.493365 0.046417 0.083353 4 1 0 -2.662922 -0.354280 1.097480 5 1 0 -2.735940 1.114058 0.101904 6 1 0 -3.222070 -0.443482 -0.579154 7 6 0 2.503357 0.061330 -0.020506 8 1 0 2.828483 -0.443732 -0.946519 9 1 0 2.674862 1.134398 -0.154105 10 1 0 3.171303 -0.282381 0.783413 11 6 0 -1.111665 -0.261007 -0.343762 12 6 0 1.100370 -0.303025 0.268369 13 1 0 -0.982496 -1.262128 -0.757929 14 1 0 0.962134 -1.355001 0.529530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012476 0.000000 3 C 2.521918 2.853194 0.000000 4 H 2.982165 3.369178 1.103522 0.000000 5 H 2.822235 2.754296 1.095008 1.775533 0.000000 6 H 3.385614 3.784249 1.099968 1.769662 1.768076 7 C 2.530810 2.856977 4.997823 5.302176 5.345414 8 H 3.107635 3.543428 5.442697 5.860159 5.872709 9 H 2.773114 2.701172 5.286838 5.681071 5.416893 10 H 3.343167 3.677319 5.717225 5.843115 6.108193 11 C 1.349394 2.068012 1.478523 2.119500 2.174325 12 C 1.346770 2.066766 3.615421 3.853884 4.093057 13 H 2.093149 2.985637 2.168588 2.662811 3.075734 14 H 2.091086 2.987004 3.755465 3.803294 4.467087 6 7 8 9 10 6 H 0.000000 7 C 5.774724 0.000000 8 H 6.061695 1.103764 0.000000 9 H 6.119165 1.094869 1.772573 0.000000 10 H 6.538942 1.100262 1.770939 1.769932 0.000000 11 C 2.131318 3.643732 3.990172 4.039914 4.428860 12 C 4.406985 1.478031 2.117103 2.173406 2.134118 13 H 2.391199 3.800856 3.902423 4.414092 4.537587 14 H 4.423529 2.164232 2.548017 3.098048 2.468886 11 12 13 14 11 C 0.000000 12 C 2.295554 0.000000 13 H 1.091084 2.512270 0.000000 14 H 2.502020 1.092688 2.334044 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.9840343 2.1239386 2.0633074 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3884686088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000032 0.001207 0.000005 Rot= 1.000000 -0.000097 0.000104 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.411411685044E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.73D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.35D-03 Max=2.46D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.81D-04 Max=6.99D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.39D-04 Max=1.00D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.46D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.34D-06 Max=1.68D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.47D-07 Max=2.11D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.95D-08 Max=2.46D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.58D-09 Max=4.54D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005231 -0.007828923 0.000329717 2 1 -0.000011065 -0.000547868 0.000093729 3 6 -0.001728540 0.006909443 -0.001620129 4 1 -0.000797801 0.000878107 -0.000161955 5 1 0.000563607 0.000714855 -0.000412684 6 1 -0.000212076 0.000966706 -0.000330166 7 6 0.001387776 0.006628891 0.001737873 8 1 0.000767728 0.001020376 0.000167199 9 1 -0.000491246 0.000670880 0.000496801 10 1 0.000018524 0.000761378 0.000307709 11 6 -0.002217969 -0.004732733 0.004781117 12 6 0.002639456 -0.004289930 -0.005245148 13 1 -0.000578175 -0.000626549 0.000933660 14 1 0.000654550 -0.000524635 -0.001077723 ------------------------------------------------------------------- Cartesian Forces: Max 0.007828923 RMS 0.002569356 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 = 0.000000032 at pt 13 Maximum DWI gradient std dev = 0.002722297 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 6.09719 # 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 7 0 -0.001242 0.415151 0.001007 2 1 0 -0.000747 1.425759 0.067445 3 6 0 -2.495553 0.055534 0.081191 4 1 0 -2.675472 -0.340568 1.095272 5 1 0 -2.727075 1.125704 0.095377 6 1 0 -3.225418 -0.428380 -0.584481 7 6 0 2.505099 0.070079 -0.018175 8 1 0 2.840631 -0.427863 -0.944249 9 1 0 2.667108 1.145298 -0.146289 10 1 0 3.171548 -0.270469 0.788365 11 6 0 -1.114543 -0.267251 -0.337400 12 6 0 1.103809 -0.308667 0.261390 13 1 0 -0.991516 -1.272337 -0.743342 14 1 0 0.972340 -1.363699 0.512632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012790 0.000000 3 C 2.521377 2.846360 0.000000 4 H 2.986642 3.366080 1.103462 0.000000 5 H 2.818503 2.742932 1.095020 1.775502 0.000000 6 H 3.383733 3.776419 1.099998 1.769668 1.767973 7 C 2.530057 2.850345 5.001661 5.314764 5.338810 8 H 3.111338 3.540179 5.455279 5.881723 5.873138 9 H 2.770362 2.691058 5.281326 5.682643 5.399630 10 H 3.340151 3.668838 5.720351 5.855489 6.101090 11 C 1.348937 2.066573 1.478716 2.120006 2.174370 12 C 1.346421 2.065403 3.622226 3.870315 4.093978 13 H 2.093397 2.986422 2.169153 2.661654 3.076722 14 H 2.091395 2.987669 3.771823 3.833118 4.478494 6 7 8 9 10 6 H 0.000000 7 C 5.779965 0.000000 8 H 6.076709 1.103695 0.000000 9 H 6.114764 1.094877 1.772480 0.000000 10 H 6.544526 1.100288 1.770941 1.769869 0.000000 11 C 2.131386 3.649316 4.004680 4.041374 4.431471 12 C 4.412713 1.478249 2.117622 2.173504 2.134177 13 H 2.393286 3.815006 3.929231 4.425716 4.547634 14 H 4.438429 2.164908 2.547313 3.098626 2.471376 11 12 13 14 11 C 0.000000 12 C 2.298118 0.000000 13 H 1.090927 2.515657 0.000000 14 H 2.505959 1.092475 2.332927 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.1259319 2.1206673 2.0586784 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3703199320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000032 0.001211 0.000005 Rot= 1.000000 -0.000097 0.000105 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401913064209E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.73D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.33D-03 Max=2.48D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.81D-04 Max=7.05D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.38D-04 Max=9.95D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.47D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.33D-06 Max=1.69D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.49D-07 Max=2.12D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.93D-08 Max=2.43D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.46D-09 Max=4.55D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006330 -0.007679514 0.000325482 2 1 -0.000010390 -0.000537518 0.000092402 3 6 -0.001542637 0.006781516 -0.001614804 4 1 -0.000771322 0.000873920 -0.000165541 5 1 0.000571685 0.000693425 -0.000408278 6 1 -0.000188405 0.000948221 -0.000328200 7 6 0.001211435 0.006498977 0.001734521 8 1 0.000739821 0.001011729 0.000172361 9 1 -0.000499447 0.000650807 0.000491117 10 1 0.000000347 0.000743481 0.000305537 11 6 -0.002160559 -0.004664584 0.004773586 12 6 0.002569127 -0.004205573 -0.005235403 13 1 -0.000568189 -0.000609617 0.000927301 14 1 0.000642204 -0.000505270 -0.001070080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007679514 RMS 0.002525624 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 = 0.000000032 at pt 13 Maximum DWI gradient std dev = 0.002788266 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 6.26659 # 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 7 0 -0.001239 0.406334 0.001381 2 1 0 -0.000919 1.417182 0.068922 3 6 0 -2.497533 0.064632 0.078999 4 1 0 -2.687818 -0.326695 1.092976 5 1 0 -2.717934 1.137211 0.088808 6 1 0 -3.228447 -0.413318 -0.589868 7 6 0 2.506637 0.078801 -0.015808 8 1 0 2.852548 -0.411867 -0.941863 9 1 0 2.659096 1.156065 -0.138430 10 1 0 3.171509 -0.258644 0.793368 11 6 0 -1.117392 -0.273509 -0.330940 12 6 0 1.107211 -0.314289 0.254305 13 1 0 -1.000531 -1.282452 -0.728606 14 1 0 0.982524 -1.372242 0.495566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013102 0.000000 3 C 2.520767 2.839467 0.000000 4 H 2.991090 3.362919 1.103401 0.000000 5 H 2.814650 2.731474 1.095033 1.775467 0.000000 6 H 3.381757 3.768511 1.100026 1.769674 1.767870 7 C 2.529232 2.843638 5.005088 5.326931 5.331727 8 H 3.115006 3.536860 5.467410 5.902836 5.873005 9 H 2.767494 2.680831 5.275350 5.683698 5.381862 10 H 3.337030 3.660261 5.723012 5.867377 6.093468 11 C 1.348489 2.065148 1.478911 2.120519 2.174408 12 C 1.346079 2.064052 3.628842 3.886614 4.094628 13 H 2.093672 2.987189 2.169764 2.660557 3.077727 14 H 2.091731 2.988323 3.787998 3.862833 4.489565 6 7 8 9 10 6 H 0.000000 7 C 5.784714 0.000000 8 H 6.091175 1.103625 0.000000 9 H 6.109822 1.094887 1.772382 0.000000 10 H 6.549558 1.100313 1.770943 1.769807 0.000000 11 C 2.131465 3.654725 4.019054 4.042598 4.433843 12 C 4.418187 1.478470 2.118145 2.173598 2.134247 13 H 2.395465 3.829010 3.955960 4.437064 4.557467 14 H 4.453087 2.165629 2.546667 3.099222 2.473952 11 12 13 14 11 C 0.000000 12 C 2.300660 0.000000 13 H 1.090762 2.519133 0.000000 14 H 2.509975 1.092254 2.332202 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.2547472 2.1176939 2.0542765 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3533111835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000031 0.001215 0.000005 Rot= 1.000000 -0.000098 0.000106 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.392577359458E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.73D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.31D-03 Max=2.51D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.84D-04 Max=7.12D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.37D-04 Max=9.88D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.48D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.32D-06 Max=1.71D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.12D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.90D-08 Max=2.40D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.33D-09 Max=4.55D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007613 -0.007524750 0.000320442 2 1 -0.000009672 -0.000526752 0.000090882 3 6 -0.001362422 0.006646713 -0.001607991 4 1 -0.000744708 0.000868504 -0.000169045 5 1 0.000578319 0.000671434 -0.000403449 6 1 -0.000165165 0.000928667 -0.000326018 7 6 0.001040889 0.006362576 0.001729434 8 1 0.000711831 0.001001774 0.000177369 9 1 -0.000506276 0.000630224 0.000484986 10 1 -0.000017275 0.000724761 0.000303107 11 6 -0.002103353 -0.004589943 0.004762018 12 6 0.002498647 -0.004115430 -0.005220552 13 1 -0.000557821 -0.000592233 0.000920313 14 1 0.000629395 -0.000485546 -0.001061497 ------------------------------------------------------------------- Cartesian Forces: Max 0.007524750 RMS 0.002480339 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 = 0.000000032 at pt 13 Maximum DWI gradient std dev = 0.002857551 at pt 48 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 = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 6.43598 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001234 0.397541 0.001757 2 1 0 -0.001082 1.408627 0.070399 3 6 0 -2.499304 0.073707 0.076777 4 1 0 -2.699960 -0.312667 1.090587 5 1 0 -2.708523 1.148570 0.082197 6 1 0 -3.231155 -0.398308 -0.595318 7 6 0 2.507971 0.087491 -0.013405 8 1 0 2.864232 -0.395749 -0.939358 9 1 0 2.650832 1.166693 -0.130527 10 1 0 3.171184 -0.246915 0.798421 11 6 0 -1.120215 -0.279775 -0.324380 12 6 0 1.110579 -0.319888 0.247115 13 1 0 -1.009541 -1.292471 -0.713716 14 1 0 0.992685 -1.380623 0.478331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013414 0.000000 3 C 2.520089 2.832519 0.000000 4 H 2.995508 3.359699 1.103339 0.000000 5 H 2.810681 2.719928 1.095049 1.775425 0.000000 6 H 3.379684 3.760528 1.100053 1.769683 1.767767 7 C 2.528334 2.836860 5.008106 5.338677 5.324175 8 H 3.118638 3.533470 5.479091 5.923496 5.872316 9 H 2.764516 2.670496 5.268917 5.684241 5.363605 10 H 3.333802 3.651590 5.725208 5.878777 6.085336 11 C 1.348050 2.063737 1.479109 2.121039 2.174441 12 C 1.345746 2.062712 3.635269 3.902781 4.095009 13 H 2.093973 2.987935 2.170418 2.659519 3.078749 14 H 2.092095 2.988963 3.803985 3.892430 4.500297 6 7 8 9 10 6 H 0.000000 7 C 5.788972 0.000000 8 H 6.105089 1.103554 0.000000 9 H 6.104345 1.094899 1.772279 0.000000 10 H 6.554035 1.100336 1.770946 1.769745 0.000000 11 C 2.131555 3.659962 4.033294 4.043592 4.435974 12 C 4.423403 1.478693 2.118672 2.173687 2.134329 13 H 2.397731 3.842867 3.982605 4.448137 4.567079 14 H 4.467492 2.166392 2.546077 3.099835 2.476613 11 12 13 14 11 C 0.000000 12 C 2.303184 0.000000 13 H 1.090589 2.522701 0.000000 14 H 2.514072 1.092025 2.331878 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.3701356 2.1150130 2.0500988 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3374219354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000031 0.001218 0.000005 Rot= 1.000000 -0.000098 0.000107 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.383410637458E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.28D-03 Max=2.53D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.88D-04 Max=7.18D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.37D-04 Max=9.81D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.49D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.31D-06 Max=1.72D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.52D-07 Max=2.12D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.87D-08 Max=2.37D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.21D-09 Max=4.55D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009017 -0.007364578 0.000314658 2 1 -0.000008927 -0.000515577 0.000089187 3 6 -0.001187960 0.006505209 -0.001599595 4 1 -0.000717980 0.000861856 -0.000172440 5 1 0.000583521 0.000648932 -0.000398195 6 1 -0.000142404 0.000908078 -0.000323591 7 6 0.000876245 0.006219844 0.001722491 8 1 0.000683785 0.000990507 0.000182191 9 1 -0.000511746 0.000609180 0.000478401 10 1 -0.000034305 0.000705253 0.000300400 11 6 -0.002046130 -0.004509035 0.004746092 12 6 0.002427822 -0.004019752 -0.005200319 13 1 -0.000547043 -0.000574425 0.000912644 14 1 0.000616105 -0.000465493 -0.001051924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364578 RMS 0.002433465 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 = 0.000000032 at pt 13 Maximum DWI gradient std dev = 0.002930526 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 6.60537 # 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 7 0 -0.001228 0.388774 0.002132 2 1 0 -0.001236 1.400097 0.071876 3 6 0 -2.500868 0.082755 0.074524 4 1 0 -2.711897 -0.298487 1.088103 5 1 0 -2.698850 1.159775 0.075547 6 1 0 -3.233539 -0.383357 -0.600832 7 6 0 2.509105 0.096145 -0.010966 8 1 0 2.875681 -0.379517 -0.936732 9 1 0 2.642324 1.177176 -0.122583 10 1 0 3.170573 -0.235290 0.803527 11 6 0 -1.123011 -0.286046 -0.317718 12 6 0 1.113912 -0.325458 0.239817 13 1 0 -1.018544 -1.302389 -0.698669 14 1 0 1.002820 -1.388836 0.460924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013726 0.000000 3 C 2.519343 2.825519 0.000000 4 H 2.999898 3.356425 1.103277 0.000000 5 H 2.806599 2.708300 1.095066 1.775378 0.000000 6 H 3.377512 3.752470 1.100079 1.769693 1.767664 7 C 2.527364 2.830011 5.010720 5.350004 5.316162 8 H 3.122233 3.530009 5.490320 5.943698 5.871075 9 H 2.761430 2.660059 5.262037 5.684278 5.344875 10 H 3.330467 3.642825 5.726940 5.889689 6.076700 11 C 1.347621 2.062339 1.479310 2.121566 2.174470 12 C 1.345420 2.061382 3.641509 3.918817 4.095125 13 H 2.094298 2.988660 2.171114 2.658536 3.079787 14 H 2.092486 2.989588 3.819779 3.921904 4.510686 6 7 8 9 10 6 H 0.000000 7 C 5.792738 0.000000 8 H 6.118449 1.103483 0.000000 9 H 6.098340 1.094913 1.772171 0.000000 10 H 6.557957 1.100359 1.770949 1.769685 0.000000 11 C 2.131655 3.665028 4.047401 4.044360 4.437864 12 C 4.428360 1.478920 2.119203 2.173772 2.134422 13 H 2.400082 3.856571 4.009159 4.458932 4.576462 14 H 4.481635 2.167197 2.545540 3.100464 2.479355 11 12 13 14 11 C 0.000000 12 C 2.305693 0.000000 13 H 1.090408 2.526365 0.000000 14 H 2.518251 1.091789 2.331961 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.4718017 2.1126197 2.0461427 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3226352594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000031 0.001220 0.000005 Rot= 1.000000 -0.000099 0.000108 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.374419074749E-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 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.75D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.26D-03 Max=2.56D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.91D-04 Max=7.23D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.35D-04 Max=9.74D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.49D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.30D-06 Max=1.72D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.54D-07 Max=2.13D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.84D-08 Max=2.34D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.08D-09 Max=4.54D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010498 -0.007198974 0.000308150 2 1 -0.000008166 -0.000503991 0.000087331 3 6 -0.001019366 0.006357159 -0.001589518 4 1 -0.000691149 0.000853966 -0.000175701 5 1 0.000587304 0.000625972 -0.000392511 6 1 -0.000120171 0.000886485 -0.000320893 7 6 0.000717639 0.006070946 0.001713570 8 1 0.000655710 0.000977921 0.000186799 9 1 -0.000515860 0.000587719 0.000471354 10 1 -0.000050706 0.000684994 0.000297395 11 6 -0.001988695 -0.004422077 0.004725489 12 6 0.002356478 -0.003918767 -0.005174383 13 1 -0.000535836 -0.000556205 0.000904236 14 1 0.000602318 -0.000445148 -0.001041318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198974 RMS 0.002384969 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 = 0.000000032 at pt 17 Maximum DWI gradient std dev = 0.003007629 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 6.77476 # 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 7 0 -0.001219 0.380034 0.002506 2 1 0 -0.001380 1.391593 0.073350 3 6 0 -2.502227 0.091773 0.072241 4 1 0 -2.723627 -0.284162 1.085520 5 1 0 -2.688921 1.170821 0.068858 6 1 0 -3.235598 -0.368473 -0.606412 7 6 0 2.510038 0.104759 -0.008491 8 1 0 2.886894 -0.363176 -0.933980 9 1 0 2.633579 1.187510 -0.114596 10 1 0 3.169675 -0.223777 0.808685 11 6 0 -1.125782 -0.292317 -0.310952 12 6 0 1.117210 -0.330994 0.232410 13 1 0 -1.027540 -1.312203 -0.683460 14 1 0 1.012927 -1.396877 0.443345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014037 0.000000 3 C 2.518531 2.818470 0.000000 4 H 3.004260 3.353099 1.103214 0.000000 5 H 2.802407 2.696597 1.095085 1.775326 0.000000 6 H 3.375240 3.744339 1.100104 1.769705 1.767561 7 C 2.526323 2.823094 5.012932 5.360911 5.307696 8 H 3.125791 3.526480 5.501099 5.963436 5.869288 9 H 2.758241 2.649525 5.254717 5.683815 5.325686 10 H 3.327023 3.633969 5.728211 5.900110 6.067569 11 C 1.347202 2.060952 1.479514 2.122100 2.174496 12 C 1.345102 2.060061 3.647562 3.934719 4.094976 13 H 2.094648 2.989361 2.171850 2.657606 3.080840 14 H 2.092903 2.990197 3.835375 3.951248 4.520729 6 7 8 9 10 6 H 0.000000 7 C 5.796014 0.000000 8 H 6.131251 1.103410 0.000000 9 H 6.091814 1.094929 1.772058 0.000000 10 H 6.561323 1.100379 1.770954 1.769626 0.000000 11 C 2.131764 3.669923 4.061374 4.044903 4.439508 12 C 4.433053 1.479150 2.119737 2.173855 2.134526 13 H 2.402515 3.870119 4.035618 4.469448 4.585606 14 H 4.495505 2.168042 2.545057 3.101107 2.482176 11 12 13 14 11 C 0.000000 12 C 2.308192 0.000000 13 H 1.090221 2.530126 0.000000 14 H 2.522517 1.091546 2.332459 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.5595017 2.1105096 2.0424063 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3089373306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000030 0.001222 0.000004 Rot= 1.000000 -0.000099 0.000110 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.365608965112E-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 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.77D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.24D-03 Max=2.58D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.94D-04 Max=7.28D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.34D-04 Max=9.67D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.50D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.29D-06 Max=1.73D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.55D-07 Max=2.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.81D-08 Max=2.31D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=4.52D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012012 -0.007027911 0.000300972 2 1 -0.000007401 -0.000491993 0.000085327 3 6 -0.000856777 0.006202721 -0.001577661 4 1 -0.000664234 0.000844824 -0.000178806 5 1 0.000589670 0.000602600 -0.000386390 6 1 -0.000098513 0.000863921 -0.000317895 7 6 0.000565232 0.005916045 0.001702543 8 1 0.000627635 0.000964009 0.000191162 9 1 -0.000518621 0.000565884 0.000463835 10 1 -0.000066437 0.000664021 0.000294071 11 6 -0.001930889 -0.004329258 0.004699853 12 6 0.002284481 -0.003812722 -0.005142422 13 1 -0.000524181 -0.000537595 0.000895035 14 1 0.000588022 -0.000424545 -0.001029625 ------------------------------------------------------------------- Cartesian Forces: Max 0.007027911 RMS 0.002334814 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 = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.003089428 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 6.94415 # 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 7 0 -0.001209 0.371324 0.002880 2 1 0 -0.001514 1.383118 0.074820 3 6 0 -2.503382 0.100756 0.069925 4 1 0 -2.735149 -0.269695 1.082836 5 1 0 -2.678742 1.181702 0.062130 6 1 0 -3.237328 -0.353666 -0.612059 7 6 0 2.510772 0.113330 -0.005980 8 1 0 2.897870 -0.346733 -0.931102 9 1 0 2.624604 1.197689 -0.106568 10 1 0 3.168489 -0.212385 0.813895 11 6 0 -1.128527 -0.298585 -0.304080 12 6 0 1.120473 -0.336493 0.224894 13 1 0 -1.036527 -1.321910 -0.668086 14 1 0 1.023004 -1.404739 0.425592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014348 0.000000 3 C 2.517652 2.811373 0.000000 4 H 3.008594 3.349724 1.103149 0.000000 5 H 2.798108 2.684824 1.095105 1.775268 0.000000 6 H 3.372866 3.736136 1.100127 1.769719 1.767457 7 C 2.525210 2.816109 5.014744 5.371398 5.298784 8 H 3.129311 3.522881 5.511427 5.982708 5.866961 9 H 2.754951 2.638898 5.246966 5.682856 5.306053 10 H 3.323470 3.625022 5.729020 5.910039 6.057949 11 C 1.346792 2.059575 1.479723 2.122641 2.174518 12 C 1.344792 2.058747 3.653427 3.950488 4.094563 13 H 2.095022 2.990039 2.172626 2.656727 3.081908 14 H 2.093345 2.990789 3.850767 3.980453 4.530420 6 7 8 9 10 6 H 0.000000 7 C 5.798799 0.000000 8 H 6.143493 1.103338 0.000000 9 H 6.084774 1.094947 1.771939 0.000000 10 H 6.564130 1.100399 1.770960 1.769568 0.000000 11 C 2.131884 3.674648 4.075212 4.045225 4.440906 12 C 4.437479 1.479383 2.120276 2.173935 2.134642 13 H 2.405029 3.883507 4.061973 4.479683 4.594504 14 H 4.509091 2.168926 2.544625 3.101765 2.485075 11 12 13 14 11 C 0.000000 12 C 2.310682 0.000000 13 H 1.090026 2.533990 0.000000 14 H 2.526872 1.091297 2.333379 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.6330457 2.1086783 2.0388880 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2963170067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000030 0.001223 0.000004 Rot= 1.000000 -0.000099 0.000111 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.356986727725E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.78D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=2.60D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.97D-04 Max=7.33D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.33D-04 Max=9.59D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.21D-05 Max=1.51D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.27D-06 Max=1.74D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.56D-07 Max=2.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.78D-08 Max=2.31D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.83D-09 Max=4.50D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013532 -0.006851384 0.000293159 2 1 -0.000006640 -0.000479585 0.000083182 3 6 -0.000700362 0.006042042 -0.001563923 4 1 -0.000637253 0.000834418 -0.000181727 5 1 0.000590621 0.000578866 -0.000379825 6 1 -0.000077482 0.000840418 -0.000314571 7 6 0.000419204 0.005755307 0.001689284 8 1 0.000599587 0.000948763 0.000195248 9 1 -0.000520026 0.000543717 0.000455836 10 1 -0.000081456 0.000642370 0.000290405 11 6 -0.001872574 -0.004230754 0.004668830 12 6 0.002211709 -0.003701847 -0.005104084 13 1 -0.000512063 -0.000518607 0.000884980 14 1 0.000573206 -0.000403724 -0.001016791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006851384 RMS 0.002282964 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 = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.003176463 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 7.11354 # 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 7 0 -0.001197 0.362644 0.003251 2 1 0 -0.001639 1.374673 0.076284 3 6 0 -2.504333 0.109701 0.067578 4 1 0 -2.746463 -0.255093 1.080047 5 1 0 -2.668321 1.192412 0.055366 6 1 0 -3.238730 -0.338944 -0.617775 7 6 0 2.511309 0.121854 -0.003432 8 1 0 2.908608 -0.330194 -0.928092 9 1 0 2.615406 1.207708 -0.098499 10 1 0 3.167014 -0.201122 0.819159 11 6 0 -1.131247 -0.304847 -0.297100 12 6 0 1.123702 -0.341950 0.217266 13 1 0 -1.045502 -1.331505 -0.652542 14 1 0 1.033047 -1.412417 0.407665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014660 0.000000 3 C 2.516706 2.804231 0.000000 4 H 3.012901 3.346302 1.103084 0.000000 5 H 2.793703 2.672985 1.095128 1.775204 0.000000 6 H 3.370388 3.727862 1.100150 1.769734 1.767353 7 C 2.524027 2.809060 5.016160 5.381466 5.289434 8 H 3.132792 3.519215 5.521304 6.001507 5.864098 9 H 2.751563 2.628184 5.238791 5.681408 5.285988 10 H 3.319804 3.615986 5.729369 5.919475 6.047846 11 C 1.346391 2.058208 1.479935 2.123189 2.174537 12 C 1.344490 2.057440 3.659103 3.966120 4.093887 13 H 2.095418 2.990691 2.173439 2.655898 3.082991 14 H 2.093813 2.991363 3.865949 4.009513 4.539754 6 7 8 9 10 6 H 0.000000 7 C 5.801094 0.000000 8 H 6.155171 1.103264 0.000000 9 H 6.077227 1.094967 1.771816 0.000000 10 H 6.566379 1.100417 1.770966 1.769511 0.000000 11 C 2.132013 3.679202 4.088914 4.045327 4.442054 12 C 4.441634 1.479620 2.120819 2.174012 2.134768 13 H 2.407620 3.896729 4.088219 4.489634 4.603147 14 H 4.522383 2.169849 2.544245 3.102437 2.488047 11 12 13 14 11 C 0.000000 12 C 2.313167 0.000000 13 H 1.089824 2.537958 0.000000 14 H 2.531318 1.091040 2.334727 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.6922993 2.1071223 2.0355866 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2847656231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000029 0.001223 0.000004 Rot= 1.000000 -0.000099 0.000113 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.348558916065E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.30D-02 Max=1.79D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.20D-03 Max=2.63D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.00D-04 Max=7.37D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.32D-04 Max=9.50D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.52D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.26D-06 Max=1.74D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.57D-07 Max=2.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.75D-08 Max=2.31D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=4.48D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000015013 -0.006669391 0.000284760 2 1 -0.000005891 -0.000466769 0.000080906 3 6 -0.000550312 0.005875274 -0.001548205 4 1 -0.000610226 0.000822732 -0.000184440 5 1 0.000590149 0.000554813 -0.000372808 6 1 -0.000057130 0.000816007 -0.000310893 7 6 0.000279759 0.005588899 0.001673658 8 1 0.000571596 0.000932177 0.000199022 9 1 -0.000520077 0.000521262 0.000447343 10 1 -0.000095718 0.000620082 0.000286377 11 6 -0.001813629 -0.004126715 0.004632038 12 6 0.002138073 -0.003586386 -0.005059013 13 1 -0.000499469 -0.000499264 0.000874016 14 1 0.000557863 -0.000382722 -0.001002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.006669391 RMS 0.002229379 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 = 0.000000033 at pt 17 Maximum DWI gradient std dev = 0.003269373 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 7.28293 # 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 7 0 -0.001183 0.353997 0.003621 2 1 0 -0.001753 1.366260 0.077741 3 6 0 -2.505083 0.118604 0.065199 4 1 0 -2.757566 -0.240359 1.077151 5 1 0 -2.657661 1.202947 0.048565 6 1 0 -3.239800 -0.324314 -0.623561 7 6 0 2.511650 0.130326 -0.000846 8 1 0 2.919105 -0.313564 -0.924950 9 1 0 2.605991 1.217562 -0.090390 10 1 0 3.165249 -0.189996 0.824476 11 6 0 -1.133942 -0.311099 -0.290012 12 6 0 1.126895 -0.347360 0.209527 13 1 0 -1.054464 -1.340985 -0.636826 14 1 0 1.043054 -1.419906 0.389562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014973 0.000000 3 C 2.515694 2.797046 0.000000 4 H 3.017179 3.342835 1.103018 0.000000 5 H 2.789196 2.661084 1.095152 1.775134 0.000000 6 H 3.367804 3.719518 1.100171 1.769752 1.767248 7 C 2.522772 2.801946 5.017181 5.391115 5.279653 8 H 3.136234 3.515481 5.530730 6.019830 5.860704 9 H 2.748079 2.617386 5.230200 5.679474 5.265506 10 H 3.316026 3.606861 5.729259 5.928416 6.037269 11 C 1.345999 2.056849 1.480151 2.123745 2.174555 12 C 1.344194 2.056138 3.664589 3.981615 4.092948 13 H 2.095838 2.991318 2.174289 2.655117 3.084087 14 H 2.094304 2.991918 3.880915 4.038418 4.548728 6 7 8 9 10 6 H 0.000000 7 C 5.802900 0.000000 8 H 6.166284 1.103189 0.000000 9 H 6.069179 1.094989 1.771688 0.000000 10 H 6.568067 1.100434 1.770974 1.769455 0.000000 11 C 2.132151 3.683586 4.102480 4.045213 4.442949 12 C 4.445514 1.479860 2.121367 2.174087 2.134904 13 H 2.410288 3.909782 4.114348 4.499299 4.611525 14 H 4.535370 2.170808 2.543914 3.103121 2.491092 11 12 13 14 11 C 0.000000 12 C 2.315651 0.000000 13 H 1.089616 2.542033 0.000000 14 H 2.535860 1.090778 2.336511 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7371851 2.1058379 2.0325010 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2742767150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000029 0.001223 0.000004 Rot= 1.000000 -0.000099 0.000114 0.000005 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.340332227421E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.29D-02 Max=1.81D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.18D-03 Max=2.65D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.03D-04 Max=7.42D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=9.42D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.52D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.25D-06 Max=1.75D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.58D-07 Max=2.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.71D-08 Max=2.32D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=4.44D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000016446 -0.006481941 0.000275797 2 1 -0.000005159 -0.000453546 0.000078506 3 6 -0.000406842 0.005702561 -0.001530399 4 1 -0.000583173 0.000809751 -0.000186914 5 1 0.000588249 0.000530490 -0.000365328 6 1 -0.000037508 0.000790722 -0.000306839 7 6 0.000147114 0.005416997 0.001655533 8 1 0.000543689 0.000914243 0.000202451 9 1 -0.000518767 0.000498559 0.000438347 10 1 -0.000109176 0.000597197 0.000281962 11 6 -0.001753960 -0.004017296 0.004589102 12 6 0.002063487 -0.003466576 -0.005006819 13 1 -0.000486387 -0.000479579 0.000862077 14 1 0.000541986 -0.000361583 -0.000987477 ------------------------------------------------------------------- Cartesian Forces: Max 0.006481941 RMS 0.002174020 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 = 0.000000034 at pt 17 Maximum DWI gradient std dev = 0.003368843 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 7.45232 # 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 7 0 -0.001167 0.345383 0.003987 2 1 0 -0.001857 1.357881 0.079191 3 6 0 -2.505631 0.127460 0.062787 4 1 0 -2.768457 -0.225500 1.074144 5 1 0 -2.646770 1.213302 0.041730 6 1 0 -3.240537 -0.309786 -0.629419 7 6 0 2.511795 0.138742 0.001776 8 1 0 2.929361 -0.296851 -0.921672 9 1 0 2.596366 1.227247 -0.082241 10 1 0 3.163194 -0.179017 0.829845 11 6 0 -1.136611 -0.317337 -0.282812 12 6 0 1.130052 -0.352718 0.201676 13 1 0 -1.063411 -1.350347 -0.620933 14 1 0 1.053021 -1.427200 0.371284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015288 0.000000 3 C 2.514615 2.789819 0.000000 4 H 3.021430 3.339327 1.102951 0.000000 5 H 2.784586 2.649126 1.095178 1.775059 0.000000 6 H 3.365111 3.711104 1.100191 1.769771 1.767143 7 C 2.521445 2.794770 5.017810 5.400344 5.269446 8 H 3.139634 3.511681 5.539705 6.037674 5.856785 9 H 2.744503 2.606509 5.221201 5.677062 5.244620 10 H 3.312132 3.597650 5.728690 5.936862 6.026222 11 C 1.345617 2.055497 1.480371 2.124308 2.174571 12 C 1.343906 2.054841 3.669885 3.996969 4.091746 13 H 2.096280 2.991918 2.175175 2.654383 3.085197 14 H 2.094820 2.992451 3.895657 4.067161 4.557335 6 7 8 9 10 6 H 0.000000 7 C 5.804215 0.000000 8 H 6.176829 1.103113 0.000000 9 H 6.060636 1.095013 1.771555 0.000000 10 H 6.569195 1.100450 1.770982 1.769399 0.000000 11 C 2.132299 3.687800 4.115907 4.044884 4.443587 12 C 4.449114 1.480104 2.121920 2.174161 2.135049 13 H 2.413030 3.922659 4.140353 4.508675 4.619628 14 H 4.548040 2.171804 2.543634 3.103818 2.494207 11 12 13 14 11 C 0.000000 12 C 2.318134 0.000000 13 H 1.089401 2.546219 0.000000 14 H 2.540498 1.090509 2.338736 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7676832 2.1048220 2.0296308 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2648458703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000028 0.001222 0.000004 Rot= 1.000000 -0.000099 0.000115 0.000005 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.332313512864E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.29D-02 Max=1.82D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.15D-03 Max=2.67D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.06D-04 Max=7.45D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.29D-04 Max=9.37D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.19D-05 Max=1.53D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.23D-06 Max=1.77D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.59D-07 Max=2.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.68D-08 Max=2.36D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=4.41D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017794 -0.006289036 0.000266325 2 1 -0.000004449 -0.000439918 0.000075991 3 6 -0.000270186 0.005524057 -0.001510398 4 1 -0.000556120 0.000795457 -0.000189124 5 1 0.000584909 0.000505936 -0.000357376 6 1 -0.000018670 0.000764596 -0.000302380 7 6 0.000021506 0.005239776 0.001634770 8 1 0.000515898 0.000894954 0.000205499 9 1 -0.000516091 0.000475651 0.000428835 10 1 -0.000121783 0.000573756 0.000277141 11 6 -0.001693483 -0.003902636 0.004539615 12 6 0.001987908 -0.003342676 -0.004947120 13 1 -0.000472806 -0.000459574 0.000849103 14 1 0.000525571 -0.000340344 -0.000970880 ------------------------------------------------------------------- Cartesian Forces: Max 0.006289036 RMS 0.002116843 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 = 0.000000034 at pt 17 Maximum DWI gradient std dev = 0.003475806 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 7.62171 # 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 7 0 -0.001149 0.336805 0.004351 2 1 0 -0.001950 1.349540 0.080630 3 6 0 -2.505979 0.136268 0.060343 4 1 0 -2.779136 -0.210519 1.071023 5 1 0 -2.635651 1.223471 0.034861 6 1 0 -3.240940 -0.295367 -0.635348 7 6 0 2.511747 0.147099 0.004435 8 1 0 2.939374 -0.280061 -0.918256 9 1 0 2.586537 1.236759 -0.074052 10 1 0 3.160848 -0.168191 0.835268 11 6 0 -1.139255 -0.323557 -0.275500 12 6 0 1.133173 -0.358022 0.193712 13 1 0 -1.072341 -1.359586 -0.604861 14 1 0 1.062946 -1.434294 0.352829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015603 0.000000 3 C 2.513468 2.782552 0.000000 4 H 3.025651 3.335779 1.102882 0.000000 5 H 2.779876 2.637114 1.095205 1.774978 0.000000 6 H 3.362306 3.702620 1.100210 1.769792 1.767038 7 C 2.520047 2.787534 5.018049 5.409154 5.258823 8 H 3.142993 3.507815 5.548230 6.055033 5.852346 9 H 2.740836 2.595557 5.211800 5.674175 5.223341 10 H 3.308122 3.588353 5.727663 5.944811 6.014713 11 C 1.345243 2.054153 1.480596 2.124879 2.174586 12 C 1.343625 2.053548 3.674988 4.012181 4.090280 13 H 2.096744 2.992490 2.176096 2.653694 3.086319 14 H 2.095359 2.992963 3.910171 4.095732 4.565571 6 7 8 9 10 6 H 0.000000 7 C 5.805041 0.000000 8 H 6.186804 1.103037 0.000000 9 H 6.051607 1.095040 1.771417 0.000000 10 H 6.569762 1.100465 1.770992 1.769345 0.000000 11 C 2.132455 3.691842 4.129194 4.044341 4.443965 12 C 4.452430 1.480351 2.122478 2.174233 2.135204 13 H 2.415846 3.935356 4.166227 4.517760 4.627448 14 H 4.560381 2.172835 2.543402 3.104526 2.497390 11 12 13 14 11 C 0.000000 12 C 2.320620 0.000000 13 H 1.089179 2.550518 0.000000 14 H 2.545235 1.090235 2.341410 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7838311 2.1040716 2.0269756 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2564705417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000028 0.001220 0.000004 Rot= 1.000000 -0.000099 0.000117 0.000005 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.324509787754E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.29D-02 Max=1.83D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.13D-03 Max=2.70D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.08D-04 Max=7.49D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.28D-04 Max=9.32D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.19D-05 Max=1.54D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.22D-06 Max=1.80D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.60D-07 Max=2.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.64D-08 Max=2.41D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.46D-09 Max=4.37D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019050 -0.006090699 0.000256372 2 1 -0.000003767 -0.000425881 0.000073367 3 6 -0.000140594 0.005339917 -0.001488098 4 1 -0.000529086 0.000779830 -0.000191038 5 1 0.000580113 0.000481200 -0.000348938 6 1 -0.000000673 0.000737664 -0.000297494 7 6 -0.000096818 0.005057425 0.001611237 8 1 0.000488251 0.000874302 0.000208128 9 1 -0.000512042 0.000452578 0.000418792 10 1 -0.000133487 0.000549804 0.000271889 11 6 -0.001632135 -0.003782877 0.004483174 12 6 0.001911291 -0.003214945 -0.004879510 13 1 -0.000458720 -0.000439267 0.000835027 14 1 0.000508618 -0.000319051 -0.000952908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006090699 RMS 0.002057805 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 = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.003591167 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 7.79110 # 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 7 0 -0.001129 0.328265 0.004710 2 1 0 -0.002034 1.341237 0.082059 3 6 0 -2.506127 0.145022 0.057866 4 1 0 -2.789601 -0.195424 1.067785 5 1 0 -2.624312 1.233450 0.027958 6 1 0 -3.241005 -0.281066 -0.641352 7 6 0 2.511507 0.155394 0.007130 8 1 0 2.949144 -0.263201 -0.914700 9 1 0 2.576511 1.246093 -0.065825 10 1 0 3.158210 -0.157528 0.840742 11 6 0 -1.141872 -0.329757 -0.268074 12 6 0 1.136257 -0.363265 0.185634 13 1 0 -1.081250 -1.368699 -0.588605 14 1 0 1.072823 -1.441183 0.334199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015921 0.000000 3 C 2.512254 2.775247 0.000000 4 H 3.029843 3.332193 1.102813 0.000000 5 H 2.775066 2.625050 1.095235 1.774892 0.000000 6 H 3.359387 3.694066 1.100229 1.769816 1.766932 7 C 2.518577 2.780238 5.017901 5.417546 5.247788 8 H 3.146308 3.503883 5.556303 6.071904 5.847391 9 H 2.737081 2.584534 5.202006 5.670820 5.201684 10 H 3.303992 3.578972 5.726180 5.952263 6.002749 11 C 1.344879 2.052814 1.480825 2.125459 2.174599 12 C 1.343352 2.052258 3.679896 4.027247 4.088550 13 H 2.097230 2.993034 2.177051 2.653048 3.087454 14 H 2.095920 2.993452 3.924447 4.124122 4.573429 6 7 8 9 10 6 H 0.000000 7 C 5.805379 0.000000 8 H 6.196207 1.102959 0.000000 9 H 6.042098 1.095068 1.771274 0.000000 10 H 6.569766 1.100479 1.771003 1.769291 0.000000 11 C 2.132620 3.695712 4.142338 4.043585 4.444079 12 C 4.455456 1.480602 2.123042 2.174304 2.135366 13 H 2.418733 3.947868 4.191961 4.526550 4.634975 14 H 4.572383 2.173900 2.543220 3.105245 2.500639 11 12 13 14 11 C 0.000000 12 C 2.323111 0.000000 13 H 1.088952 2.554932 0.000000 14 H 2.550074 1.089955 2.344537 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7857234 2.1035838 2.0245354 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2491498031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000027 0.001218 0.000004 Rot= 1.000000 -0.000099 0.000119 0.000005 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316928242475E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.29D-02 Max=1.85D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.11D-03 Max=2.72D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.11D-04 Max=7.52D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.27D-04 Max=9.26D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.18D-05 Max=1.54D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.21D-06 Max=1.83D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.60D-07 Max=2.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.60D-08 Max=2.44D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.39D-09 Max=4.32D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020187 -0.005886944 0.000245997 2 1 -0.000003116 -0.000411452 0.000070639 3 6 -0.000018349 0.005150290 -0.001463381 4 1 -0.000502101 0.000762854 -0.000192627 5 1 0.000573852 0.000456322 -0.000340005 6 1 0.000016432 0.000709963 -0.000292155 7 6 -0.000207595 0.004870135 0.001584784 8 1 0.000460779 0.000852281 0.000210298 9 1 -0.000506613 0.000429379 0.000408208 10 1 -0.000144237 0.000525385 0.000266189 11 6 -0.001569860 -0.003658143 0.004419342 12 6 0.001833618 -0.003083639 -0.004803575 13 1 -0.000444122 -0.000418678 0.000819784 14 1 0.000491125 -0.000297753 -0.000933498 ------------------------------------------------------------------- Cartesian Forces: Max 0.005886944 RMS 0.001996854 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 = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.003716158 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 7.96049 # 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 7 0 -0.001107 0.319764 0.005066 2 1 0 -0.002107 1.332975 0.083475 3 6 0 -2.506076 0.153718 0.055356 4 1 0 -2.799850 -0.180218 1.064426 5 1 0 -2.612757 1.243236 0.021025 6 1 0 -3.240733 -0.266892 -0.647430 7 6 0 2.511075 0.163621 0.009862 8 1 0 2.958669 -0.246277 -0.911000 9 1 0 2.566293 1.255246 -0.057560 10 1 0 3.155280 -0.147036 0.846268 11 6 0 -1.144462 -0.335933 -0.260533 12 6 0 1.139301 -0.368445 0.177442 13 1 0 -1.090136 -1.377682 -0.572165 14 1 0 1.082650 -1.447861 0.315393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016241 0.000000 3 C 2.510970 2.767904 0.000000 4 H 3.034005 3.328570 1.102742 0.000000 5 H 2.770157 2.612938 1.095266 1.774799 0.000000 6 H 3.356351 3.685443 1.100246 1.769841 1.766825 7 C 2.517034 2.772885 5.017367 5.425518 5.236348 8 H 3.149579 3.499887 5.563926 6.088284 5.841926 9 H 2.733238 2.573444 5.191824 5.667001 5.179660 10 H 3.299743 3.569507 5.724242 5.959217 5.990336 11 C 1.344524 2.051480 1.481059 2.126046 2.174612 12 C 1.343085 2.050969 3.684608 4.042163 4.086554 13 H 2.097738 2.993548 2.178039 2.652446 3.088601 14 H 2.096505 2.993916 3.938481 4.152322 4.580905 6 7 8 9 10 6 H 0.000000 7 C 5.805228 0.000000 8 H 6.205036 1.102880 0.000000 9 H 6.032114 1.095098 1.771127 0.000000 10 H 6.569207 1.100492 1.771015 1.769238 0.000000 11 C 2.132793 3.699408 4.155337 4.042617 4.443926 12 C 4.458187 1.480857 2.123612 2.174374 2.135537 13 H 2.421691 3.960188 4.217547 4.535042 4.642197 14 H 4.584033 2.174999 2.543086 3.105975 2.503951 11 12 13 14 11 C 0.000000 12 C 2.325609 0.000000 13 H 1.088718 2.559465 0.000000 14 H 2.555016 1.089669 2.348123 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7735108 2.1033562 2.0223104 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2428844701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000027 0.001216 0.000003 Rot= 1.000000 -0.000099 0.000120 0.000006 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.309576253453E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.29D-02 Max=1.86D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.09D-03 Max=2.74D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.13D-04 Max=7.55D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.25D-04 Max=9.20D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.17D-05 Max=1.55D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.20D-06 Max=1.85D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.60D-07 Max=2.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.56D-08 Max=2.48D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.31D-09 Max=4.27D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000021207 -0.005677797 0.000235237 2 1 -0.000002497 -0.000396628 0.000067814 3 6 0.000096267 0.004955342 -0.001436133 4 1 -0.000475192 0.000744507 -0.000193858 5 1 0.000566104 0.000431349 -0.000330562 6 1 0.000032584 0.000681533 -0.000286338 7 6 -0.000310549 0.004678101 0.001555275 8 1 0.000433516 0.000828888 0.000211971 9 1 -0.000499795 0.000406097 0.000397065 10 1 -0.000153982 0.000500549 0.000260012 11 6 -0.001506628 -0.003528577 0.004347695 12 6 0.001754873 -0.002949038 -0.004718893 13 1 -0.000429007 -0.000397828 0.000803300 14 1 0.000473099 -0.000276497 -0.000912586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005677797 RMS 0.001933943 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 = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.003852064 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 8.12988 # 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 7 0 -0.001083 0.311304 0.005416 2 1 0 -0.002171 1.324756 0.084878 3 6 0 -2.505827 0.162354 0.052812 4 1 0 -2.809883 -0.164908 1.060943 5 1 0 -2.600991 1.252823 0.014061 6 1 0 -3.240121 -0.252851 -0.653583 7 6 0 2.510452 0.171777 0.012631 8 1 0 2.967948 -0.229296 -0.907154 9 1 0 2.555890 1.264214 -0.049257 10 1 0 3.152058 -0.136723 0.851844 11 6 0 -1.147025 -0.342081 -0.252876 12 6 0 1.142307 -0.373557 0.169135 13 1 0 -1.098996 -1.386531 -0.555536 14 1 0 1.092422 -1.454324 0.296412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016563 0.000000 3 C 2.509616 2.760525 0.000000 4 H 3.038137 3.324914 1.102669 0.000000 5 H 2.765150 2.600779 1.095299 1.774700 0.000000 6 H 3.353196 3.676750 1.100262 1.769870 1.766718 7 C 2.515418 2.765476 5.016449 5.433073 5.224511 8 H 3.152804 3.495828 5.571098 6.104169 5.835957 9 H 2.729311 2.562291 5.181264 5.662725 5.157282 10 H 3.295370 3.559960 5.721849 5.965673 5.977481 11 C 1.344177 2.050150 1.481297 2.126642 2.174624 12 C 1.342825 2.049682 3.689121 4.056927 4.084291 13 H 2.098267 2.994033 2.179060 2.651886 3.089760 14 H 2.097111 2.994356 3.952263 4.180321 4.587992 6 7 8 9 10 6 H 0.000000 7 C 5.804588 0.000000 8 H 6.213290 1.102799 0.000000 9 H 6.021664 1.095131 1.770974 0.000000 10 H 6.568085 1.100503 1.771028 1.769186 0.000000 11 C 2.132974 3.702929 4.168190 4.041439 4.443500 12 C 4.460618 1.481116 2.124188 2.174444 2.135715 13 H 2.424718 3.972311 4.242978 4.543232 4.649107 14 H 4.595319 2.176131 2.543002 3.106714 2.507324 11 12 13 14 11 C 0.000000 12 C 2.328116 0.000000 13 H 1.088478 2.564118 0.000000 14 H 2.560064 1.089379 2.352175 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7473984 2.1033862 2.0203010 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2376768175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000026 0.001212 0.000003 Rot= 1.000000 -0.000098 0.000122 0.000006 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.302461394228E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=1.87D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.07D-03 Max=2.76D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.15D-04 Max=7.57D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.23D-04 Max=9.12D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.55D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.19D-06 Max=1.88D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.60D-07 Max=2.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.53D-08 Max=2.51D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.24D-09 Max=4.21D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022088 -0.005463292 0.000224127 2 1 -0.000001913 -0.000381420 0.000064901 3 6 0.000202947 0.004755241 -0.001406240 4 1 -0.000448387 0.000724769 -0.000194696 5 1 0.000556849 0.000406325 -0.000320594 6 1 0.000047724 0.000652411 -0.000280020 7 6 -0.000405394 0.004481533 0.001522568 8 1 0.000406493 0.000804116 0.000213101 9 1 -0.000491577 0.000382776 0.000385350 10 1 -0.000162666 0.000475345 0.000253342 11 6 -0.001442404 -0.003394307 0.004267789 12 6 0.001675067 -0.002811429 -0.004625027 13 1 -0.000413371 -0.000376738 0.000785506 14 1 0.000454543 -0.000255330 -0.000890106 ------------------------------------------------------------------- Cartesian Forces: Max 0.005463292 RMS 0.001869017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 17 Maximum DWI gradient std dev = 0.004000451 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 8.29927 # 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 7 0 -0.001057 0.302887 0.005762 2 1 0 -0.002225 1.316583 0.086267 3 6 0 -2.505381 0.170926 0.050234 4 1 0 -2.819699 -0.149500 1.057333 5 1 0 -2.589019 1.262209 0.007069 6 1 0 -3.239168 -0.238953 -0.659813 7 6 0 2.509641 0.179859 0.015435 8 1 0 2.976980 -0.212265 -0.903161 9 1 0 2.545308 1.272992 -0.040917 10 1 0 3.148543 -0.126597 0.857469 11 6 0 -1.149560 -0.348198 -0.245100 12 6 0 1.145271 -0.378596 0.160715 13 1 0 -1.107827 -1.395241 -0.538715 14 1 0 1.102135 -1.460565 0.277258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016888 0.000000 3 C 2.508192 2.753110 0.000000 4 H 3.042236 3.321224 1.102596 0.000000 5 H 2.760044 2.588577 1.095334 1.774596 0.000000 6 H 3.349917 3.667986 1.100278 1.769900 1.766610 7 C 2.513729 2.758012 5.015150 5.440211 5.212282 8 H 3.155983 3.491705 5.577820 6.119556 5.829488 9 H 2.725300 2.551078 5.170330 5.657998 5.134563 10 H 3.290872 3.550332 5.719003 5.971631 5.964191 11 C 1.343839 2.048824 1.481540 2.127247 2.174636 12 C 1.342571 2.048395 3.693432 4.071535 4.081760 13 H 2.098818 2.994487 2.180114 2.651367 3.090930 14 H 2.097739 2.994770 3.965788 4.208111 4.594684 6 7 8 9 10 6 H 0.000000 7 C 5.803461 0.000000 8 H 6.220966 1.102717 0.000000 9 H 6.010755 1.095166 1.770817 0.000000 10 H 6.566400 1.100514 1.771042 1.769135 0.000000 11 C 2.133162 3.706275 4.180891 4.040050 4.442798 12 C 4.462742 1.481379 2.124772 2.174512 2.135900 13 H 2.427814 3.984231 4.268243 4.551117 4.655692 14 H 4.606230 2.177295 2.542968 3.107462 2.510757 11 12 13 14 11 C 0.000000 12 C 2.330635 0.000000 13 H 1.088232 2.568895 0.000000 14 H 2.565219 1.089083 2.356696 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7076443 2.1036716 2.0185079 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2335306773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000026 0.001208 0.000003 Rot= 1.000000 -0.000098 0.000124 0.000006 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.295591446668E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.05D-03 Max=2.78D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.17D-04 Max=7.59D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.22D-04 Max=9.04D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.15D-05 Max=1.55D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.18D-06 Max=1.91D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.60D-07 Max=2.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.49D-08 Max=2.53D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.16D-09 Max=4.15D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022828 -0.005243448 0.000212733 2 1 -0.000001369 -0.000365819 0.000061903 3 6 0.000301368 0.004550170 -0.001373576 4 1 -0.000421716 0.000703620 -0.000195110 5 1 0.000546068 0.000381290 -0.000310089 6 1 0.000061796 0.000622646 -0.000273175 7 6 -0.000491830 0.004280658 0.001486513 8 1 0.000379740 0.000777963 0.000213648 9 1 -0.000481950 0.000359449 0.000373049 10 1 -0.000170234 0.000449827 0.000246154 11 6 -0.001377197 -0.003255486 0.004179155 12 6 0.001594246 -0.002671122 -0.004521537 13 1 -0.000397215 -0.000355437 0.000766325 14 1 0.000435465 -0.000234311 -0.000865992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243448 RMS 0.001802021 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 = 0.000000036 at pt 17 Maximum DWI gradient std dev = 0.004163605 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 8.46867 # 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 7 0 -0.001030 0.294515 0.006102 2 1 0 -0.002270 1.308458 0.087639 3 6 0 -2.504738 0.179429 0.047622 4 1 0 -2.829298 -0.134000 1.053592 5 1 0 -2.576846 1.271388 0.000050 6 1 0 -3.237871 -0.225205 -0.666121 7 6 0 2.508641 0.187862 0.018276 8 1 0 2.985765 -0.195190 -0.899018 9 1 0 2.534553 1.281579 -0.032540 10 1 0 3.144735 -0.116667 0.863143 11 6 0 -1.152065 -0.354281 -0.237206 12 6 0 1.148193 -0.383559 0.152180 13 1 0 -1.116625 -1.403809 -0.521702 14 1 0 1.111785 -1.466581 0.257932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017217 0.000000 3 C 2.506696 2.745661 0.000000 4 H 3.046303 3.317505 1.102520 0.000000 5 H 2.754841 2.576333 1.095372 1.774485 0.000000 6 H 3.346511 3.659152 1.100292 1.769933 1.766502 7 C 2.511965 2.750494 5.013472 5.446932 5.199668 8 H 3.159113 3.487520 5.584092 6.134442 5.822526 9 H 2.721207 2.539810 5.159032 5.652826 5.111513 10 H 3.286248 3.540625 5.715705 5.977092 5.950472 11 C 1.343510 2.047500 1.481788 2.127861 2.174648 12 C 1.342325 2.047108 3.697538 4.085983 4.078960 13 H 2.099390 2.994909 2.181199 2.650889 3.092111 14 H 2.098389 2.995156 3.979047 4.235680 4.600976 6 7 8 9 10 6 H 0.000000 7 C 5.801847 0.000000 8 H 6.228064 1.102634 0.000000 9 H 5.999392 1.095203 1.770655 0.000000 10 H 6.564152 1.100525 1.771058 1.769085 0.000000 11 C 2.133358 3.709442 4.193440 4.038450 4.441815 12 C 4.464555 1.481645 2.125363 2.174580 2.136090 13 H 2.430977 3.995942 4.293336 4.558694 4.661944 14 H 4.616752 2.178491 2.542984 3.108219 2.514246 11 12 13 14 11 C 0.000000 12 C 2.333167 0.000000 13 H 1.087981 2.573797 0.000000 14 H 2.570485 1.088782 2.361691 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.6545558 2.1042103 2.0169320 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2304511749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000025 0.001204 0.000003 Rot= 1.000000 -0.000098 0.000125 0.000007 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.288974411857E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=1.90D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.03D-03 Max=2.80D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.20D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.20D-04 Max=8.94D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.54D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.17D-06 Max=1.94D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.59D-07 Max=2.13D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.45D-08 Max=2.55D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=4.09D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023417 -0.005018309 0.000201092 2 1 -0.000000863 -0.000349838 0.000058831 3 6 0.000391194 0.004340316 -0.001338022 4 1 -0.000395211 0.000681040 -0.000195062 5 1 0.000533738 0.000356292 -0.000299030 6 1 0.000074737 0.000592279 -0.000265780 7 6 -0.000569549 0.004075705 0.001446970 8 1 0.000353290 0.000750426 0.000213564 9 1 -0.000470903 0.000336162 0.000360145 10 1 -0.000176626 0.000424049 0.000238428 11 6 -0.001311005 -0.003112256 0.004081332 12 6 0.001512445 -0.002528424 -0.004407971 13 1 -0.000380538 -0.000333950 0.000745682 14 1 0.000415874 -0.000213491 -0.000840179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018309 RMS 0.001732897 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.004343703 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 8.63806 # 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 7 0 -0.001000 0.286189 0.006436 2 1 0 -0.002305 1.300383 0.088995 3 6 0 -2.503899 0.187859 0.044976 4 1 0 -2.838678 -0.118413 1.049716 5 1 0 -2.564478 1.280358 -0.006993 6 1 0 -3.236230 -0.211615 -0.672508 7 6 0 2.507455 0.195783 0.021151 8 1 0 2.994301 -0.178078 -0.894723 9 1 0 2.523630 1.289970 -0.024128 10 1 0 3.140634 -0.106942 0.868863 11 6 0 -1.154540 -0.360326 -0.229192 12 6 0 1.151071 -0.388441 0.143530 13 1 0 -1.125388 -1.412231 -0.504492 14 1 0 1.121367 -1.472365 0.238435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017549 0.000000 3 C 2.505126 2.738178 0.000000 4 H 3.050336 3.313756 1.102443 0.000000 5 H 2.749540 2.564049 1.095411 1.774368 0.000000 6 H 3.342975 3.650246 1.100305 1.769969 1.766393 7 C 2.510127 2.742925 5.011416 5.453238 5.186675 8 H 3.162192 3.483273 5.589914 6.148824 5.815077 9 H 2.717033 2.528488 5.147375 5.647215 5.088147 10 H 3.281494 3.530839 5.711957 5.982057 5.936332 11 C 1.343189 2.046178 1.482041 2.128485 2.174660 12 C 1.342084 2.045819 3.701438 4.100266 4.075887 13 H 2.099983 2.995299 2.182315 2.650451 3.093303 14 H 2.099059 2.995514 3.992033 4.263018 4.606862 6 7 8 9 10 6 H 0.000000 7 C 5.799746 0.000000 8 H 6.234582 1.102549 0.000000 9 H 5.987582 1.095243 1.770489 0.000000 10 H 6.561340 1.100534 1.771076 1.769036 0.000000 11 C 2.133560 3.712430 4.205832 4.036641 4.440546 12 C 4.466049 1.481914 2.125962 2.174647 2.136284 13 H 2.434207 4.007437 4.318246 4.565958 4.667851 14 H 4.626874 2.179718 2.543050 3.108984 2.517789 11 12 13 14 11 C 0.000000 12 C 2.335713 0.000000 13 H 1.087724 2.578826 0.000000 14 H 2.575861 1.088477 2.367164 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.5884878 2.1050002 2.0155744 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2284448233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000024 0.001199 0.000003 Rot= 1.000000 -0.000097 0.000127 0.000007 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282618520898E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=1.91D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.01D-03 Max=2.82D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.22D-04 Max=7.63D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.18D-04 Max=8.83D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.54D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.16D-06 Max=1.96D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.59D-07 Max=2.12D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.41D-08 Max=2.56D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.02D-09 Max=4.02D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023850 -0.004787921 0.000189270 2 1 -0.000000400 -0.000333480 0.000055687 3 6 0.000472074 0.004125881 -0.001299451 4 1 -0.000368904 0.000657007 -0.000194512 5 1 0.000519834 0.000331377 -0.000287400 6 1 0.000086484 0.000561362 -0.000257811 7 6 -0.000638229 0.003866917 0.001403796 8 1 0.000327177 0.000721504 0.000212802 9 1 -0.000458426 0.000312955 0.000346623 10 1 -0.000181783 0.000398072 0.000230144 11 6 -0.001243847 -0.002964772 0.003973830 12 6 0.001429732 -0.002383668 -0.004283881 13 1 -0.000363344 -0.000312303 0.000723500 14 1 0.000395782 -0.000192930 -0.000812597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787921 RMS 0.001661585 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.004543742 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 8.80745 # 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 7 0 -0.000970 0.277912 0.006765 2 1 0 -0.002331 1.292361 0.090332 3 6 0 -2.502865 0.196214 0.042296 4 1 0 -2.847839 -0.102748 1.045701 5 1 0 -2.551919 1.289115 -0.014059 6 1 0 -3.234242 -0.198191 -0.678975 7 6 0 2.506083 0.203618 0.024060 8 1 0 3.002587 -0.160938 -0.890274 9 1 0 2.512547 1.298163 -0.015680 10 1 0 3.136241 -0.097428 0.874628 11 6 0 -1.156983 -0.366330 -0.221057 12 6 0 1.153904 -0.393238 0.134767 13 1 0 -1.134110 -1.420502 -0.487085 14 1 0 1.130877 -1.477914 0.218770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017885 0.000000 3 C 2.503481 2.730662 0.000000 4 H 3.054334 3.309981 1.102365 0.000000 5 H 2.744141 2.551727 1.095452 1.774245 0.000000 6 H 3.339306 3.641267 1.100318 1.770007 1.766283 7 C 2.508213 2.735305 5.008986 5.459129 5.173311 8 H 3.165221 3.478965 5.595288 6.162700 5.807146 9 H 2.712781 2.517118 5.135368 5.641172 5.064474 10 H 3.276608 3.520976 5.707760 5.986528 5.921777 11 C 1.342877 2.044857 1.482298 2.129119 2.174671 12 C 1.341850 2.044529 3.705127 4.114382 4.072541 13 H 2.100597 2.995657 2.183462 2.650052 3.094505 14 H 2.099750 2.995844 4.004738 4.290114 4.612337 6 7 8 9 10 6 H 0.000000 7 C 5.797158 0.000000 8 H 6.240518 1.102463 0.000000 9 H 5.975334 1.095285 1.770319 0.000000 10 H 6.557964 1.100543 1.771095 1.768988 0.000000 11 C 2.133767 3.715236 4.218064 4.034621 4.438988 12 C 4.467219 1.482188 2.126570 2.174714 2.136483 13 H 2.437502 4.018712 4.342964 4.572906 4.673403 14 H 4.636583 2.180975 2.543168 3.109756 2.521384 11 12 13 14 11 C 0.000000 12 C 2.338276 0.000000 13 H 1.087462 2.583986 0.000000 14 H 2.581351 1.088167 2.373119 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.5098384 2.1060395 2.0144363 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2275194283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000024 0.001193 0.000003 Rot= 1.000000 -0.000097 0.000129 0.000007 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.276532245195E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=1.92D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.99D-03 Max=2.84D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.24D-04 Max=7.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.16D-04 Max=8.71D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.11D-05 Max=1.53D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.15D-06 Max=1.99D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.57D-07 Max=2.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.37D-08 Max=2.57D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.95D-09 Max=3.94D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000024131 -0.004552334 0.000177300 2 1 0.000000022 -0.000316754 0.000052483 3 6 0.000543640 0.003907074 -0.001257733 4 1 -0.000342831 0.000631503 -0.000193419 5 1 0.000504334 0.000306592 -0.000275183 6 1 0.000096974 0.000529946 -0.000249243 7 6 -0.000697541 0.003654557 0.001356845 8 1 0.000301434 0.000691198 0.000211312 9 1 -0.000444505 0.000289869 0.000332466 10 1 -0.000185643 0.000371957 0.000221281 11 6 -0.001175762 -0.002813198 0.003856170 12 6 0.001346181 -0.002237191 -0.004148790 13 1 -0.000345638 -0.000290526 0.000699696 14 1 0.000375206 -0.000172691 -0.000783184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552334 RMS 0.001588020 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.004767160 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 8.97684 # 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 7 0 -0.000937 0.269686 0.007086 2 1 0 -0.002349 1.284393 0.091649 3 6 0 -2.501637 0.204489 0.039581 4 1 0 -2.856782 -0.087012 1.041543 5 1 0 -2.539175 1.297656 -0.021145 6 1 0 -3.231905 -0.184941 -0.685525 7 6 0 2.504527 0.211363 0.027003 8 1 0 3.010624 -0.143774 -0.885670 9 1 0 2.501307 1.306154 -0.007197 10 1 0 3.131556 -0.088136 0.880436 11 6 0 -1.159394 -0.372289 -0.212800 12 6 0 1.156690 -0.397948 0.125891 13 1 0 -1.142790 -1.428619 -0.469478 14 1 0 1.140309 -1.483222 0.198940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018226 0.000000 3 C 2.501760 2.723113 0.000000 4 H 3.058298 3.306182 1.102284 0.000000 5 H 2.738644 2.539367 1.095495 1.774115 0.000000 6 H 3.335498 3.632214 1.100330 1.770048 1.766173 7 C 2.506222 2.727636 5.006184 5.464609 5.159581 8 H 3.168195 3.474596 5.600213 6.176069 5.798740 9 H 2.708450 2.505701 5.123017 5.634705 5.040509 10 H 3.271589 3.511038 5.703116 5.990506 5.906815 11 C 1.342573 2.043536 1.482561 2.129763 2.174683 12 C 1.341622 2.043236 3.708603 4.128325 4.068920 13 H 2.101233 2.995981 2.184639 2.649691 3.095717 14 H 2.100461 2.996143 4.017155 4.316958 4.617393 6 7 8 9 10 6 H 0.000000 7 C 5.794084 0.000000 8 H 6.245872 1.102375 0.000000 9 H 5.962652 1.095330 1.770144 0.000000 10 H 6.554025 1.100551 1.771116 1.768941 0.000000 11 C 2.133980 3.717858 4.230132 4.032391 4.437134 12 C 4.468057 1.482465 2.127188 2.174780 2.136684 13 H 2.440863 4.029758 4.367480 4.579534 4.678589 14 H 4.645866 2.182262 2.543339 3.110535 2.525028 11 12 13 14 11 C 0.000000 12 C 2.340858 0.000000 13 H 1.087194 2.589277 0.000000 14 H 2.586954 1.087853 2.379560 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.4190469 2.1073263 2.0135193 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2276841414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000023 0.001187 0.000003 Rot= 1.000000 -0.000097 0.000131 0.000008 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.270724306140E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=1.93D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.97D-03 Max=2.85D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.25D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.14D-04 Max=8.57D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.10D-05 Max=1.52D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.13D-06 Max=2.00D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.56D-07 Max=2.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.33D-08 Max=2.57D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.88D-09 Max=3.87D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000024242 -0.004311610 0.000165254 2 1 0.000000401 -0.000299661 0.000049225 3 6 0.000605505 0.003684130 -0.001212735 4 1 -0.000317026 0.000604507 -0.000191742 5 1 0.000487210 0.000281985 -0.000262362 6 1 0.000106140 0.000498087 -0.000240053 7 6 -0.000747147 0.003438893 0.001305995 8 1 0.000276095 0.000659510 0.000209038 9 1 -0.000429130 0.000266949 0.000317655 10 1 -0.000188141 0.000345769 0.000211820 11 6 -0.001106789 -0.002657705 0.003727837 12 6 0.001261901 -0.002089364 -0.004002256 13 1 -0.000327427 -0.000268659 0.000674193 14 1 0.000354167 -0.000152830 -0.000751868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311610 RMS 0.001512138 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.005018528 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 9.14623 # 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 7 0 -0.000904 0.261511 0.007402 2 1 0 -0.002358 1.276484 0.092946 3 6 0 -2.500215 0.212680 0.036830 4 1 0 -2.865508 -0.071211 1.037238 5 1 0 -2.526250 1.305977 -0.028248 6 1 0 -3.229218 -0.171872 -0.692158 7 6 0 2.502788 0.219014 0.029979 8 1 0 3.018409 -0.126596 -0.880910 9 1 0 2.489919 1.313941 0.001320 10 1 0 3.126580 -0.079074 0.886283 11 6 0 -1.161770 -0.378200 -0.204421 12 6 0 1.159427 -0.402564 0.116902 13 1 0 -1.151422 -1.436576 -0.451669 14 1 0 1.149659 -1.488284 0.178947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018572 0.000000 3 C 2.499962 2.715532 0.000000 4 H 3.062225 3.302362 1.102202 0.000000 5 H 2.733048 2.526972 1.095541 1.773980 0.000000 6 H 3.331549 3.623085 1.100341 1.770093 1.766063 7 C 2.504154 2.719920 5.003011 5.469680 5.145493 8 H 3.171115 3.470167 5.604691 6.188928 5.789865 9 H 2.704041 2.494242 5.110330 5.627821 5.016262 10 H 3.266433 3.501025 5.698027 5.993994 5.891453 11 C 1.342278 2.042215 1.482827 2.130418 2.174694 12 C 1.341400 2.041940 3.711862 4.142091 4.065021 13 H 2.101889 2.996271 2.185845 2.649369 3.096939 14 H 2.101192 2.996411 4.029275 4.343538 4.622027 6 7 8 9 10 6 H 0.000000 7 C 5.790523 0.000000 8 H 6.250641 1.102284 0.000000 9 H 5.949544 1.095377 1.769965 0.000000 10 H 6.549523 1.100559 1.771138 1.768894 0.000000 11 C 2.134198 3.720294 4.242032 4.029950 4.434981 12 C 4.468557 1.482745 2.127816 2.174846 2.136886 13 H 2.444288 4.040570 4.391786 4.585837 4.683399 14 H 4.654710 2.183579 2.543564 3.111320 2.528718 11 12 13 14 11 C 0.000000 12 C 2.343459 0.000000 13 H 1.086921 2.594702 0.000000 14 H 2.592674 1.087535 2.386488 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.3165876 2.1088590 2.0128250 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2289490532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000022 0.001180 0.000002 Rot= 1.000000 -0.000096 0.000133 0.000008 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.265203684089E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=1.94D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.95D-03 Max=2.87D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.27D-04 Max=7.67D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.12D-04 Max=8.41D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.08D-05 Max=1.51D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.12D-06 Max=2.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.54D-07 Max=2.31D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.29D-08 Max=2.56D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.81D-09 Max=3.79D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000024206 -0.004065812 0.000153179 2 1 0.000000737 -0.000282221 0.000045919 3 6 0.000657286 0.003457284 -0.001164328 4 1 -0.000291529 0.000576000 -0.000189436 5 1 0.000468438 0.000257605 -0.000248917 6 1 0.000113917 0.000465845 -0.000230217 7 6 -0.000786690 0.003220221 0.001251078 8 1 0.000251194 0.000626448 0.000205935 9 1 -0.000412289 0.000244235 0.000302179 10 1 -0.000189216 0.000319577 0.000201745 11 6 -0.001037015 -0.002498488 0.003588341 12 6 0.001177003 -0.001940543 -0.003843792 13 1 -0.000308721 -0.000246724 0.000646905 14 1 0.000332678 -0.000133425 -0.000718590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065812 RMS 0.001433870 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 = 0.000000039 at pt 17 Maximum DWI gradient std dev = 0.005303964 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 9.31562 # 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 7 0 -0.000869 0.253392 0.007710 2 1 0 -0.002360 1.268634 0.094221 3 6 0 -2.498601 0.220784 0.034044 4 1 0 -2.874017 -0.055355 1.032780 5 1 0 -2.513149 1.314076 -0.035364 6 1 0 -3.226177 -0.158992 -0.698879 7 6 0 2.500867 0.226568 0.032987 8 1 0 3.025942 -0.109409 -0.875992 9 1 0 2.478386 1.321520 0.009870 10 1 0 3.121313 -0.070250 0.892168 11 6 0 -1.164110 -0.384060 -0.195918 12 6 0 1.162114 -0.407084 0.107801 13 1 0 -1.160002 -1.444369 -0.433657 14 1 0 1.158921 -1.493097 0.158796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018923 0.000000 3 C 2.498084 2.707919 0.000000 4 H 3.066117 3.298523 1.102118 0.000000 5 H 2.727354 2.514542 1.095589 1.773837 0.000000 6 H 3.327453 3.613879 1.100351 1.770141 1.765952 7 C 2.502007 2.712157 4.999471 5.474344 5.131053 8 H 3.173978 3.465679 5.608722 6.201278 5.780527 9 H 2.699557 2.482743 5.097313 5.620529 4.991746 10 H 3.261139 3.490940 5.692496 5.996997 5.875699 11 C 1.341991 2.040892 1.483099 2.131085 2.174706 12 C 1.341184 2.040641 3.714901 4.155676 4.060843 13 H 2.102567 2.996527 2.187081 2.649083 3.098170 14 H 2.101942 2.996648 4.041091 4.369844 4.626231 6 7 8 9 10 6 H 0.000000 7 C 5.786477 0.000000 8 H 6.254824 1.102192 0.000000 9 H 5.936016 1.095427 1.769782 0.000000 10 H 6.544458 1.100566 1.771163 1.768849 0.000000 11 C 2.134419 3.722542 4.253760 4.027298 4.432523 12 C 4.468711 1.483028 2.128454 2.174911 2.137089 13 H 2.447777 4.051142 4.415870 4.591811 4.687822 14 H 4.663103 2.184924 2.543845 3.112111 2.532451 11 12 13 14 11 C 0.000000 12 C 2.346080 0.000000 13 H 1.086643 2.600261 0.000000 14 H 2.598511 1.087214 2.393905 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.2029687 2.1106360 2.0123552 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2313256748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000022 0.001172 0.000002 Rot= 1.000000 -0.000096 0.000135 0.000008 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.259979626168E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=1.95D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.94D-03 Max=2.89D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.29D-04 Max=7.68D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.09D-04 Max=8.23D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.06D-05 Max=1.49D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.11D-06 Max=2.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.51D-07 Max=2.41D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 20 RMS=6.25D-08 Max=2.55D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.75D-09 Max=3.70D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000024012 -0.003815023 0.000141135 2 1 0.000001031 -0.000264437 0.000042574 3 6 0.000698571 0.003226800 -0.001112379 4 1 -0.000266377 0.000545968 -0.000186455 5 1 0.000447990 0.000233502 -0.000234830 6 1 0.000120235 0.000433286 -0.000219709 7 6 -0.000815814 0.002998848 0.001191975 8 1 0.000226767 0.000592017 0.000201944 9 1 -0.000393968 0.000221769 0.000286018 10 1 -0.000188798 0.000293452 0.000191039 11 6 -0.000966519 -0.002335747 0.003437161 12 6 0.001091630 -0.001791131 -0.003672943 13 1 -0.000289533 -0.000224766 0.000617751 14 1 0.000310770 -0.000114538 -0.000683283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815023 RMS 0.001353147 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 = 0.000000039 at pt 17 Maximum DWI gradient std dev = 0.005630921 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 9.48501 # 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 7 0 -0.000833 0.245328 0.008012 2 1 0 -0.002354 1.260847 0.095472 3 6 0 -2.496795 0.228797 0.031221 4 1 0 -2.882310 -0.039453 1.028163 5 1 0 -2.499877 1.321950 -0.042490 6 1 0 -3.222780 -0.146306 -0.705689 7 6 0 2.498766 0.234020 0.036025 8 1 0 3.033223 -0.092221 -0.870916 9 1 0 2.466716 1.328890 0.018454 10 1 0 3.115757 -0.061672 0.898086 11 6 0 -1.166414 -0.389864 -0.187290 12 6 0 1.164747 -0.411504 0.098590 13 1 0 -1.168527 -1.451994 -0.415440 14 1 0 1.168091 -1.497655 0.138491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019279 0.000000 3 C 2.496125 2.700276 0.000000 4 H 3.069971 3.294669 1.102031 0.000000 5 H 2.721560 2.502078 1.095639 1.773688 0.000000 6 H 3.323205 3.604592 1.100361 1.770192 1.765842 7 C 2.499781 2.704349 4.995565 5.478604 5.116267 8 H 3.176782 3.461130 5.612308 6.213117 5.770734 9 H 2.694997 2.471207 5.083975 5.612838 4.966972 10 H 3.255704 3.480784 5.686524 5.999518 5.859560 11 C 1.341712 2.039567 1.483375 2.131763 2.174718 12 C 1.340974 2.039336 3.717716 4.169077 4.056383 13 H 2.103265 2.996748 2.188346 2.648832 3.099411 14 H 2.102712 2.996852 4.052596 4.395864 4.630002 6 7 8 9 10 6 H 0.000000 7 C 5.781944 0.000000 8 H 6.258418 1.102098 0.000000 9 H 5.922073 1.095480 1.769595 0.000000 10 H 6.538830 1.100573 1.771189 1.768805 0.000000 11 C 2.134643 3.724599 4.265311 4.024435 4.429755 12 C 4.468511 1.483315 2.129104 2.174975 2.137291 13 H 2.451330 4.061466 4.439723 4.597453 4.691848 14 H 4.671031 2.186297 2.544182 3.112908 2.536224 11 12 13 14 11 C 0.000000 12 C 2.348724 0.000000 13 H 1.086360 2.605958 0.000000 14 H 2.604467 1.086888 2.401814 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 26.0787271 2.1126556 2.0121120 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2348265705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000021 0.001164 0.000002 Rot= 1.000000 -0.000095 0.000137 0.000009 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255061653099E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=1.96D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.92D-03 Max=2.90D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.31D-04 Max=7.69D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.07D-04 Max=8.03D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.03D-05 Max=1.47D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.09D-06 Max=2.02D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.48D-07 Max=2.52D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 19 RMS=6.21D-08 Max=2.69D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.68D-09 Max=3.62D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023675 -0.003559328 0.000129164 2 1 0.000001282 -0.000246310 0.000039206 3 6 0.000728933 0.002992964 -0.001056746 4 1 -0.000241611 0.000514392 -0.000182751 5 1 0.000425842 0.000209726 -0.000220081 6 1 0.000125027 0.000400478 -0.000208505 7 6 -0.000834148 0.002775100 0.001128558 8 1 0.000202849 0.000556229 0.000197010 9 1 -0.000374156 0.000199593 0.000269156 10 1 -0.000186820 0.000267473 0.000179683 11 6 -0.000895411 -0.002169708 0.003273784 12 6 0.001005948 -0.001641538 -0.003489240 13 1 -0.000269878 -0.000202828 0.000586649 14 1 0.000288468 -0.000096243 -0.000645889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559328 RMS 0.001269898 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 = 0.000000040 at pt 17 Maximum DWI gradient std dev = 0.006009245 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 9.65441 # 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 7 0 -0.000795 0.237324 0.008306 2 1 0 -0.002340 1.253126 0.096699 3 6 0 -2.494798 0.236715 0.028363 4 1 0 -2.890392 -0.023516 1.023382 5 1 0 -2.486440 1.329597 -0.049618 6 1 0 -3.219024 -0.133821 -0.712592 7 6 0 2.496486 0.241368 0.039092 8 1 0 3.040250 -0.075039 -0.865681 9 1 0 2.454913 1.336048 0.027072 10 1 0 3.109913 -0.053351 0.904034 11 6 0 -1.168678 -0.395609 -0.178537 12 6 0 1.167326 -0.415821 0.089269 13 1 0 -1.176992 -1.459446 -0.397017 14 1 0 1.177163 -1.501955 0.118036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019641 0.000000 3 C 2.494083 2.692602 0.000000 4 H 3.073790 3.290805 1.101943 0.000000 5 H 2.715667 2.489580 1.095692 1.773533 0.000000 6 H 3.318801 3.595223 1.100370 1.770246 1.765730 7 C 2.497474 2.696498 4.991298 5.482466 5.101143 8 H 3.179525 3.456523 5.615448 6.224445 5.760491 9 H 2.690363 2.459638 5.070323 5.604760 4.941953 10 H 3.250127 3.470560 5.680116 6.001565 5.843044 11 C 1.341441 2.038240 1.483656 2.132454 2.174730 12 C 1.340769 2.038027 3.720304 4.182289 4.051639 13 H 2.103985 2.996933 2.189639 2.648616 3.100661 14 H 2.103501 2.997024 4.063780 4.421587 4.633333 6 7 8 9 10 6 H 0.000000 7 C 5.776924 0.000000 8 H 6.261421 1.102001 0.000000 9 H 5.907722 1.095535 1.769405 0.000000 10 H 6.532640 1.100580 1.771218 1.768761 0.000000 11 C 2.134869 3.726463 4.276681 4.021359 4.426674 12 C 4.467949 1.483604 2.129766 2.175039 2.137491 13 H 2.454946 4.071535 4.463335 4.602758 4.695465 14 H 4.678481 2.187698 2.544579 3.113709 2.540033 11 12 13 14 11 C 0.000000 12 C 2.351392 0.000000 13 H 1.086072 2.611792 0.000000 14 H 2.610541 1.086560 2.410214 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.9444252 2.1149163 2.0120974 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2394650767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000020 0.001156 0.000001 Rot= 1.000000 -0.000095 0.000139 0.000009 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.250459592017E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=1.97D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.90D-03 Max=2.92D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.32D-04 Max=7.70D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.05D-04 Max=7.81D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.00D-05 Max=1.45D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.07D-06 Max=2.02D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.44D-07 Max=2.64D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 18 RMS=6.17D-08 Max=3.15D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.63D-09 Max=3.53D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023174 -0.003298859 0.000117338 2 1 0.000001491 -0.000227872 0.000035810 3 6 0.000747937 0.002756079 -0.000997292 4 1 -0.000217275 0.000481262 -0.000178269 5 1 0.000401964 0.000186341 -0.000204649 6 1 0.000128221 0.000367494 -0.000196583 7 6 -0.000841319 0.002549319 0.001060705 8 1 0.000179480 0.000519095 0.000191070 9 1 -0.000352841 0.000177759 0.000251575 10 1 -0.000183209 0.000241719 0.000167669 11 6 -0.000823804 -0.002000590 0.003097686 12 6 0.000920127 -0.001492184 -0.003292232 13 1 -0.000249751 -0.000180950 0.000553519 14 1 0.000265807 -0.000078613 -0.000606349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003298859 RMS 0.001184053 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 = 0.000000040 at pt 17 Maximum DWI gradient std dev = 0.006451636 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 9.82380 # 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 7 0 -0.000757 0.229380 0.008594 2 1 0 -0.002319 1.245472 0.097900 3 6 0 -2.492612 0.244533 0.025466 4 1 0 -2.898265 -0.007554 1.018429 5 1 0 -2.472842 1.337014 -0.056744 6 1 0 -3.214904 -0.121542 -0.719595 7 6 0 2.494029 0.248607 0.042187 8 1 0 3.047021 -0.057870 -0.860287 9 1 0 2.442985 1.342992 0.035722 10 1 0 3.103783 -0.045294 0.910007 11 6 0 -1.170902 -0.401291 -0.169658 12 6 0 1.169848 -0.420029 0.079841 13 1 0 -1.185392 -1.466721 -0.378384 14 1 0 1.186131 -1.505992 0.097437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020010 0.000000 3 C 2.491958 2.684899 0.000000 4 H 3.077573 3.286936 1.101852 0.000000 5 H 2.709672 2.477050 1.095748 1.773371 0.000000 6 H 3.314233 3.585767 1.100378 1.770305 1.765619 7 C 2.495086 2.688605 4.986670 5.485936 5.085688 8 H 3.182204 3.451855 5.618144 6.235265 5.749807 9 H 2.685655 2.448038 5.056366 5.596305 4.916700 10 H 3.244405 3.460270 5.673275 6.003145 5.826159 11 C 1.341178 2.036910 1.483941 2.133158 2.174742 12 C 1.340569 2.036713 3.722662 4.195309 4.046609 13 H 2.104726 2.997082 2.190960 2.648431 3.101920 14 H 2.104308 2.997161 4.074637 4.447002 4.636220 6 7 8 9 10 6 H 0.000000 7 C 5.771415 0.000000 8 H 6.263829 1.101902 0.000000 9 H 5.892968 1.095594 1.769211 0.000000 10 H 6.525888 1.100586 1.771249 1.768719 0.000000 11 C 2.135096 3.728131 4.287865 4.018069 4.423272 12 C 4.467016 1.483896 2.130442 2.175102 2.137687 13 H 2.458627 4.081344 4.486693 4.607721 4.698663 14 H 4.685440 2.189125 2.545036 3.114515 2.543875 11 12 13 14 11 C 0.000000 12 C 2.354083 0.000000 13 H 1.085780 2.617764 0.000000 14 H 2.616736 1.086228 2.419105 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.8006456 2.1174166 2.0123136 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2452558440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000019 0.001146 0.000001 Rot= 1.000000 -0.000095 0.000141 0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246183495585E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=1.98D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.89D-03 Max=2.93D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.34D-04 Max=7.70D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.02D-04 Max=7.55D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.97D-05 Max=1.42D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.06D-06 Max=2.00D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.38D-07 Max=2.77D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=6.12D-08 Max=3.29D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.44D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022555 -0.003033712 0.000105695 2 1 0.000001657 -0.000209120 0.000032399 3 6 0.000755152 0.002516447 -0.000933896 4 1 -0.000193409 0.000446562 -0.000172957 5 1 0.000376335 0.000163396 -0.000188512 6 1 0.000129742 0.000334416 -0.000183916 7 6 -0.000836937 0.002321880 0.000988306 8 1 0.000156695 0.000480632 0.000184065 9 1 -0.000330011 0.000156309 0.000233260 10 1 -0.000177894 0.000216274 0.000154984 11 6 -0.000751836 -0.001828669 0.002908371 12 6 0.000834360 -0.001343509 -0.003081461 13 1 -0.000229227 -0.000159175 0.000518272 14 1 0.000242819 -0.000061729 -0.000564610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081461 RMS 0.001095536 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 = 0.000000040 at pt 17 Maximum DWI gradient std dev = 0.006976647 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 9.99319 # 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 7 0 -0.000718 0.221500 0.008876 2 1 0 -0.002292 1.237891 0.099074 3 6 0 -2.490237 0.252248 0.022531 4 1 0 -2.905935 0.008418 1.013296 5 1 0 -2.459088 1.344200 -0.063858 6 1 0 -3.210414 -0.109474 -0.726703 7 6 0 2.491396 0.255733 0.045307 8 1 0 3.053537 -0.040721 -0.854737 9 1 0 2.430936 1.349719 0.044406 10 1 0 3.097370 -0.037512 0.916001 11 6 0 -1.173083 -0.406908 -0.160650 12 6 0 1.172310 -0.424127 0.070307 13 1 0 -1.193723 -1.473814 -0.359541 14 1 0 1.194990 -1.509764 0.076700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020386 0.000000 3 C 2.489746 2.677167 0.000000 4 H 3.081322 3.283070 1.101758 0.000000 5 H 2.703577 2.464487 1.095807 1.773202 0.000000 6 H 3.309496 3.576220 1.100386 1.770367 1.765509 7 C 2.492616 2.680672 4.981686 5.489021 5.069908 8 H 3.184817 3.447128 5.620397 6.245579 5.738687 9 H 2.680874 2.436410 5.042110 5.587489 4.891226 10 H 3.238536 3.449917 5.666004 6.004269 5.808914 11 C 1.340923 2.035576 1.484230 2.133874 2.174754 12 C 1.340374 2.035392 3.724784 4.208136 4.041291 13 H 2.105488 2.997195 2.192309 2.648275 3.103188 14 H 2.105135 2.997264 4.085158 4.472099 4.638658 6 7 8 9 10 6 H 0.000000 7 C 5.765415 0.000000 8 H 6.265636 1.101801 0.000000 9 H 5.877813 1.095655 1.769014 0.000000 10 H 6.518573 1.100593 1.771283 1.768678 0.000000 11 C 2.135322 3.729600 4.298856 4.014566 4.419548 12 C 4.465703 1.484190 2.131131 2.175164 2.137878 13 H 2.462372 4.090885 4.509788 4.612338 4.701431 14 H 4.691892 2.190579 2.545557 3.115325 2.547745 11 12 13 14 11 C 0.000000 12 C 2.356800 0.000000 13 H 1.085483 2.623876 0.000000 14 H 2.623050 1.085893 2.428486 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6479895 2.1201550 2.0127631 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2522136784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000019 0.001136 0.000000 Rot= 1.000000 -0.000095 0.000143 0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.242243729098E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=1.99D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.87D-03 Max=2.94D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.35D-04 Max=7.71D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=9.94D-05 Max=7.27D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.94D-05 Max=1.39D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.03D-06 Max=1.96D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.31D-07 Max=2.90D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=6.08D-08 Max=2.48D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.36D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000021792 -0.002764048 0.000094312 2 1 0.000001782 -0.000190082 0.000028979 3 6 0.000750121 0.002274428 -0.000866394 4 1 -0.000170061 0.000410288 -0.000166765 5 1 0.000348927 0.000140948 -0.000171653 6 1 0.000129528 0.000301327 -0.000170480 7 6 -0.000820610 0.002093175 0.000911256 8 1 0.000134533 0.000440859 0.000175933 9 1 -0.000305654 0.000135288 0.000214193 10 1 -0.000170802 0.000191229 0.000141619 11 6 -0.000679681 -0.001654211 0.002705281 12 6 0.000748908 -0.001195978 -0.002856511 13 1 -0.000208299 -0.000137560 0.000480846 14 1 0.000219517 -0.000045664 -0.000520616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856511 RMS 0.001004277 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 = 0.000000041 at pt 17 Maximum DWI gradient std dev = 0.007610791 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 10.16258 # 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 7 0 -0.000679 0.213685 0.009151 2 1 0 -0.002258 1.230384 0.100218 3 6 0 -2.487676 0.259856 0.019557 4 1 0 -2.913410 0.024383 1.007971 5 1 0 -2.445183 1.351153 -0.070947 6 1 0 -3.205548 -0.097617 -0.733927 7 6 0 2.488590 0.262743 0.048450 8 1 0 3.059794 -0.023598 -0.849030 9 1 0 2.418774 1.356227 0.053124 10 1 0 3.090678 -0.030014 0.922007 11 6 0 -1.175219 -0.412454 -0.151513 12 6 0 1.174711 -0.428109 0.060670 13 1 0 -1.201979 -1.480720 -0.340484 14 1 0 1.203733 -1.513266 0.055832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020770 0.000000 3 C 2.487447 2.669406 0.000000 4 H 3.085042 3.279216 1.101662 0.000000 5 H 2.697379 2.451890 1.095868 1.773025 0.000000 6 H 3.304582 3.566574 1.100394 1.770434 1.765399 7 C 2.490062 2.672701 4.976350 5.491730 5.053811 8 H 3.187361 3.442340 5.622206 6.255391 5.727139 9 H 2.676020 2.424758 5.027564 5.578327 4.865542 10 H 3.232520 3.439505 5.658310 6.004951 5.791316 11 C 1.340675 2.034238 1.484522 2.134605 2.174766 12 C 1.340185 2.034065 3.726669 4.220766 4.035683 13 H 2.106271 2.997271 2.193684 2.648144 3.104466 14 H 2.105979 2.997331 4.095335 4.496866 4.640642 6 7 8 9 10 6 H 0.000000 7 C 5.758922 0.000000 8 H 6.266836 1.101697 0.000000 9 H 5.862262 1.095720 1.768814 0.000000 10 H 6.510696 1.100600 1.771318 1.768637 0.000000 11 C 2.135548 3.730868 4.309649 4.010847 4.415494 12 C 4.463999 1.484487 2.131835 2.175225 2.138062 13 H 2.466183 4.100150 4.532608 4.616606 4.703758 14 H 4.697823 2.192058 2.546143 3.116138 2.551638 11 12 13 14 11 C 0.000000 12 C 2.359543 0.000000 13 H 1.085181 2.630128 0.000000 14 H 2.629485 1.085555 2.438356 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.4870743 2.1231298 2.0134483 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2603543907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000018 0.001126 -0.000001 Rot= 1.000000 -0.000095 0.000145 0.000010 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238650940503E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=2.00D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.86D-03 Max=2.95D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.37D-04 Max=7.71D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=9.67D-05 Max=6.96D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.89D-05 Max=1.35D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.01D-06 Max=1.90D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.21D-07 Max=3.02D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=6.03D-08 Max=2.47D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.47D-09 Max=3.28D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020882 -0.002490009 0.000083202 2 1 0.000001867 -0.000170769 0.000025562 3 6 0.000732381 0.002030396 -0.000794664 4 1 -0.000147274 0.000372432 -0.000159634 5 1 0.000319716 0.000119062 -0.000154046 6 1 0.000127506 0.000268322 -0.000156246 7 6 -0.000791960 0.001863596 0.000829469 8 1 0.000113035 0.000399801 0.000166610 9 1 -0.000279765 0.000114742 0.000194360 10 1 -0.000161855 0.000166675 0.000127569 11 6 -0.000607520 -0.001477525 0.002487932 12 6 0.000663991 -0.001050072 -0.002616947 13 1 -0.000187000 -0.000116154 0.000441154 14 1 0.000195998 -0.000030497 -0.000474320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616947 RMS 0.000910203 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 = 0.000000041 at pt 17 Maximum DWI gradient std dev = 0.008391709 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 10.33197 # 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 7 0 -0.000638 0.205939 0.009421 2 1 0 -0.002218 1.222954 0.101331 3 6 0 -2.484928 0.267352 0.016541 4 1 0 -2.920703 0.040322 1.002441 5 1 0 -2.431133 1.357872 -0.077997 6 1 0 -3.200297 -0.085973 -0.741281 7 6 0 2.485611 0.269633 0.051612 8 1 0 3.065789 -0.006508 -0.843173 9 1 0 2.406504 1.362513 0.061876 10 1 0 3.083712 -0.022812 0.928019 11 6 0 -1.177309 -0.417927 -0.142245 12 6 0 1.177048 -0.431973 0.050932 13 1 0 -1.210156 -1.487435 -0.321209 14 1 0 1.212355 -1.516494 0.034841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021161 0.000000 3 C 2.485059 2.661619 0.000000 4 H 3.088737 3.275389 1.101563 0.000000 5 H 2.691077 2.439260 1.095932 1.772841 0.000000 6 H 3.299482 3.556823 1.100401 1.770506 1.765289 7 C 2.487423 2.664693 4.970664 5.494078 5.037404 8 H 3.189832 3.437490 5.623573 6.264708 5.715171 9 H 2.671095 2.413085 5.012739 5.568841 4.839661 10 H 3.226355 3.429040 5.650199 6.005208 5.773376 11 C 1.340435 2.032894 1.484819 2.135350 2.174779 12 C 1.340000 2.032731 3.728312 4.233202 4.029782 13 H 2.107076 2.997310 2.195085 2.648030 3.105755 14 H 2.106841 2.997364 4.105161 4.521294 4.642168 6 7 8 9 10 6 H 0.000000 7 C 5.751929 0.000000 8 H 6.267418 1.101590 0.000000 9 H 5.846314 1.095788 1.768612 0.000000 10 H 6.502255 1.100607 1.771357 1.768598 0.000000 11 C 2.135770 3.731931 4.320237 4.006913 4.411109 12 C 4.461890 1.484786 2.132554 2.175285 2.138238 13 H 2.470064 4.109134 4.555140 4.620519 4.705634 14 H 4.703218 2.193561 2.546799 3.116955 2.555549 11 12 13 14 11 C 0.000000 12 C 2.362311 0.000000 13 H 1.084876 2.636519 0.000000 14 H 2.636040 1.085215 2.448709 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.3185316 2.1263392 2.0143716 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2696935590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000017 0.001115 -0.000002 Rot= 1.000000 -0.000096 0.000148 0.000011 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.235416056323E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=2.01D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.85D-03 Max=2.97D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.39D-04 Max=7.71D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=9.39D-05 Max=6.61D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.85D-05 Max=1.30D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.98D-06 Max=1.81D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=4.09D-07 Max=3.09D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=5.97D-08 Max=3.54D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.20D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019856 -0.002211803 0.000072405 2 1 0.000001910 -0.000151201 0.000022149 3 6 0.000701468 0.001784740 -0.000718560 4 1 -0.000125096 0.000332995 -0.000151502 5 1 0.000288682 0.000097805 -0.000135670 6 1 0.000123612 0.000235497 -0.000141186 7 6 -0.000750593 0.001633598 0.000742857 8 1 0.000092242 0.000357486 0.000156032 9 1 -0.000252328 0.000094717 0.000173746 10 1 -0.000150982 0.000142713 0.000112833 11 6 -0.000535569 -0.001298943 0.002255814 12 6 0.000579883 -0.000906266 -0.002362360 13 1 -0.000165364 -0.000095009 0.000399128 14 1 0.000172280 -0.000016329 -0.000425684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362360 RMS 0.000813245 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 = 0.000000042 at pt 17 Maximum DWI gradient std dev = 0.009376407 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 10.50136 # 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 7 0 -0.000598 0.198265 0.009687 2 1 0 -0.002172 1.215607 0.102409 3 6 0 -2.481998 0.274731 0.013481 4 1 0 -2.927830 0.056206 0.996689 5 1 0 -2.416942 1.364358 -0.084985 6 1 0 -3.194645 -0.074535 -0.748785 7 6 0 2.482464 0.276398 0.054791 8 1 0 3.071519 0.010544 -0.837170 9 1 0 2.394135 1.368576 0.070666 10 1 0 3.076479 -0.015918 0.934024 11 6 0 -1.179351 -0.423321 -0.132841 12 6 0 1.179318 -0.435715 0.041097 13 1 0 -1.218248 -1.493955 -0.301707 14 1 0 1.220850 -1.519447 0.013739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021560 0.000000 3 C 2.482581 2.653807 0.000000 4 H 3.092417 3.271608 1.101462 0.000000 5 H 2.684670 2.426593 1.095999 1.772650 0.000000 6 H 3.294182 3.546953 1.100409 1.770582 1.765181 7 C 2.484700 2.656652 4.964634 5.496083 5.020694 8 H 3.192226 3.432574 5.624496 6.273541 5.702788 9 H 2.666100 2.401394 4.997643 5.559059 4.813595 10 H 3.220042 3.418527 5.641679 6.005069 5.755103 11 C 1.340203 2.031546 1.485119 2.136109 2.174792 12 C 1.339821 2.031390 3.729709 4.245445 4.023586 13 H 2.107901 2.997312 2.196510 2.647924 3.107054 14 H 2.107721 2.997360 4.114627 4.545373 4.643232 6 7 8 9 10 6 H 0.000000 7 C 5.744427 0.000000 8 H 6.267365 1.101480 0.000000 9 H 5.829967 1.095859 1.768407 0.000000 10 H 6.493248 1.100615 1.771398 1.768560 0.000000 11 C 2.135989 3.732787 4.330614 4.002762 4.406389 12 C 4.459363 1.485086 2.133290 2.175344 2.138403 13 H 2.474020 4.117828 4.577373 4.624073 4.707048 14 H 4.708057 2.195089 2.547528 3.117774 2.559470 11 12 13 14 11 C 0.000000 12 C 2.365106 0.000000 13 H 1.084567 2.643049 0.000000 14 H 2.642714 1.084872 2.459543 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 25.1430090 2.1297811 2.0155354 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2802463741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000016 0.001103 -0.000003 Rot= 1.000000 -0.000097 0.000150 0.000011 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.232550273148E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=2.01D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.84D-03 Max=2.98D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.40D-04 Max=7.71D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=9.11D-05 Max=6.22D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.79D-05 Max=1.25D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.94D-06 Max=1.68D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=3.92D-07 Max=3.08D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=5.91D-08 Max=3.37D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.38D-09 Max=3.13D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000018688 -0.001929639 0.000061930 2 1 0.000001913 -0.000131397 0.000018747 3 6 0.000656928 0.001537892 -0.000637952 4 1 -0.000103570 0.000291981 -0.000142314 5 1 0.000255802 0.000077246 -0.000116498 6 1 0.000117788 0.000202965 -0.000125259 7 6 -0.000696107 0.001403664 0.000651373 8 1 0.000072194 0.000313946 0.000144130 9 1 -0.000223340 0.000075263 0.000152336 10 1 -0.000138102 0.000119444 0.000097415 11 6 -0.000464061 -0.001118834 0.002008435 12 6 0.000496876 -0.000765108 -0.002092372 13 1 -0.000143427 -0.000074181 0.000354696 14 1 0.000148418 -0.000003241 -0.000374667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092372 RMS 0.000713338 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 = 0.000000042 at pt 17 Maximum DWI gradient std dev = 0.010657719 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 10.67076 # 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 7 0 -0.000556 0.190666 0.009951 2 1 0 -0.002120 1.208347 0.103448 3 6 0 -2.478886 0.281990 0.010372 4 1 0 -2.934818 0.071996 0.990687 5 1 0 -2.402614 1.370611 -0.091874 6 1 0 -3.188572 -0.063291 -0.756470 7 6 0 2.479149 0.283034 0.057980 8 1 0 3.076978 0.027554 -0.831031 9 1 0 2.381673 1.374412 0.079496 10 1 0 3.068989 -0.009346 0.940009 11 6 0 -1.181341 -0.428634 -0.123296 12 6 0 1.181519 -0.439332 0.031169 13 1 0 -1.226249 -1.500273 -0.281969 14 1 0 1.229209 -1.522121 -0.007463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021968 0.000000 3 C 2.480012 2.645973 0.000000 4 H 3.096097 3.267904 1.101357 0.000000 5 H 2.678156 2.413887 1.096069 1.772450 0.000000 6 H 3.288668 3.536947 1.100417 1.770664 1.765075 7 C 2.481890 2.648579 4.958264 5.497774 5.003688 8 H 3.194538 3.427589 5.624973 6.281904 5.689999 9 H 2.661034 2.389691 4.982288 5.549020 4.787357 10 H 3.213584 3.407979 5.632763 6.004571 5.736506 11 C 1.339977 2.030192 1.485421 2.136883 2.174805 12 C 1.339645 2.030042 3.730858 4.257506 4.017094 13 H 2.108748 2.997276 2.197960 2.647809 3.108368 14 H 2.108618 2.997321 4.123725 4.569095 4.643831 6 7 8 9 10 6 H 0.000000 7 C 5.736404 0.000000 8 H 6.266652 1.101367 0.000000 9 H 5.813213 1.095933 1.768201 0.000000 10 H 6.483673 1.100623 1.771443 1.768522 0.000000 11 C 2.136202 3.733433 4.340769 3.998395 4.401332 12 C 4.456397 1.485388 2.134042 2.175401 2.138556 13 H 2.478060 4.126224 4.599292 4.627264 4.707989 14 H 4.712322 2.196638 2.548334 3.118596 2.563393 11 12 13 14 11 C 0.000000 12 C 2.367927 0.000000 13 H 1.084254 2.649716 0.000000 14 H 2.649506 1.084528 2.470851 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.9611723 2.1334529 2.0169418 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.2920262989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000015 0.001090 -0.000005 Rot= 1.000000 -0.000100 0.000153 0.000011 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.230065042647E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=2.02D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.83D-03 Max=2.98D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.42D-04 Max=7.72D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=8.82D-05 Max=5.84D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.73D-05 Max=1.20D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.90D-06 Max=1.57D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=3.69D-07 Max=3.10D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=5.81D-08 Max=3.09D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.34D-09 Max=3.08D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017386 -0.001643776 0.000051779 2 1 0.000001871 -0.000111381 0.000015357 3 6 0.000598306 0.001290302 -0.000552696 4 1 -0.000082740 0.000249404 -0.000132013 5 1 0.000221059 0.000057464 -0.000096507 6 1 0.000109995 0.000170844 -0.000108413 7 6 -0.000628136 0.001174306 0.000554970 8 1 0.000052941 0.000269219 0.000130836 9 1 -0.000192796 0.000056428 0.000130119 10 1 -0.000123137 0.000096979 0.000081328 11 6 -0.000393260 -0.000937604 0.001745297 12 6 0.000415278 -0.000627128 -0.001806617 13 1 -0.000121230 -0.000053724 0.000307797 14 1 0.000124465 0.000008665 -0.000321238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806617 RMS 0.000610423 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 = 0.000000043 at pt 17 Maximum DWI gradient std dev = 0.012393558 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 10.84015 # 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 7 0 -0.000514 0.183148 0.010213 2 1 0 -0.002062 1.201180 0.104439 3 6 0 -2.475597 0.289121 0.007208 4 1 0 -2.941709 0.087636 0.984395 5 1 0 -2.388155 1.376634 -0.098608 6 1 0 -3.182044 -0.052213 -0.764388 7 6 0 2.475673 0.289536 0.061172 8 1 0 3.082154 0.044519 -0.824775 9 1 0 2.369129 1.380017 0.088373 10 1 0 3.061258 -0.003116 0.945952 11 6 0 -1.183277 -0.433859 -0.113602 12 6 0 1.183647 -0.442818 0.021154 13 1 0 -1.234152 -1.506387 -0.261974 14 1 0 1.237425 -1.524515 -0.028745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022385 0.000000 3 C 2.477352 2.638120 0.000000 4 H 3.099803 3.264327 1.101250 0.000000 5 H 2.671531 2.401135 1.096142 1.772240 0.000000 6 H 3.282915 3.526775 1.100426 1.770752 1.764973 7 C 2.478995 2.640480 4.951563 5.499194 4.986395 8 H 3.196759 3.422527 5.625000 6.289824 5.676807 9 H 2.655902 2.377980 4.966690 5.538782 4.760958 10 H 3.206985 3.397411 5.623469 6.003776 5.717597 11 C 1.339759 2.028833 1.485727 2.137671 2.174819 12 C 1.339474 2.028687 3.731755 4.269400 4.010302 13 H 2.109615 2.997203 2.199431 2.647659 3.109699 14 H 2.109531 2.997245 4.132444 4.592455 4.643961 6 7 8 9 10 6 H 0.000000 7 C 5.727835 0.000000 8 H 6.265236 1.101251 0.000000 9 H 5.796033 1.096011 1.767993 0.000000 10 H 6.473522 1.100632 1.771490 1.768485 0.000000 11 C 2.136409 3.733866 4.350692 3.993811 4.395938 12 C 4.452966 1.485690 2.134812 2.175457 2.138694 13 H 2.482201 4.134315 4.620882 4.630087 4.708445 14 H 4.715988 2.198209 2.549227 3.119419 2.567305 11 12 13 14 11 C 0.000000 12 C 2.370774 0.000000 13 H 1.083938 2.656519 0.000000 14 H 2.656413 1.084181 2.482623 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.7737184 2.1373509 2.0185925 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3050431472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000014 0.001076 -0.000009 Rot= 1.000000 -0.000104 0.000155 0.000012 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.227972044524E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.27D-02 Max=2.03D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.82D-03 Max=2.99D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.43D-04 Max=7.72D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=8.54D-05 Max=5.79D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.66D-05 Max=1.18D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.84D-06 Max=1.48D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=3.54D-07 Max=3.05D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=5.67D-08 Max=3.57D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.30D-09 Max=3.04D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000015939 -0.001354518 0.000041905 2 1 0.000001779 -0.000091180 0.000011971 3 6 0.000525168 0.001042450 -0.000462643 4 1 -0.000062644 0.000205291 -0.000120547 5 1 0.000184442 0.000038553 -0.000075666 6 1 0.000100228 0.000139273 -0.000090561 7 6 -0.000546343 0.000946101 0.000453633 8 1 0.000034534 0.000223355 0.000116082 9 1 -0.000160696 0.000038255 0.000107086 10 1 -0.000106008 0.000075438 0.000064595 11 6 -0.000323469 -0.000755715 0.001465898 12 6 0.000335405 -0.000492902 -0.001504757 13 1 -0.000098817 -0.000033679 0.000258371 14 1 0.000100481 0.000019278 -0.000265366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504757 RMS 0.000504453 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 = 0.000000043 at pt 17 Maximum DWI gradient std dev = 0.014879316 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 11.00954 # 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 7 0 -0.000472 0.175717 0.010478 2 1 0 -0.001997 1.194115 0.105367 3 6 0 -2.472134 0.296118 0.003979 4 1 0 -2.948581 0.103025 0.977746 5 1 0 -2.373567 1.382435 -0.105084 6 1 0 -3.175002 -0.041247 -0.772631 7 6 0 2.472038 0.295897 0.064352 8 1 0 3.087030 0.061441 -0.818432 9 1 0 2.356516 1.385386 0.097309 10 1 0 3.053316 0.002744 0.951815 11 6 0 -1.185157 -0.438991 -0.103743 12 6 0 1.185699 -0.446171 0.011063 13 1 0 -1.241949 -1.512292 -0.241688 14 1 0 1.245486 -1.526625 -0.050077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022810 0.000000 3 C 2.474602 2.630258 0.000000 4 H 3.103585 3.260963 1.101140 0.000000 5 H 2.664789 2.388325 1.096218 1.772019 0.000000 6 H 3.276885 3.516384 1.100437 1.770847 1.764876 7 C 2.476015 2.632362 4.944541 5.500418 4.968819 8 H 3.198877 3.417373 5.624565 6.297347 5.663215 9 H 2.650704 2.366270 4.950866 5.528442 4.734411 10 H 3.200259 3.386854 5.613828 6.002791 5.698389 11 C 1.339548 2.027468 1.486035 2.138472 2.174836 12 C 1.339308 2.027326 3.732397 4.281164 4.003206 13 H 2.110504 2.997093 2.200921 2.647425 3.111055 14 H 2.110461 2.997133 4.140775 4.615450 4.643619 6 7 8 9 10 6 H 0.000000 7 C 5.718678 0.000000 8 H 6.263041 1.101132 0.000000 9 H 5.778388 1.096093 1.767785 0.000000 10 H 6.462785 1.100642 1.771541 1.768449 0.000000 11 C 2.136608 3.734085 4.360366 3.989012 4.390215 12 C 4.449028 1.485993 2.135601 2.175512 2.138816 13 H 2.486477 4.142090 4.642125 4.632538 4.708406 14 H 4.719020 2.199798 2.550217 3.120244 2.571188 11 12 13 14 11 C 0.000000 12 C 2.373645 0.000000 13 H 1.083619 2.663451 0.000000 14 H 2.663429 1.083833 2.494846 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.5814054 2.1414696 2.0204880 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3192988306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000013 0.001061 -0.000013 Rot= 1.000000 -0.000111 0.000158 0.000012 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.226283132342E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=2.03D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.81D-03 Max=3.00D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.45D-04 Max=7.72D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=8.26D-05 Max=5.74D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.58D-05 Max=1.13D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.77D-06 Max=1.52D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=3.50D-07 Max=2.81D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=5.42D-08 Max=3.75D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=3.02D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014265 -0.001062238 0.000032190 2 1 0.000001629 -0.000070824 0.000008581 3 6 0.000437121 0.000794852 -0.000367656 4 1 -0.000043294 0.000159694 -0.000107898 5 1 0.000145932 0.000020620 -0.000053939 6 1 0.000088565 0.000108426 -0.000071531 7 6 -0.000450414 0.000719731 0.000347402 8 1 0.000017027 0.000176405 0.000099783 9 1 -0.000127060 0.000020790 0.000083231 10 1 -0.000086628 0.000054953 0.000047259 11 6 -0.000255024 -0.000573712 0.001169737 12 6 0.000257576 -0.000363081 -0.001186489 13 1 -0.000076232 -0.000014070 0.000206360 14 1 0.000076537 0.000028454 -0.000207029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186489 RMS 0.000395414 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 = 0.000000043 at pt 17 Maximum DWI gradient std dev = 0.018735755 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 11.17894 # 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 7 0 -0.000428 0.168384 0.010750 2 1 0 -0.001924 1.187167 0.106198 3 6 0 -2.468507 0.302969 0.000663 4 1 0 -2.955589 0.117966 0.970603 5 1 0 -2.358848 1.388028 -0.111090 6 1 0 -3.167328 -0.030260 -0.781386 7 6 0 2.468256 0.302108 0.067496 8 1 0 3.091563 0.078333 -0.812069 9 1 0 2.343854 1.390511 0.106329 10 1 0 3.045219 0.008185 0.957529 11 6 0 -1.186976 -0.444022 -0.093688 12 6 0 1.187670 -0.449383 0.000917 13 1 0 -1.249629 -1.517983 -0.221038 14 1 0 1.253378 -1.528453 -0.071398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023245 0.000000 3 C 2.471766 2.622399 0.000000 4 H 3.107545 3.257994 1.101026 0.000000 5 H 2.657917 2.375426 1.096297 1.771783 0.000000 6 H 3.270503 3.505669 1.100450 1.770952 1.764788 7 C 2.472954 2.624236 4.937215 5.501600 4.950964 8 H 3.200867 3.412094 5.623644 6.304565 5.649217 9 H 2.645447 2.354575 4.934849 5.518192 4.707727 10 H 3.193435 3.376366 5.603898 6.001827 5.678896 11 C 1.339345 2.026100 1.486344 2.139284 2.174855 12 C 1.339146 2.025960 3.732783 4.292874 3.995800 13 H 2.111412 2.996946 2.202426 2.647005 3.112452 14 H 2.111406 2.996984 4.148702 4.638088 4.642802 6 7 8 9 10 6 H 0.000000 7 C 5.708841 0.000000 8 H 6.259907 1.101010 0.000000 9 H 5.760187 1.096178 1.767579 0.000000 10 H 6.451437 1.100653 1.771594 1.768411 0.000000 11 C 2.136801 3.734088 4.369762 3.984004 4.384180 12 C 4.444510 1.486294 2.136408 2.175566 2.138917 13 H 2.490959 4.149536 4.662992 4.634612 4.707859 14 H 4.721366 2.201402 2.551329 3.121070 2.575003 11 12 13 14 11 C 0.000000 12 C 2.376536 0.000000 13 H 1.083299 2.670505 0.000000 14 H 2.670546 1.083484 2.507498 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.3851376 2.1457987 2.0226263 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3347756111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000013 0.001045 -0.000021 Rot= 1.000000 -0.000124 0.000162 0.000012 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.225010200076E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=2.04D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.80D-03 Max=3.00D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.47D-04 Max=7.72D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=8.00D-05 Max=5.69D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.49D-05 Max=1.07D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.67D-06 Max=1.64D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=3.45D-07 Max=2.28D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=5.35D-08 Max=3.70D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.46D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012224 -0.000767466 0.000022401 2 1 0.000001382 -0.000050349 0.000005154 3 6 0.000333791 0.000548021 -0.000267615 4 1 -0.000024649 0.000112740 -0.000094140 5 1 0.000105504 0.000003816 -0.000031274 6 1 0.000075344 0.000078557 -0.000050904 7 6 -0.000340205 0.000496097 0.000236379 8 1 0.000000511 0.000128447 0.000081848 9 1 -0.000091922 0.000004053 0.000058561 10 1 -0.000064888 0.000035690 0.000029416 11 6 -0.000188354 -0.000392289 0.000856237 12 6 0.000182073 -0.000238413 -0.000851572 13 1 -0.000053524 0.000005149 0.000151719 14 1 0.000052712 0.000035948 -0.000146212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856237 RMS 0.000283369 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 = 0.000000044 at pt 17 Maximum DWI gradient std dev = 0.025529493 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16939 NET REACTION COORDINATE UP TO THIS POINT = 11.34833 # 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 7 0 -0.000383 0.161177 0.011037 2 1 0 -0.001838 1.180372 0.106831 3 6 0 -2.464736 0.309652 -0.002793 4 1 0 -2.963133 0.131940 0.962622 5 1 0 -2.343986 1.393457 -0.116050 6 1 0 -3.158713 -0.018886 -0.791145 7 6 0 2.464344 0.308149 0.070538 8 1 0 3.095640 0.095241 -0.805864 9 1 0 2.331190 1.395370 0.115495 10 1 0 3.037119 0.013096 0.962913 11 6 0 -1.188730 -0.448938 -0.083363 12 6 0 1.189553 -0.452446 -0.009224 13 1 0 -1.257170 -1.523458 -0.199841 14 1 0 1.261068 -1.530001 -0.092533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023689 0.000000 3 C 2.468860 2.614581 0.000000 4 H 3.111954 3.255895 1.100912 0.000000 5 H 2.650876 2.362359 1.096377 1.771525 0.000000 6 H 3.263582 3.494344 1.100473 1.771073 1.764723 7 C 2.469822 2.616132 4.929626 5.503124 4.932824 8 H 3.202660 3.406596 5.622159 6.311705 5.634780 9 H 2.640147 2.342930 4.918707 5.508514 4.680907 10 H 3.186600 3.366107 5.593831 6.001429 5.659139 11 C 1.339149 2.024731 1.486654 2.140096 2.174881 12 C 1.338988 2.024593 3.732915 4.304740 3.988066 13 H 2.112339 2.996765 2.203936 2.646124 3.113934 14 H 2.112360 2.996798 4.156199 4.660394 4.641506 6 7 8 9 10 6 H 0.000000 7 C 5.698089 0.000000 8 H 6.255411 1.100884 0.000000 9 H 5.741180 1.096266 1.767377 0.000000 10 H 6.439416 1.100664 1.771651 1.768371 0.000000 11 C 2.136992 3.733874 4.378808 3.978800 4.377895 12 C 4.439233 1.486594 2.137233 2.175618 2.138991 13 H 2.495845 4.156629 4.683418 4.636305 4.706795 14 H 4.722921 2.203013 2.552628 3.121896 2.578658 11 12 13 14 11 C 0.000000 12 C 2.379440 0.000000 13 H 1.082979 2.677658 0.000000 14 H 2.677739 1.083134 2.520532 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1863023 2.1503142 2.0249967 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3513954128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000012 0.001024 -0.000037 Rot= 1.000000 -0.000153 0.000167 0.000012 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224164715821E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.28D-02 Max=2.04D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.80D-03 Max=3.01D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.48D-04 Max=7.73D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=7.88D-05 Max=5.65D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.40D-05 Max=9.74D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.53D-06 Max=1.74D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=3.39D-07 Max=2.03D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=5.32D-08 Max=3.48D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=5.75D-09 Max=3.05D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009278 -0.000471146 0.000011969 2 1 0.000000921 -0.000029821 0.000001622 3 6 0.000214669 0.000302473 -0.000162632 4 1 -0.000006396 0.000064847 -0.000079901 5 1 0.000062995 -0.000011756 -0.000007555 6 1 0.000061968 0.000050266 -0.000027186 7 6 -0.000215834 0.000276846 0.000120991 8 1 -0.000014821 0.000079614 0.000062097 9 1 -0.000055393 -0.000012002 0.000033112 10 1 -0.000040604 0.000017916 0.000011313 11 6 -0.000124232 -0.000212597 0.000524745 12 6 0.000109041 -0.000120047 -0.000500058 13 1 -0.000030731 0.000024276 0.000094451 14 1 0.000029138 0.000041129 -0.000082967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524745 RMS 0.000168744 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 = 0.000000044 at pt 25 Maximum DWI gradient std dev = 0.040716904 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 11.51771 # 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 7 0 -0.000329 0.154238 0.011338 2 1 0 -0.001716 1.173920 0.106716 3 6 0 -2.460915 0.316050 -0.006588 4 1 0 -2.973047 0.142389 0.952243 5 1 0 -2.328929 1.398912 -0.117099 6 1 0 -3.147772 -0.005289 -0.804183 7 6 0 2.460402 0.313924 0.073153 8 1 0 3.098670 0.112333 -0.800711 9 1 0 2.318753 1.399855 0.125038 10 1 0 3.029778 0.016984 0.967088 11 6 0 -1.190387 -0.453668 -0.072501 12 6 0 1.191312 -0.455317 -0.018990 13 1 0 -1.264459 -1.528703 -0.177374 14 1 0 1.268396 -1.531302 -0.112452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024133 0.000000 3 C 2.465966 2.606998 0.000000 4 H 3.118092 3.256959 1.100816 0.000000 5 H 2.643498 2.348751 1.096460 1.771223 0.000000 6 H 3.255291 3.481082 1.100540 1.771262 1.764757 7 C 2.466681 2.608207 4.921963 5.506777 4.914375 8 H 3.203899 3.400409 5.619708 6.319770 5.619736 9 H 2.634887 2.331514 4.902773 5.501694 4.653985 10 H 3.180227 3.356888 5.584371 6.004154 5.639231 11 C 1.338962 2.023388 1.486960 2.140856 2.174929 12 C 1.338837 2.023248 3.732817 4.317688 3.979935 13 H 2.113275 2.996564 2.205400 2.643456 3.115712 14 H 2.113300 2.996573 4.163133 4.682378 4.639711 6 7 8 9 10 6 H 0.000000 7 C 5.685352 0.000000 8 H 6.247550 1.100755 0.000000 9 H 5.720207 1.096358 1.767199 0.000000 10 H 6.426509 1.100674 1.771707 1.768314 0.000000 11 C 2.137231 3.733453 4.387101 3.973491 4.371734 12 C 4.432460 1.486880 2.138066 2.175667 2.139013 13 H 2.502109 4.163247 4.703024 4.637597 4.705254 14 H 4.723320 2.204583 2.554435 3.122712 2.581678 11 12 13 14 11 C 0.000000 12 C 2.382301 0.000000 13 H 1.082675 2.684782 0.000000 14 H 2.684866 1.082784 2.533688 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 23.9899102 2.1548976 2.0275330 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.3686721042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000011 0.000986 -0.000088 Rot= 1.000000 -0.000259 0.000175 0.000011 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223754303006E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.29D-02 Max=2.05D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.80D-03 Max=3.01D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.50D-04 Max=7.73D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=7.87D-05 Max=5.62D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.37D-05 Max=8.45D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.32D-06 Max=1.79D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=3.32D-07 Max=1.88D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=5.29D-08 Max=3.56D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=5.82D-09 Max=3.08D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001526 -0.000177648 -0.000000702 2 1 -0.000000497 -0.000009643 -0.000002243 3 6 0.000075104 0.000060261 -0.000055940 4 1 0.000014738 0.000019434 -0.000072949 5 1 0.000016247 -0.000029222 0.000017824 6 1 0.000059770 0.000027777 0.000011512 7 6 -0.000078567 0.000069546 0.000004073 8 1 -0.000027706 0.000030511 0.000039747 9 1 -0.000017942 -0.000027766 0.000007406 10 1 -0.000013120 0.000002638 -0.000005685 11 6 -0.000066437 -0.000039026 0.000176411 12 6 0.000038280 -0.000012124 -0.000136281 13 1 -0.000007883 0.000045178 0.000035186 14 1 0.000006488 0.000040083 -0.000018361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177648 RMS 0.000056510 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 = 0.000000063 at pt 15 Maximum DWI gradient std dev = 0.103160158 at pt 199 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16878 NET REACTION COORDINATE UP TO THIS POINT = 11.68648 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001166 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 7 0 0.019705 0.789249 -0.070779 2 1 0 -0.199662 1.640609 0.420149 3 6 0 -2.281085 -0.223163 0.147278 4 1 0 -2.264011 -0.646255 1.162457 5 1 0 -2.736359 0.775096 0.219152 6 1 0 -2.960998 -0.846059 -0.448653 7 6 0 2.297358 -0.205510 -0.081319 8 1 0 2.395099 -0.814920 -0.992037 9 1 0 2.646450 0.805252 -0.337336 10 1 0 2.986471 -0.618166 0.666746 11 6 0 -0.915005 -0.171935 -0.441526 12 6 0 0.896142 -0.203256 0.416049 13 1 0 -0.721481 -0.747885 -1.341711 14 1 0 0.611547 -0.942304 1.152646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006949 0.000000 3 C 2.523125 2.807209 0.000000 4 H 2.965957 3.168959 1.099949 0.000000 5 H 2.771308 2.687813 1.099527 1.770078 0.000000 6 H 3.420762 3.816190 1.097914 1.766745 1.767645 7 C 2.485429 3.145589 4.584179 4.748402 5.137136 8 H 3.010742 3.841442 4.849217 5.135913 5.506994 9 H 2.640284 3.061366 5.056984 5.335624 5.411582 10 H 3.365480 3.913351 5.307826 5.273905 5.906970 11 C 1.391047 2.130613 1.488451 2.148850 2.156546 12 C 1.410747 2.144911 3.188636 3.277185 3.767094 13 H 2.127770 3.013528 2.219186 2.942888 2.969090 14 H 2.201209 2.804648 3.145671 2.890774 3.876770 6 7 8 9 10 6 H 0.000000 7 C 5.309947 0.000000 8 H 5.383680 1.100155 0.000000 9 H 5.846597 1.099568 1.765437 0.000000 10 H 6.055446 1.097617 1.772002 1.774800 0.000000 11 C 2.154200 3.232670 3.416619 3.694552 4.080307 12 C 4.004801 1.486871 2.145626 2.155982 2.145804 13 H 2.413012 3.316044 3.136851 3.842391 4.218961 14 H 3.916184 2.215286 2.792301 3.068360 2.445695 11 12 13 14 11 C 0.000000 12 C 2.004163 0.000000 13 H 1.086050 2.450111 0.000000 14 H 2.337780 1.081555 2.834886 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 17.0631158 2.5135134 2.4280638 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8408548056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.005696 -0.060310 0.008051 Rot= 0.999945 -0.008023 -0.006756 -0.000704 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.799206785908E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.08D-02 Max=1.56D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.73D-03 Max=3.22D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.55D-04 Max=4.87D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.42D-04 Max=1.29D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.25D-05 Max=1.31D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.81D-06 Max=2.17D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.15D-07 Max=2.48D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.77D-08 Max=6.93D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.20D-08 Max=6.57D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=9.03D-09 NDo= 45 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 7 0.000546079 0.003485151 -0.000636291 2 1 -0.000224200 -0.000307821 0.000295629 3 6 0.001482563 -0.000923476 0.000355839 4 1 0.000029241 -0.000030268 0.000034186 5 1 0.000159332 -0.000054829 -0.000051176 6 1 0.000133843 -0.000061137 0.000002956 7 6 -0.001559449 -0.000949136 -0.000257483 8 1 -0.000067349 -0.000040089 -0.000028773 9 1 -0.000169932 -0.000050076 0.000002981 10 1 -0.000143713 -0.000049525 0.000001546 11 6 0.002429998 -0.001009879 0.000363900 12 6 -0.002605358 -0.000988686 -0.000288501 13 1 -0.000071578 0.000418009 -0.000151364 14 1 0.000060524 0.000561762 0.000356552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485151 RMS 0.000917167 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 = 0.000000406 at pt 51 Maximum DWI gradient std dev = 0.048633651 at pt 27 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 = 0.16941 NET REACTION COORDINATE UP TO THIS POINT = 0.16941 # 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 7 0 0.021549 0.800642 -0.073352 2 1 0 -0.212008 1.636137 0.439185 3 6 0 -2.275092 -0.226766 0.148618 4 1 0 -2.262641 -0.647665 1.164224 5 1 0 -2.728747 0.772703 0.216730 6 1 0 -2.954630 -0.848843 -0.448512 7 6 0 2.291061 -0.209176 -0.082368 8 1 0 2.392050 -0.816746 -0.993414 9 1 0 2.638306 0.802858 -0.337101 10 1 0 2.979393 -0.620442 0.666917 11 6 0 -0.905705 -0.175837 -0.439517 12 6 0 0.886430 -0.206946 0.414370 13 1 0 -0.722610 -0.731415 -1.354800 14 1 0 0.610828 -0.922560 1.176551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.007619 0.000000 3 C 2.525746 2.794843 0.000000 4 H 2.974342 3.153812 1.099440 0.000000 5 H 2.765693 2.670014 1.099718 1.769872 0.000000 6 H 3.423330 3.805930 1.097869 1.766420 1.767196 7 C 2.484049 3.153182 4.572025 4.741567 5.123672 8 H 3.013591 3.853583 4.840922 5.133239 5.496668 9 H 2.630016 3.069408 5.043562 5.327032 5.395636 10 H 3.363974 3.915234 5.294641 5.265641 5.892910 11 C 1.395488 2.129925 1.491213 2.153110 2.157283 12 C 1.414612 2.145726 3.172734 3.266981 3.750770 13 H 2.131450 3.014034 2.219264 2.953674 2.959165 14 H 2.208830 2.787059 3.141545 2.886614 3.866255 6 7 8 9 10 6 H 0.000000 7 C 5.297216 0.000000 8 H 5.374471 1.099702 0.000000 9 H 5.832791 1.099855 1.764796 0.000000 10 H 6.042266 1.097437 1.772062 1.774873 0.000000 11 C 2.156644 3.216827 3.404813 3.678089 4.063971 12 C 3.988777 1.489879 2.149559 2.157193 2.148314 13 H 2.411858 3.312708 3.136717 3.832161 4.219536 14 H 3.919024 2.217425 2.809395 3.062495 2.441538 11 12 13 14 11 C 0.000000 12 C 1.985407 0.000000 13 H 1.086247 2.448274 0.000000 14 H 2.338619 1.081194 2.867461 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.8668362 2.5283538 2.4399086 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8670655727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000403 0.000442 0.000679 Rot= 1.000000 -0.000207 0.000046 -0.000040 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.794359054720E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.07D-02 Max=1.51D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.73D-03 Max=3.23D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.25D-04 Max=4.91D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.37D-04 Max=1.26D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.25D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.68D-06 Max=1.95D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.05D-07 Max=3.00D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.47D-08 Max=6.27D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.17D-08 Max=6.21D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=8.38D-09 NDo= 45 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 7 0.001092388 0.006912240 -0.001367417 2 1 -0.000489676 -0.000368961 0.000706645 3 6 0.003070468 -0.001843858 0.000696081 4 1 0.000059761 -0.000059974 0.000072031 5 1 0.000329099 -0.000106531 -0.000106856 6 1 0.000277749 -0.000119906 0.000003403 7 6 -0.003225091 -0.001897037 -0.000537102 8 1 -0.000131141 -0.000078343 -0.000058752 9 1 -0.000351384 -0.000102044 0.000011907 10 1 -0.000304500 -0.000097591 0.000007323 11 6 0.004929837 -0.002036514 0.000925901 12 6 -0.005228123 -0.001977165 -0.000779173 13 1 -0.000088042 0.000761027 -0.000431372 14 1 0.000058653 0.001014657 0.000857382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006912240 RMS 0.001848517 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 = 0.000000358 at pt 47 Maximum DWI gradient std dev = 0.026460083 at pt 15 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 0.33876 # 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 7 0 0.023368 0.811983 -0.075702 2 1 0 -0.224016 1.631511 0.457202 3 6 0 -2.269085 -0.230305 0.149945 4 1 0 -2.261270 -0.649046 1.165937 5 1 0 -2.721119 0.770337 0.214229 6 1 0 -2.948158 -0.851569 -0.448472 7 6 0 2.284766 -0.212812 -0.083428 8 1 0 2.389079 -0.818531 -0.994776 9 1 0 2.630164 0.800501 -0.336774 10 1 0 2.972224 -0.622670 0.667151 11 6 0 -0.896202 -0.179762 -0.437510 12 6 0 0.876444 -0.210668 0.412526 13 1 0 -0.723885 -0.715407 -1.367022 14 1 0 0.610838 -0.902197 1.199834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008370 0.000000 3 C 2.528363 2.782637 0.000000 4 H 2.982590 3.139052 1.098929 0.000000 5 H 2.760073 2.652580 1.099887 1.769705 0.000000 6 H 3.425832 3.795639 1.097821 1.766110 1.766719 7 C 2.482778 3.160347 4.559860 4.734729 5.110193 8 H 3.016599 3.865128 4.832690 5.130610 5.486376 9 H 2.619862 3.076901 5.030119 5.318407 5.379660 10 H 3.362412 3.916805 5.281360 5.257275 5.878755 11 C 1.400026 2.129097 1.494143 2.157471 2.158188 12 C 1.418422 2.146307 3.156530 3.256540 3.734187 13 H 2.135138 3.014247 2.219043 2.963754 2.949022 14 H 2.215971 2.769144 3.138098 2.883442 3.856257 6 7 8 9 10 6 H 0.000000 7 C 5.284389 0.000000 8 H 5.365225 1.099242 0.000000 9 H 5.818890 1.100130 1.764187 0.000000 10 H 6.028924 1.097247 1.772123 1.774905 0.000000 11 C 2.159159 3.200785 3.392882 3.661464 4.047365 12 C 3.972361 1.493100 2.153616 2.158575 2.151017 13 H 2.410324 3.309411 3.136838 3.822177 4.219915 14 H 3.922489 2.219020 2.825855 3.055818 2.436807 11 12 13 14 11 C 0.000000 12 C 1.966161 0.000000 13 H 1.086554 2.445937 0.000000 14 H 2.339653 1.081024 2.899159 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.6754571 2.5434685 2.4518687 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8946531679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000379 0.000447 0.000657 Rot= 1.000000 -0.000172 0.000045 -0.000041 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.786166457337E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.07D-02 Max=1.45D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.71D-03 Max=3.20D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.93D-04 Max=4.91D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.22D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.05D-05 Max=1.36D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.51D-06 Max=1.82D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.89D-07 Max=3.18D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.09D-08 Max=4.90D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.13D-08 Max=6.24D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=7.53D-09 NDo= 45 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 7 0.001611242 0.010355227 -0.001921593 2 1 -0.000734301 -0.000445606 0.001053641 3 6 0.004699678 -0.002742657 0.001032637 4 1 0.000092607 -0.000089818 0.000107570 5 1 0.000501795 -0.000158244 -0.000166737 6 1 0.000429658 -0.000177609 -0.000001278 7 6 -0.004920005 -0.002842590 -0.000826696 8 1 -0.000193981 -0.000116443 -0.000088391 9 1 -0.000534116 -0.000153608 0.000025113 10 1 -0.000472427 -0.000145121 0.000016505 11 6 0.007573987 -0.003077847 0.001482294 12 6 -0.008026806 -0.002970284 -0.001385160 13 1 -0.000109604 0.001079867 -0.000665395 14 1 0.000082273 0.001484733 0.001337491 ------------------------------------------------------------------- Cartesian Forces: Max 0.010355227 RMS 0.002803070 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 = 0.000000290 at pt 12 Maximum DWI gradient std dev = 0.014028855 at pt 16 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 0.50813 # 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 7 0 0.025137 0.823268 -0.077806 2 1 0 -0.235587 1.626913 0.474045 3 6 0 -2.263015 -0.233795 0.151254 4 1 0 -2.259830 -0.650421 1.167591 5 1 0 -2.713449 0.767972 0.211658 6 1 0 -2.941523 -0.854263 -0.448535 7 6 0 2.278428 -0.216434 -0.084505 8 1 0 2.386131 -0.820305 -0.996123 9 1 0 2.622007 0.798153 -0.336352 10 1 0 2.964905 -0.624882 0.667450 11 6 0 -0.886475 -0.183688 -0.435493 12 6 0 0.866175 -0.214389 0.410513 13 1 0 -0.725159 -0.699967 -1.378311 14 1 0 0.611442 -0.881341 1.222306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009139 0.000000 3 C 2.530907 2.770720 0.000000 4 H 2.990626 3.124870 1.098421 0.000000 5 H 2.754396 2.635607 1.100034 1.769581 0.000000 6 H 3.428209 3.785429 1.097771 1.765821 1.766215 7 C 2.481602 3.167045 4.547592 4.727777 5.096627 8 H 3.019757 3.876038 4.824420 5.127911 5.476046 9 H 2.609830 3.083737 5.016585 5.309665 5.363611 10 H 3.360771 3.918052 5.267880 5.248680 5.864426 11 C 1.404613 2.128189 1.497213 2.161903 2.159235 12 C 1.422158 2.146697 3.139972 3.245798 3.717296 13 H 2.138809 3.014179 2.218533 2.973094 2.938731 14 H 2.222552 2.751125 3.135119 2.881062 3.846627 6 7 8 9 10 6 H 0.000000 7 C 5.271360 0.000000 8 H 5.355829 1.098775 0.000000 9 H 5.804820 1.100391 1.763616 0.000000 10 H 6.015308 1.097049 1.772186 1.774888 0.000000 11 C 2.161726 3.184475 3.380760 3.644625 4.030418 12 C 3.955499 1.496497 2.157782 2.160091 2.153877 13 H 2.408435 3.305946 3.136986 3.812292 4.219876 14 H 3.926322 2.220068 2.841597 3.048359 2.431548 11 12 13 14 11 C 0.000000 12 C 1.946395 0.000000 13 H 1.086956 2.442954 0.000000 14 H 2.340678 1.081075 2.929609 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.4890734 2.5589753 2.4640265 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.9248391505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000351 0.000447 0.000628 Rot= 1.000000 -0.000135 0.000044 -0.000043 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.774664108226E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.06D-02 Max=1.39D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.66D-03 Max=3.14D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.60D-04 Max=4.87D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.22D-04 Max=1.16D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.01D-05 Max=1.43D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.31D-06 Max=1.64D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.69D-07 Max=3.12D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.63D-08 Max=4.16D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.07D-08 Max=6.51D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=6.59D-09 NDo= 45 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 7 0.002076662 0.013657578 -0.002312100 2 1 -0.000953135 -0.000513190 0.001340172 3 6 0.006338881 -0.003598580 0.001348576 4 1 0.000131978 -0.000119836 0.000139350 5 1 0.000671165 -0.000210399 -0.000227185 6 1 0.000587419 -0.000234535 -0.000009966 7 6 -0.006613422 -0.003769608 -0.001118780 8 1 -0.000258529 -0.000155525 -0.000116138 9 1 -0.000712253 -0.000205685 0.000041206 10 1 -0.000644327 -0.000192843 0.000027678 11 6 0.010271250 -0.004071450 0.002029362 12 6 -0.010896049 -0.003899722 -0.002049702 13 1 -0.000126020 0.001359890 -0.000850286 14 1 0.000126381 0.001953905 0.001757811 ------------------------------------------------------------------- Cartesian Forces: Max 0.013657578 RMS 0.003745631 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 = 0.000000543 at pt 26 Maximum DWI gradient std dev = 0.009392129 at pt 24 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 0.67750 # 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 7 0 0.026841 0.834486 -0.079674 2 1 0 -0.246708 1.622443 0.489741 3 6 0 -2.256850 -0.237246 0.152542 4 1 0 -2.258253 -0.651808 1.169187 5 1 0 -2.705735 0.765579 0.209029 6 1 0 -2.934682 -0.856959 -0.448694 7 6 0 2.272011 -0.220062 -0.085600 8 1 0 2.383138 -0.822105 -0.997450 9 1 0 2.613830 0.795779 -0.335849 10 1 0 2.957401 -0.627112 0.667806 11 6 0 -0.876521 -0.187591 -0.433460 12 6 0 0.855638 -0.218065 0.408354 13 1 0 -0.726325 -0.685147 -1.388666 14 1 0 0.612515 -0.860137 1.243781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009920 0.000000 3 C 2.533334 2.759134 0.000000 4 H 2.998396 3.111298 1.097921 0.000000 5 H 2.748649 2.619128 1.100158 1.769500 0.000000 6 H 3.430420 3.775353 1.097717 1.765554 1.765685 7 C 2.480502 3.173292 4.535150 4.720612 5.082937 8 H 3.023035 3.886340 4.816018 5.125020 5.465617 9 H 2.599930 3.089927 5.002918 5.300739 5.347484 10 H 3.359043 3.918994 5.254132 5.239755 5.849887 11 C 1.409208 2.127248 1.500391 2.166370 2.160405 12 C 1.425812 2.146918 3.123042 3.234705 3.700090 13 H 2.142429 3.013870 2.217756 2.981698 2.928361 14 H 2.228519 2.733138 3.132419 2.879283 3.837245 6 7 8 9 10 6 H 0.000000 7 C 5.258053 0.000000 8 H 5.346173 1.098306 0.000000 9 H 5.790532 1.100635 1.763089 0.000000 10 H 6.001336 1.096845 1.772252 1.774819 0.000000 11 C 2.164327 3.167856 3.368393 3.627546 4.013093 12 C 3.938178 1.500035 2.162037 2.161702 2.156859 13 H 2.406223 3.302166 3.136968 3.802394 4.219275 14 H 3.930278 2.220557 2.856513 3.040157 2.425807 11 12 13 14 11 C 0.000000 12 C 1.926124 0.000000 13 H 1.087446 2.439273 0.000000 14 H 2.341513 1.081344 2.958528 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3076776 2.5749532 2.4764394 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.9584699738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000324 0.000440 0.000597 Rot= 1.000000 -0.000101 0.000043 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.760002041055E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.05D-02 Max=1.33D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.60D-03 Max=3.04D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.48D-04 Max=4.79D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.13D-04 Max=1.09D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.97D-05 Max=1.47D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.09D-06 Max=1.43D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.44D-07 Max=2.93D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.13D-08 Max=3.67D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=5.90D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.44D-09 Max=5.71D-09 NDo= 45 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 7 0.002457115 0.016702798 -0.002538749 2 1 -0.001136457 -0.000565156 0.001557300 3 6 0.007961322 -0.004393604 0.001628782 4 1 0.000180883 -0.000150083 0.000166346 5 1 0.000832012 -0.000262974 -0.000285217 6 1 0.000748369 -0.000290990 -0.000021575 7 6 -0.008278889 -0.004661852 -0.001404493 8 1 -0.000327084 -0.000196628 -0.000140975 9 1 -0.000880461 -0.000258626 0.000058669 10 1 -0.000816727 -0.000241474 0.000039808 11 6 0.012926465 -0.004965059 0.002556734 12 6 -0.013716471 -0.004702006 -0.002729574 13 1 -0.000128313 0.001590008 -0.000980067 14 1 0.000178236 0.002395649 0.002093010 ------------------------------------------------------------------- Cartesian Forces: Max 0.016702798 RMS 0.004644597 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 = 0.000000769 at pt 27 Maximum DWI gradient std dev = 0.006975270 at pt 24 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 0.84687 # 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 7 0 0.028468 0.845630 -0.081318 2 1 0 -0.257361 1.618196 0.504313 3 6 0 -2.250553 -0.240673 0.153803 4 1 0 -2.256471 -0.653224 1.170724 5 1 0 -2.697974 0.763131 0.206356 6 1 0 -2.927592 -0.859692 -0.448935 7 6 0 2.265477 -0.223717 -0.086715 8 1 0 2.380030 -0.823971 -0.998755 9 1 0 2.605627 0.793343 -0.335282 10 1 0 2.949677 -0.629395 0.668207 11 6 0 -0.866337 -0.191445 -0.431401 12 6 0 0.844853 -0.221655 0.406073 13 1 0 -0.727272 -0.670993 -1.398087 14 1 0 0.613913 -0.838746 1.264090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010703 0.000000 3 C 2.535601 2.747921 0.000000 4 H 3.005848 3.098370 1.097434 0.000000 5 H 2.742817 2.603172 1.100259 1.769461 0.000000 6 H 3.432427 3.765467 1.097660 1.765312 1.765130 7 C 2.479464 3.179099 4.522462 4.713135 5.069083 8 H 3.026401 3.896052 4.807383 5.121810 5.455026 9 H 2.590170 3.095481 4.989076 5.291560 5.331272 10 H 3.357224 3.919646 5.240049 5.230399 5.835100 11 C 1.413775 2.126315 1.503643 2.170833 2.161676 12 C 1.429382 2.146993 3.105727 3.223221 3.682569 13 H 2.145965 3.013358 2.216737 2.989574 2.917981 14 H 2.233829 2.715317 3.129792 2.877889 3.827977 6 7 8 9 10 6 H 0.000000 7 C 5.244391 0.000000 8 H 5.336144 1.097836 0.000000 9 H 5.775981 1.100862 1.762610 0.000000 10 H 5.986930 1.096637 1.772320 1.774696 0.000000 11 C 2.166940 3.150891 3.355724 3.610206 3.995360 12 C 3.920392 1.503668 2.166355 2.163366 2.159919 13 H 2.403727 3.297923 3.136589 3.792367 4.217968 14 H 3.934102 2.220495 2.870515 3.031275 2.419648 11 12 13 14 11 C 0.000000 12 C 1.905374 0.000000 13 H 1.088019 2.434846 0.000000 14 H 2.341972 1.081816 2.985650 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 16.1312164 2.5914842 2.4891659 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.9963958401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000297 0.000426 0.000562 Rot= 1.000000 -0.000071 0.000042 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.742433521643E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.04D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.52D-03 Max=2.89D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.43D-04 Max=4.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.04D-04 Max=1.01D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.89D-05 Max=1.47D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.84D-06 Max=1.28D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.16D-07 Max=2.68D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=6.71D-08 Max=3.47D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.39D-09 Max=5.35D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002730444 0.019395061 -0.002613096 2 1 -0.001278672 -0.000593655 0.001702526 3 6 0.009539738 -0.005113808 0.001860889 4 1 0.000241272 -0.000180490 0.000187875 5 1 0.000979670 -0.000315791 -0.000338110 6 1 0.000909384 -0.000347223 -0.000034824 7 6 -0.009890176 -0.005503944 -0.001674939 8 1 -0.000401605 -0.000240471 -0.000162113 9 1 -0.001033834 -0.000312620 0.000075756 10 1 -0.000985973 -0.000291649 0.000051796 11 6 0.015445293 -0.005715276 0.003054358 12 6 -0.016371038 -0.005326846 -0.003383238 13 1 -0.000109522 0.001761961 -0.001053734 14 1 0.000225019 0.002784751 0.002326853 ------------------------------------------------------------------- Cartesian Forces: Max 0.019395061 RMS 0.005471634 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 = 0.000000948 at pt 27 Maximum DWI gradient std dev = 0.005492503 at pt 24 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 1.01625 # 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 7 0 0.030002 0.856695 -0.082750 2 1 0 -0.267534 1.614265 0.517785 3 6 0 -2.244091 -0.244089 0.155032 4 1 0 -2.254421 -0.654687 1.172202 5 1 0 -2.690161 0.760600 0.203655 6 1 0 -2.920214 -0.862496 -0.449249 7 6 0 2.258791 -0.227415 -0.087850 8 1 0 2.376736 -0.825936 -1.000035 9 1 0 2.597394 0.790813 -0.334666 10 1 0 2.941700 -0.631770 0.668643 11 6 0 -0.855932 -0.195228 -0.429311 12 6 0 0.833846 -0.225120 0.403695 13 1 0 -0.727891 -0.657548 -1.406583 14 1 0 0.615484 -0.817341 1.283094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011476 0.000000 3 C 2.537670 2.737124 0.000000 4 H 3.012934 3.086118 1.096965 0.000000 5 H 2.736886 2.587768 1.100337 1.769460 0.000000 6 H 3.434197 3.755824 1.097599 1.765097 1.764554 7 C 2.478471 3.184478 4.509459 4.705250 5.055024 8 H 3.029822 3.905193 4.798414 5.118160 5.444209 9 H 2.580562 3.100412 4.975018 5.282067 5.314972 10 H 3.355310 3.920027 5.225565 5.220514 5.820031 11 C 1.418282 2.125434 1.506928 2.175252 2.163018 12 C 1.432870 2.146949 3.088024 3.211312 3.664735 13 H 2.149388 3.012683 2.215503 2.996737 2.907664 14 H 2.238462 2.697800 3.127029 2.876648 3.818687 6 7 8 9 10 6 H 0.000000 7 C 5.230299 0.000000 8 H 5.325634 1.097370 0.000000 9 H 5.761124 1.101071 1.762182 0.000000 10 H 5.972014 1.096426 1.772392 1.774519 0.000000 11 C 2.169540 3.133549 3.342703 3.592589 3.977195 12 C 3.902143 1.507346 2.170703 2.165040 2.163010 13 H 2.400993 3.293074 3.135657 3.782100 4.215819 14 H 3.937538 2.219901 2.883533 3.021800 2.413145 11 12 13 14 11 C 0.000000 12 C 1.884182 0.000000 13 H 1.088666 2.429634 0.000000 14 H 2.341883 1.082474 3.010739 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9595741 2.6086480 2.5022613 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.0393958978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000271 0.000405 0.000524 Rot= 1.000000 -0.000043 0.000041 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722294431288E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.02D-02 Max=1.17D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.42D-03 Max=2.71D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.35D-04 Max=4.50D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=9.43D-05 Max=9.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.80D-05 Max=1.44D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.59D-06 Max=1.38D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.85D-07 Max=2.39D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.20D-08 Max=3.31D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.63D-09 Max=4.89D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002885560 0.021668933 -0.002555871 2 1 -0.001377969 -0.000593733 0.001778326 3 6 0.011047849 -0.005750609 0.002036623 4 1 0.000313818 -0.000210859 0.000203667 5 1 0.001110392 -0.000368515 -0.000383634 6 1 0.001067102 -0.000403388 -0.000048348 7 6 -0.011422463 -0.006282767 -0.001922132 8 1 -0.000483455 -0.000287350 -0.000179099 9 1 -0.001168334 -0.000367619 0.000090641 10 1 -0.001148427 -0.000343806 0.000062518 11 6 0.017740635 -0.006290984 0.003511032 12 6 -0.018754680 -0.005741107 -0.003972994 13 1 -0.000065463 0.001871648 -0.001074507 14 1 0.000255436 0.003100156 0.002453778 ------------------------------------------------------------------- Cartesian Forces: Max 0.021668933 RMS 0.006203889 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 = 0.000001068 at pt 28 Maximum DWI gradient std dev = 0.004481161 at pt 24 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 1.18563 # 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 7 0 0.031432 0.867679 -0.083984 2 1 0 -0.277224 1.610732 0.530188 3 6 0 -2.237432 -0.247508 0.156224 4 1 0 -2.252042 -0.656210 1.173622 5 1 0 -2.682293 0.757961 0.200939 6 1 0 -2.912512 -0.865406 -0.449621 7 6 0 2.251918 -0.231173 -0.089007 8 1 0 2.373186 -0.828037 -1.001291 9 1 0 2.589129 0.788158 -0.334021 10 1 0 2.933440 -0.634272 0.669102 11 6 0 -0.845316 -0.198915 -0.427185 12 6 0 0.822650 -0.228421 0.401244 13 1 0 -0.728082 -0.644854 -1.414170 14 1 0 0.617070 -0.796105 1.300684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012227 0.000000 3 C 2.539505 2.726779 0.000000 4 H 3.019613 3.074564 1.096517 0.000000 5 H 2.730846 2.572932 1.100395 1.769494 0.000000 6 H 3.435707 3.746469 1.097534 1.764909 1.763959 7 C 2.477510 3.189448 4.496072 4.696865 5.040723 8 H 3.033268 3.913783 4.789014 5.113952 5.433103 9 H 2.571120 3.104749 4.960709 5.272203 5.298583 10 H 3.353303 3.920166 5.210619 5.210014 5.804649 11 C 1.422708 2.124645 1.510203 2.179582 2.164402 12 C 1.436282 2.146819 3.069935 3.198953 3.646601 13 H 2.152676 3.011889 2.214082 3.003207 2.897483 14 H 2.242421 2.680726 3.123928 2.875329 3.809246 6 7 8 9 10 6 H 0.000000 7 C 5.215709 0.000000 8 H 5.314540 1.096911 0.000000 9 H 5.745928 1.101263 1.761808 0.000000 10 H 5.956519 1.096217 1.772469 1.774292 0.000000 11 C 2.172098 3.115808 3.329286 3.574690 3.958583 12 C 3.883446 1.511013 2.175041 2.166678 2.166079 13 H 2.398068 3.287490 3.133989 3.771490 4.212705 14 H 3.940345 2.218810 2.895523 3.011838 2.406379 11 12 13 14 11 C 0.000000 12 C 1.862599 0.000000 13 H 1.089379 2.423616 0.000000 14 H 2.341098 1.083292 3.033603 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.7925561 2.6265188 2.5157752 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.0881345901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000246 0.000377 0.000484 Rot= 1.000000 -0.000018 0.000039 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.699977375963E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.01D-02 Max=1.09D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.32D-03 Max=2.49D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.22D-04 Max=4.31D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=8.49D-05 Max=8.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.68D-05 Max=1.36D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.32D-06 Max=1.41D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.50D-07 Max=2.08D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=5.61D-08 Max=2.85D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.84D-09 Max=4.37D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002922907 0.023490910 -0.002394581 2 1 -0.001436228 -0.000564038 0.001791603 3 6 0.012461347 -0.006300942 0.002152447 4 1 0.000397940 -0.000240906 0.000213873 5 1 0.001221480 -0.000420672 -0.000420196 6 1 0.001218124 -0.000459527 -0.000060825 7 6 -0.012853073 -0.006988306 -0.002139752 8 1 -0.000573209 -0.000337161 -0.000191860 9 1 -0.001280975 -0.000423341 0.000101568 10 1 -0.001300597 -0.000398149 0.000070894 11 6 0.019737502 -0.006674364 0.003913498 12 6 -0.020781342 -0.005930030 -0.004465958 13 1 0.000004932 0.001919346 -0.001049206 14 1 0.000261193 0.003327181 0.002478496 ------------------------------------------------------------------- Cartesian Forces: Max 0.023490910 RMS 0.006824972 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 = 0.000001132 at pt 28 Maximum DWI gradient std dev = 0.003736199 at pt 24 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 1.35500 # 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 7 0 0.032749 0.878580 -0.085033 2 1 0 -0.286437 1.607667 0.541559 3 6 0 -2.230545 -0.250944 0.157375 4 1 0 -2.249277 -0.657809 1.174985 5 1 0 -2.674370 0.755189 0.198223 6 1 0 -2.904456 -0.868456 -0.450039 7 6 0 2.244825 -0.235009 -0.090185 8 1 0 2.369308 -0.830303 -1.002523 9 1 0 2.580836 0.785347 -0.333372 10 1 0 2.924872 -0.636938 0.669570 11 6 0 -0.834512 -0.202484 -0.425022 12 6 0 0.811306 -0.231524 0.398747 13 1 0 -0.727754 -0.632946 -1.420877 14 1 0 0.618520 -0.775224 1.316792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012949 0.000000 3 C 2.541080 2.716908 0.000000 4 H 3.025852 3.063715 1.096093 0.000000 5 H 2.724693 2.558676 1.100434 1.769558 0.000000 6 H 3.436937 3.737442 1.097464 1.764748 1.763351 7 C 2.476567 3.194032 4.482241 4.687896 5.026147 8 H 3.036705 3.921845 4.779087 5.109072 5.421647 9 H 2.561857 3.108531 4.946122 5.261923 5.282110 10 H 3.351208 3.920095 5.195158 5.198817 5.788929 11 C 1.427037 2.123985 1.513422 2.183783 2.165791 12 C 1.439626 2.146639 3.051474 3.186131 3.628188 13 H 2.155819 3.011023 2.212507 3.009011 2.887510 14 H 2.245732 2.664227 3.120303 2.873701 3.799538 6 7 8 9 10 6 H 0.000000 7 C 5.200562 0.000000 8 H 5.302761 1.096463 0.000000 9 H 5.730367 1.101439 1.761486 0.000000 10 H 5.940387 1.096011 1.772551 1.774020 0.000000 11 C 2.174584 3.097659 3.315437 3.556516 3.939524 12 C 3.864325 1.514610 2.179326 2.168239 2.169071 13 H 2.394999 3.281055 3.131415 3.760450 4.208523 14 H 3.942302 2.217270 2.906461 3.001517 2.399433 11 12 13 14 11 C 0.000000 12 C 1.840694 0.000000 13 H 1.090147 2.416790 0.000000 14 H 2.339498 1.084243 3.054100 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6298752 2.6451620 2.5297499 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1431275852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000222 0.000341 0.000443 Rot= 1.000000 0.000003 0.000038 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.675905547740E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.99D-02 Max=1.09D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.21D-03 Max=2.25D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.06D-04 Max=4.10D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=7.60D-05 Max=7.12D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.56D-05 Max=1.26D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.04D-06 Max=1.35D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.12D-07 Max=1.76D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=4.98D-08 Max=2.35D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=3.81D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002853002 0.024855617 -0.002159630 2 1 -0.001458281 -0.000506788 0.001752354 3 6 0.013758351 -0.006766446 0.002209373 4 1 0.000492011 -0.000270311 0.000218986 5 1 0.001311235 -0.000471746 -0.000446849 6 1 0.001359194 -0.000515592 -0.000071054 7 6 -0.014161587 -0.007613981 -0.002323517 8 1 -0.000670711 -0.000389434 -0.000200622 9 1 -0.001369838 -0.000479328 0.000107002 10 1 -0.001439238 -0.000454605 0.000075937 11 6 0.021375673 -0.006859949 0.004245684 12 6 -0.022387377 -0.005895491 -0.004834563 13 1 0.000099707 0.001909324 -0.000987148 14 1 0.000237860 0.003458729 0.002414048 ------------------------------------------------------------------- Cartesian Forces: Max 0.024855617 RMS 0.007324797 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 = 0.000001150 at pt 28 Maximum DWI gradient std dev = 0.003157243 at pt 24 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 1.52438 # 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 7 0 0.033947 0.889401 -0.085914 2 1 0 -0.295193 1.605122 0.551944 3 6 0 -2.223405 -0.254413 0.158481 4 1 0 -2.246073 -0.659496 1.176294 5 1 0 -2.666393 0.752263 0.195520 6 1 0 -2.896020 -0.871679 -0.450487 7 6 0 2.237485 -0.238936 -0.091385 8 1 0 2.365033 -0.832768 -1.003731 9 1 0 2.572521 0.782351 -0.332742 10 1 0 2.915977 -0.639805 0.670032 11 6 0 -0.823548 -0.205911 -0.422831 12 6 0 0.799860 -0.234398 0.396235 13 1 0 -0.726827 -0.621852 -1.426739 14 1 0 0.619696 -0.754876 1.331393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013633 0.000000 3 C 2.542376 2.707524 0.000000 4 H 3.031624 3.053562 1.095696 0.000000 5 H 2.718428 2.544994 1.100458 1.769647 0.000000 6 H 3.437881 3.728768 1.097393 1.764616 1.762736 7 C 2.475632 3.198262 4.467909 4.678266 5.011268 8 H 3.040101 3.929406 4.768541 5.103413 5.409785 9 H 2.552791 3.111817 4.931235 5.251186 5.265566 10 H 3.349033 3.919854 5.179137 5.186854 5.772857 11 C 1.431265 2.123484 1.516534 2.187811 2.167149 12 C 1.442919 2.146444 3.032665 3.172839 3.609528 13 H 2.158814 3.010134 2.210809 3.014184 2.877817 14 H 2.248445 2.648424 3.115992 2.871548 3.789466 6 7 8 9 10 6 H 0.000000 7 C 5.184804 0.000000 8 H 5.290205 1.096029 0.000000 9 H 5.714422 1.101602 1.761217 0.000000 10 H 5.923567 1.095812 1.772641 1.773710 0.000000 11 C 2.176960 3.079102 3.301127 3.538087 3.920033 12 C 3.844814 1.518078 2.183510 2.169680 2.171928 13 H 2.391836 3.273674 3.127782 3.748908 4.203189 14 H 3.943222 2.215340 2.916345 2.990975 2.392394 11 12 13 14 11 C 0.000000 12 C 1.818552 0.000000 13 H 1.090960 2.409176 0.000000 14 H 2.337010 1.085300 3.072151 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.4711455 2.6646324 2.5442203 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.2047239739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000201 0.000298 0.000402 Rot= 1.000000 0.000022 0.000037 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.650510474832E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.98D-02 Max=1.10D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.10D-03 Max=2.00D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.88D-04 Max=3.86D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.92D-05 Max=6.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.43D-05 Max=1.14D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.77D-06 Max=1.23D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.73D-07 Max=1.51D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=4.34D-08 Max=1.97D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.30D-09 Max=3.21D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002693467 0.025778395 -0.001880420 2 1 -0.001450769 -0.000427058 0.001672042 3 6 0.014919396 -0.007152109 0.002212035 4 1 0.000593703 -0.000298777 0.000219739 5 1 0.001378719 -0.000521249 -0.000463210 6 1 0.001487326 -0.000571457 -0.000077997 7 6 -0.015329669 -0.008156447 -0.002471125 8 1 -0.000775115 -0.000443465 -0.000205854 9 1 -0.001433940 -0.000535011 0.000105727 10 1 -0.001561376 -0.000512854 0.000076773 11 6 0.022610453 -0.006852139 0.004488773 12 6 -0.023531591 -0.005652069 -0.005056534 13 1 0.000214386 0.001848998 -0.000898937 14 1 0.000185009 0.003495242 0.002278988 ------------------------------------------------------------------- Cartesian Forces: Max 0.025778395 RMS 0.007698623 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 = 0.000001133 at pt 19 Maximum DWI gradient std dev = 0.002716868 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 1.69376 # 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 7 0 0.035022 0.900146 -0.086642 2 1 0 -0.303525 1.603132 0.561394 3 6 0 -2.215986 -0.257931 0.159538 4 1 0 -2.242380 -0.661286 1.177551 5 1 0 -2.658368 0.749157 0.192845 6 1 0 -2.887183 -0.875111 -0.450948 7 6 0 2.229871 -0.242969 -0.092605 8 1 0 2.360289 -0.835460 -1.004919 9 1 0 2.564194 0.779139 -0.332162 10 1 0 2.906742 -0.642912 0.670468 11 6 0 -0.812463 -0.209173 -0.420623 12 6 0 0.788365 -0.237012 0.393744 13 1 0 -0.725239 -0.611591 -1.431808 14 1 0 0.620473 -0.735220 1.344501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014275 0.000000 3 C 2.543380 2.698620 0.000000 4 H 3.036908 3.044076 1.095327 0.000000 5 H 2.712058 2.531874 1.100471 1.769757 0.000000 6 H 3.438537 3.720458 1.097319 1.764512 1.762121 7 C 2.474694 3.202171 4.453027 4.667903 4.996066 8 H 3.043424 3.936492 4.757288 5.096869 5.397459 9 H 2.543941 3.114678 4.916036 5.239963 5.248970 10 H 3.346792 3.919492 5.162519 5.174063 5.756424 11 C 1.435396 2.123164 1.519487 2.191627 2.168433 12 C 1.446176 2.146266 3.013538 3.159078 3.590662 13 H 2.161670 3.009268 2.209024 3.018765 2.868470 14 H 2.250632 2.633423 3.110858 2.868669 3.778952 6 7 8 9 10 6 H 0.000000 7 C 5.168390 0.000000 8 H 5.276781 1.095614 0.000000 9 H 5.698084 1.101756 1.760997 0.000000 10 H 5.906018 1.095623 1.772740 1.773369 0.000000 11 C 2.179186 3.060154 3.286335 3.519432 3.900141 12 C 3.824960 1.521352 2.187543 2.170962 2.174593 13 H 2.388625 3.265276 3.122953 3.736806 4.196645 14 H 3.942949 2.213086 2.925197 2.980359 2.385344 11 12 13 14 11 C 0.000000 12 C 1.796279 0.000000 13 H 1.091807 2.400822 0.000000 14 H 2.333601 1.086433 3.087736 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.3158823 2.6849738 2.5592138 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.2730997163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000182 0.000247 0.000360 Rot= 1.000000 0.000038 0.000036 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.624215828480E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.96D-02 Max=1.12D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.00D-03 Max=1.93D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.68D-04 Max=3.60D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.65D-05 Max=5.23D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.31D-05 Max=1.00D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.59D-06 Max=1.07D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.37D-07 Max=1.41D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=3.78D-08 Max=1.72D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=5.51D-09 Max=2.61D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002465523 0.026286736 -0.001582159 2 1 -0.001420944 -0.000331694 0.001562025 3 6 0.015927079 -0.007464772 0.002167412 4 1 0.000700357 -0.000326068 0.000216973 5 1 0.001423517 -0.000568779 -0.000469322 6 1 0.001599838 -0.000626944 -0.000080767 7 6 -0.016340621 -0.008615057 -0.002581928 8 1 -0.000885040 -0.000498402 -0.000208148 9 1 -0.001473033 -0.000589807 0.000096916 10 1 -0.001664303 -0.000572359 0.000072631 11 6 0.023412183 -0.006662022 0.004622206 12 6 -0.024192980 -0.005222500 -0.005114789 13 1 0.000342720 0.001747876 -0.000795324 14 1 0.000105704 0.003443793 0.002094273 ------------------------------------------------------------------- Cartesian Forces: Max 0.026286736 RMS 0.007945785 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 = 0.000001097 at pt 19 Maximum DWI gradient std dev = 0.002364982 at pt 47 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 1.86313 # 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 7 0 0.035973 0.910818 -0.087233 2 1 0 -0.311476 1.601712 0.569969 3 6 0 -2.208268 -0.261516 0.160545 4 1 0 -2.238146 -0.663192 1.178761 5 1 0 -2.650303 0.745846 0.190214 6 1 0 -2.877925 -0.878790 -0.451403 7 6 0 2.221961 -0.247126 -0.093846 8 1 0 2.355003 -0.838413 -1.006090 9 1 0 2.555871 0.775682 -0.331665 10 1 0 2.897158 -0.646299 0.670858 11 6 0 -0.801306 -0.212244 -0.418425 12 6 0 0.776879 -0.239338 0.391315 13 1 0 -0.722941 -0.602165 -1.436149 14 1 0 0.620744 -0.716394 1.356172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014874 0.000000 3 C 2.544087 2.690179 0.000000 4 H 3.041689 3.035206 1.094989 0.000000 5 H 2.705600 2.519292 1.100478 1.769883 0.000000 6 H 3.438913 3.712513 1.097247 1.764436 1.761513 7 C 2.473746 3.205800 4.437549 4.656736 4.980525 8 H 3.046638 3.943131 4.745238 5.089331 5.384617 9 H 2.535329 3.117201 4.900517 5.228226 5.232351 10 H 3.344502 3.919064 5.145275 5.160388 5.739635 11 C 1.439442 2.123038 1.522227 2.195192 2.169600 12 C 1.449417 2.146136 2.994135 3.144853 3.571639 13 H 2.164404 3.008469 2.207186 3.022801 2.859531 14 H 2.252376 2.619306 3.104794 2.864884 3.767937 6 7 8 9 10 6 H 0.000000 7 C 5.151280 0.000000 8 H 5.262399 1.095221 0.000000 9 H 5.681352 1.101903 1.760824 0.000000 10 H 5.887708 1.095446 1.772849 1.773008 0.000000 11 C 2.181220 3.040840 3.271043 3.500595 3.879894 12 C 3.804821 1.524370 2.191371 2.172045 2.177004 13 H 2.385415 3.255806 3.116809 3.724105 4.188859 14 H 3.941369 2.210579 2.933057 2.969815 2.378367 11 12 13 14 11 C 0.000000 12 C 1.774001 0.000000 13 H 1.092677 2.391804 0.000000 14 H 2.329289 1.087616 3.100902 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.1635114 2.7062184 2.5747515 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.3482648371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000166 0.000189 0.000320 Rot= 1.000000 0.000052 0.000034 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.597427276043E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0032 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.95D-02 Max=1.13D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.90D-03 Max=1.91D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.48D-04 Max=3.33D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.37D-05 Max=4.40D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.20D-05 Max=8.65D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.49D-06 Max=9.77D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.07D-07 Max=1.29D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=3.22D-08 Max=1.59D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=2.03D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002190825 0.026412951 -0.001284070 2 1 -0.001375662 -0.000228080 0.001432420 3 6 0.016765507 -0.007711818 0.002083509 4 1 0.000809277 -0.000352018 0.000211528 5 1 0.001445469 -0.000614055 -0.000465491 6 1 0.001694347 -0.000681845 -0.000078604 7 6 -0.017178826 -0.008991137 -0.002656463 8 1 -0.000998728 -0.000553356 -0.000208134 9 1 -0.001487361 -0.000643155 0.000080122 10 1 -0.001745540 -0.000632429 0.000062854 11 6 0.023765383 -0.006304545 0.004625433 12 6 -0.024367826 -0.004633496 -0.004997452 13 1 0.000477508 0.001616516 -0.000686299 14 1 0.000005626 0.003316467 0.001880646 ------------------------------------------------------------------- Cartesian Forces: Max 0.026412951 RMS 0.008068590 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 = 0.000001052 at pt 19 Maximum DWI gradient std dev = 0.002070060 at pt 47 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 2.03250 # 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 7 0 0.036803 0.921425 -0.087703 2 1 0 -0.319100 1.600862 0.577728 3 6 0 -2.200230 -0.265187 0.161501 4 1 0 -2.233319 -0.665232 1.179929 5 1 0 -2.642213 0.742300 0.187643 6 1 0 -2.868233 -0.882761 -0.451828 7 6 0 2.213732 -0.251423 -0.095109 8 1 0 2.349095 -0.841659 -1.007251 9 1 0 2.547570 0.771946 -0.331286 10 1 0 2.887226 -0.650007 0.671173 11 6 0 -0.790131 -0.215097 -0.416268 12 6 0 0.765467 -0.241346 0.388997 13 1 0 -0.719899 -0.593565 -1.439837 14 1 0 0.620426 -0.698499 1.366500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015431 0.000000 3 C 2.544497 2.682170 0.000000 4 H 3.045952 3.026890 1.094681 0.000000 5 H 2.699079 2.507219 1.100483 1.770021 0.000000 6 H 3.439027 3.704922 1.097177 1.764388 1.760918 7 C 2.472782 3.209191 4.421436 4.644698 4.964639 8 H 3.049710 3.949346 4.732300 5.080689 5.371206 9 H 2.526980 3.119488 4.884679 5.215951 5.215747 10 H 3.342186 3.918631 5.127384 5.145780 5.722501 11 C 1.443419 2.123112 1.524699 2.198467 2.170605 12 C 1.452663 2.146074 2.974505 3.130170 3.552518 13 H 2.167039 3.007776 2.205333 3.026343 2.851055 14 H 2.253769 2.606133 3.097722 2.860031 3.756384 6 7 8 9 10 6 H 0.000000 7 C 5.133440 0.000000 8 H 5.246970 1.094854 0.000000 9 H 5.664230 1.102049 1.760694 0.000000 10 H 5.868613 1.095286 1.772970 1.772636 0.000000 11 C 2.183013 3.021201 3.255239 3.481627 3.859357 12 C 3.784465 1.527067 2.194941 2.172892 2.179103 13 H 2.382254 3.245234 3.109245 3.710776 4.179820 14 H 3.938402 2.207895 2.939981 2.959488 2.371542 11 12 13 14 11 C 0.000000 12 C 1.751863 0.000000 13 H 1.093555 2.382226 0.000000 14 H 2.324137 1.088824 3.111753 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 15.0133847 2.7283879 2.5908496 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.4300760387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000152 0.000124 0.000281 Rot= 1.000000 0.000063 0.000033 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.570526775860E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.93D-02 Max=1.15D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.82D-03 Max=1.88D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.29D-04 Max=3.04D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.08D-05 Max=3.73D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.10D-05 Max=7.36D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.41D-06 Max=8.79D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.83D-07 Max=1.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 13 RMS=2.68D-08 Max=1.43D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=3.94D-09 Max=1.52D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001889139 0.026189176 -0.000998972 2 1 -0.001320723 -0.000123144 0.001291460 3 6 0.017419746 -0.007900220 0.001968305 4 1 0.000917928 -0.000376527 0.000204166 5 1 0.001444496 -0.000656929 -0.000452167 6 1 0.001768747 -0.000735931 -0.000070864 7 6 -0.017829263 -0.009287273 -0.002696033 8 1 -0.001114176 -0.000607450 -0.000206394 9 1 -0.001477470 -0.000694560 0.000055261 10 1 -0.001802832 -0.000692273 0.000046902 11 6 0.023668331 -0.005796398 0.004480352 12 6 -0.024067314 -0.003912689 -0.004698264 13 1 0.000611314 0.001465671 -0.000580502 14 1 -0.000107923 0.003128549 0.001656750 ------------------------------------------------------------------- Cartesian Forces: Max 0.026189176 RMS 0.008071654 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 = 0.000001002 at pt 29 Maximum DWI gradient std dev = 0.001827858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 2.20188 # 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 7 0 0.037514 0.931970 -0.088063 2 1 0 -0.326457 1.600567 0.584729 3 6 0 -2.191855 -0.268969 0.162405 4 1 0 -2.227838 -0.667425 1.181062 5 1 0 -2.634120 0.738487 0.185149 6 1 0 -2.858094 -0.887070 -0.452196 7 6 0 2.205167 -0.255882 -0.096394 8 1 0 2.342481 -0.845236 -1.008409 9 1 0 2.539316 0.767890 -0.331066 10 1 0 2.876954 -0.654085 0.671382 11 6 0 -0.779001 -0.217703 -0.414199 12 6 0 0.754197 -0.243005 0.386846 13 1 0 -0.716094 -0.585761 -1.442959 14 1 0 0.619455 -0.681604 1.375605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015946 0.000000 3 C 2.544617 2.674553 0.000000 4 H 3.049682 3.019049 1.094406 0.000000 5 H 2.692528 2.495628 1.100492 1.770168 0.000000 6 H 3.438901 3.697667 1.097113 1.764369 1.760343 7 C 2.471798 3.212391 4.404652 4.631717 4.948408 8 H 3.052601 3.955158 4.718379 5.070821 5.357175 9 H 2.518926 3.121648 4.868529 5.203117 5.199211 10 H 3.339872 3.918266 5.108835 5.130191 5.705052 11 C 1.447345 2.123384 1.526845 2.201417 2.171401 12 C 1.455932 2.146096 2.954704 3.115036 3.533370 13 H 2.169602 3.007220 2.203502 3.029444 2.843096 14 H 2.254906 2.593943 3.089594 2.853967 3.744275 6 7 8 9 10 6 H 0.000000 7 C 5.114842 0.000000 8 H 5.230402 1.094516 0.000000 9 H 5.646734 1.102196 1.760601 0.000000 10 H 5.848716 1.095145 1.773104 1.772263 0.000000 11 C 2.184519 3.001286 3.238910 3.462591 3.838610 12 C 3.763968 1.529379 2.198196 2.173466 2.180836 13 H 2.379194 3.233547 3.100168 3.696806 4.169544 14 H 3.934008 2.205108 2.946034 2.949513 2.364950 11 12 13 14 11 C 0.000000 12 C 1.730032 0.000000 13 H 1.094428 2.372219 0.000000 14 H 2.318250 1.090032 3.120446 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.8648019 2.7514923 2.6075193 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.5182481052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000140 0.000053 0.000243 Rot= 1.000000 0.000073 0.000031 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.543868968993E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0030 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.92D-02 Max=1.16D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.74D-03 Max=1.83D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.11D-04 Max=2.75D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.81D-05 Max=3.42D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.01D-05 Max=6.22D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.35D-06 Max=7.81D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.68D-07 Max=9.75D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 11 RMS=2.29D-08 Max=1.21D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=3.19D-09 Max=1.23D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001577157 0.025645177 -0.000733915 2 1 -0.001260581 -0.000022643 0.001145364 3 6 0.017875444 -0.008036009 0.001829095 4 1 0.001024000 -0.000399536 0.000195520 5 1 0.001420514 -0.000697363 -0.000429876 6 1 0.001821201 -0.000788959 -0.000057018 7 6 -0.018277202 -0.009506716 -0.002702389 8 1 -0.001229209 -0.000659851 -0.000203423 9 1 -0.001444078 -0.000743588 0.000022572 10 1 -0.001834187 -0.000751058 0.000024386 11 6 0.023133398 -0.005154977 0.004174077 12 6 -0.023316610 -0.003086962 -0.004217494 13 1 0.000737112 0.001305610 -0.000484796 14 1 -0.000226961 0.002896876 0.001437897 ------------------------------------------------------------------- Cartesian Forces: Max 0.025645177 RMS 0.007961743 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 = 0.000000950 at pt 29 Maximum DWI gradient std dev = 0.001638974 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 2.37125 # 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 7 0 0.038110 0.942454 -0.088325 2 1 0 -0.333611 1.600808 0.591021 3 6 0 -2.183129 -0.272887 0.163256 4 1 0 -2.221638 -0.669793 1.182167 5 1 0 -2.626057 0.734363 0.182755 6 1 0 -2.847500 -0.891776 -0.452474 7 6 0 2.196251 -0.260527 -0.097702 8 1 0 2.335066 -0.849187 -1.009572 9 1 0 2.531142 0.763471 -0.331052 10 1 0 2.866357 -0.658586 0.671446 11 6 0 -0.767987 -0.220024 -0.412274 12 6 0 0.743145 -0.244279 0.384926 13 1 0 -0.711519 -0.578710 -1.445615 14 1 0 0.617787 -0.665738 1.383631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016424 0.000000 3 C 2.544454 2.667289 0.000000 4 H 3.052859 3.011599 1.094165 0.000000 5 H 2.685996 2.484496 1.100508 1.770320 0.000000 6 H 3.438568 3.690731 1.097058 1.764378 1.759796 7 C 2.470795 3.215449 4.387165 4.617717 4.931848 8 H 3.055271 3.960582 4.703374 5.059590 5.342473 9 H 2.511207 3.123806 4.852085 5.189701 5.182813 10 H 3.337598 3.918051 5.089629 5.113575 5.687332 11 C 1.451237 2.123844 1.528612 2.204004 2.171944 12 C 1.459238 2.146212 2.934797 3.099450 3.514276 13 H 2.172124 3.006826 2.201733 3.032160 2.835702 14 H 2.255873 2.582755 3.080386 2.846566 3.731610 6 7 8 9 10 6 H 0.000000 7 C 5.095465 0.000000 8 H 5.212596 1.094211 0.000000 9 H 5.628888 1.102350 1.760540 0.000000 10 H 5.828013 1.095025 1.773251 1.771896 0.000000 11 C 2.185690 2.981158 3.222041 3.443561 3.817753 12 C 3.743424 1.531245 2.201079 2.173734 2.182149 13 H 2.376290 3.220752 3.089494 3.682194 4.158068 14 H 3.928179 2.202292 2.951291 2.940017 2.358670 11 12 13 14 11 C 0.000000 12 C 1.708693 0.000000 13 H 1.095281 2.361943 0.000000 14 H 2.311775 1.091217 3.127182 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.7170417 2.7755287 2.6247661 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.6123575701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000132 -0.000024 0.000207 Rot= 1.000000 0.000081 0.000028 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.517777480022E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0028 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.90D-02 Max=1.17D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.67D-03 Max=1.76D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.94D-04 Max=2.46D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.71D-05 Max=3.10D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=9.39D-06 Max=5.93D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.30D-06 Max=6.88D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.57D-07 Max=9.38D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 8 RMS=2.15D-08 Max=9.70D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.94D-09 Max=1.20D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001268091 0.024808720 -0.000491472 2 1 -0.001198282 0.000069161 0.000998485 3 6 0.018118848 -0.008124052 0.001672165 4 1 0.001125370 -0.000420999 0.000186078 5 1 0.001373453 -0.000735407 -0.000399201 6 1 0.001850185 -0.000840647 -0.000036707 7 6 -0.018508331 -0.009652945 -0.002677589 8 1 -0.001341496 -0.000709763 -0.000199584 9 1 -0.001388040 -0.000789875 -0.000017393 10 1 -0.001837978 -0.000807929 -0.000004878 11 6 0.022188471 -0.004398399 0.003702123 12 6 -0.022155369 -0.002181903 -0.003563569 13 1 0.000848687 0.001145701 -0.000404130 14 1 -0.000343609 0.002638338 0.001235673 ------------------------------------------------------------------- Cartesian Forces: Max 0.024808720 RMS 0.007748086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000894 at pt 29 Maximum DWI gradient std dev = 0.001504061 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 2.54061 # 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 7 0 0.038595 0.952875 -0.088495 2 1 0 -0.340627 1.601559 0.596645 3 6 0 -2.174041 -0.276970 0.164053 4 1 0 -2.214640 -0.672365 1.183250 5 1 0 -2.618072 0.729879 0.180487 6 1 0 -2.836448 -0.896946 -0.452619 7 6 0 2.186975 -0.265385 -0.099034 8 1 0 2.326742 -0.853561 -1.010750 9 1 0 2.523092 0.758635 -0.331295 10 1 0 2.855465 -0.663572 0.671316 11 6 0 -0.757164 -0.222018 -0.410560 12 6 0 0.732390 -0.245128 0.383311 13 1 0 -0.706180 -0.572348 -1.447912 14 1 0 0.615398 -0.650896 1.390739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016867 0.000000 3 C 2.544023 2.660340 0.000000 4 H 3.055456 3.004457 1.093960 0.000000 5 H 2.679544 2.473816 1.100536 1.770475 0.000000 6 H 3.438066 3.684102 1.097014 1.764412 1.759282 7 C 2.469778 3.218419 4.368959 4.602619 4.914993 8 H 3.057676 3.965626 4.687181 5.046843 5.327055 9 H 2.503878 3.126096 4.835380 5.175685 5.166654 10 H 3.335411 3.918086 5.069783 5.095892 5.669411 11 C 1.455105 2.124476 1.529948 2.206191 2.172194 12 C 1.462587 2.146422 2.914862 3.083410 3.495335 13 H 2.174628 3.006612 2.200067 3.034546 2.828924 14 H 2.256749 2.572572 3.070106 2.837716 3.718411 6 7 8 9 10 6 H 0.000000 7 C 5.075300 0.000000 8 H 5.193451 1.093943 0.000000 9 H 5.610734 1.102514 1.760507 0.000000 10 H 5.806511 1.094930 1.773412 1.771545 0.000000 11 C 2.186486 2.960892 3.204614 3.424622 3.796908 12 C 3.722935 1.532607 2.203532 2.173664 2.183000 13 H 2.373608 3.206874 3.077143 3.666952 4.145451 14 H 3.920938 2.199521 2.955828 2.931122 2.352791 11 12 13 14 11 C 0.000000 12 C 1.688056 0.000000 13 H 1.096098 2.351581 0.000000 14 H 2.304895 1.092358 3.132200 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.5694018 2.8004756 2.6425862 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.7118326484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000125 -0.000108 0.000172 Rot= 1.000000 0.000089 0.000024 -0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492539434595E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.89D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.62D-03 Max=1.69D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.79D-04 Max=2.18D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.61D-05 Max=3.01D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=8.85D-06 Max=5.62D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.26D-06 Max=6.03D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.48D-07 Max=9.11D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 8 RMS=2.01D-08 Max=8.12D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.86D-09 Max=1.43D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000972073 0.023707905 -0.000271325 2 1 -0.001135678 0.000149628 0.000853755 3 6 0.018137427 -0.008168111 0.001502800 4 1 0.001219981 -0.000440847 0.000176172 5 1 0.001303410 -0.000771148 -0.000360852 6 1 0.001854630 -0.000890656 -0.000009837 7 6 -0.018509514 -0.009729439 -0.002623969 8 1 -0.001448524 -0.000756395 -0.000195081 9 1 -0.001310420 -0.000833085 -0.000063769 10 1 -0.001813169 -0.000862025 -0.000040774 11 6 0.020878877 -0.003546370 0.003071622 12 6 -0.020639346 -0.001222452 -0.002755112 13 1 0.000940931 0.000994124 -0.000341459 14 1 -0.000450679 0.002368871 0.001057830 ------------------------------------------------------------------- Cartesian Forces: Max 0.023707905 RMS 0.007442915 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 = 0.000000828 at pt 29 Maximum DWI gradient std dev = 0.001420641 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 2.70998 # 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 7 0 0.038973 0.963219 -0.088579 2 1 0 -0.347567 1.602796 0.601624 3 6 0 -2.164591 -0.281251 0.164796 4 1 0 -2.206760 -0.675173 1.184319 5 1 0 -2.610232 0.724976 0.178377 6 1 0 -2.824946 -0.902658 -0.452584 7 6 0 2.177338 -0.270486 -0.100391 8 1 0 2.317396 -0.858412 -1.011951 9 1 0 2.515224 0.753320 -0.331857 10 1 0 2.844323 -0.669111 0.670937 11 6 0 -0.746615 -0.223636 -0.409136 12 6 0 0.722015 -0.245504 0.382083 13 1 0 -0.700092 -0.566594 -1.449963 14 1 0 0.612284 -0.637038 1.397100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017276 0.000000 3 C 2.543344 2.653682 0.000000 4 H 3.057436 2.997544 1.093791 0.000000 5 H 2.673259 2.463607 1.100579 1.770629 0.000000 6 H 3.437445 3.677779 1.096983 1.764470 1.758808 7 C 2.468760 3.221360 4.350033 4.586346 4.897906 8 H 3.059766 3.970289 4.669695 5.032411 5.310887 9 H 2.497010 3.128669 4.818471 5.161057 5.150868 10 H 3.333370 3.918485 5.049339 5.077109 5.651395 11 C 1.458949 2.125260 1.530807 2.207942 2.172120 12 C 1.465974 2.146723 2.894993 3.066907 3.476665 13 H 2.177135 3.006582 2.198550 3.036656 2.822814 14 H 2.257598 2.563387 3.058788 2.827320 3.704723 6 7 8 9 10 6 H 0.000000 7 C 5.054357 0.000000 8 H 5.172864 1.093716 0.000000 9 H 5.592338 1.102689 1.760496 0.000000 10 H 5.784241 1.094859 1.773583 1.771217 0.000000 11 C 2.186873 2.940582 3.186611 3.405879 3.776221 12 C 3.702627 1.533418 2.205499 2.173236 2.183362 13 H 2.371224 3.191963 3.063046 3.651109 4.131780 14 H 3.912343 2.196869 2.959719 2.922938 2.347412 11 12 13 14 11 C 0.000000 12 C 1.668347 0.000000 13 H 1.096862 2.341342 0.000000 14 H 2.297824 1.093435 3.135771 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.4212516 2.8262846 2.6609600 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.8159247032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000120 -0.000198 0.000139 Rot= 1.000000 0.000096 0.000019 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468397620077E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.88D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.57D-03 Max=1.61D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.67D-04 Max=2.17D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.51D-05 Max=2.91D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=8.51D-06 Max=5.29D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.23D-06 Max=5.64D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.39D-07 Max=8.55D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 8 RMS=1.89D-08 Max=7.39D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.76D-09 Max=1.54D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000696782 0.022375016 -0.000071808 2 1 -0.001073631 0.000217623 0.000713182 3 6 0.017921451 -0.008171052 0.001325470 4 1 0.001305674 -0.000458945 0.000165978 5 1 0.001210920 -0.000804672 -0.000315777 6 1 0.001834159 -0.000938539 0.000023273 7 6 -0.018270549 -0.009739611 -0.002544241 8 1 -0.001547530 -0.000798920 -0.000189930 9 1 -0.001212676 -0.000872890 -0.000115321 10 1 -0.001759641 -0.000912477 -0.000082742 11 6 0.019269045 -0.002621682 0.002304244 12 6 -0.018841942 -0.000234183 -0.001823104 13 1 0.001010049 0.000857655 -0.000297739 14 1 -0.000542111 0.002102676 0.000908514 ------------------------------------------------------------------- Cartesian Forces: Max 0.022375016 RMS 0.007061974 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 = 0.000000751 at pt 29 Maximum DWI gradient std dev = 0.001379983 at pt 36 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 2.87933 # 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 7 0 0.039247 0.973466 -0.088576 2 1 0 -0.354486 1.604500 0.605967 3 6 0 -2.154794 -0.285765 0.165481 4 1 0 -2.197905 -0.678251 1.185380 5 1 0 -2.602632 0.719584 0.176464 6 1 0 -2.813012 -0.908999 -0.452310 7 6 0 2.167359 -0.275863 -0.101774 8 1 0 2.306905 -0.863802 -1.013184 9 1 0 2.507619 0.747458 -0.332803 10 1 0 2.833000 -0.675280 0.670242 11 6 0 -0.736428 -0.224818 -0.408087 12 6 0 0.712108 -0.245352 0.381328 13 1 0 -0.693290 -0.561347 -1.451887 14 1 0 0.608459 -0.624092 1.402887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017654 0.000000 3 C 2.542444 2.647307 0.000000 4 H 3.058755 2.990797 1.093663 0.000000 5 H 2.667251 2.453917 1.100639 1.770779 0.000000 6 H 3.436766 3.671782 1.096968 1.764548 1.758380 7 C 2.467763 3.224339 4.330419 4.568830 4.880691 8 H 3.061491 3.974565 4.650821 5.016117 5.293952 9 H 2.490700 3.131686 4.801451 5.145822 5.135640 10 H 3.331549 3.919387 5.028379 5.057211 5.633432 11 C 1.462751 2.126167 1.531163 2.209221 2.171708 12 C 1.469377 2.147100 2.875300 3.049931 3.458406 13 H 2.179651 3.006733 2.197230 3.038538 2.817428 14 H 2.258463 2.555184 3.046507 2.815302 3.690622 6 7 8 9 10 6 H 0.000000 7 C 5.032676 0.000000 8 H 5.150745 1.093533 0.000000 9 H 5.573801 1.102877 1.760501 0.000000 10 H 5.761267 1.094815 1.773764 1.770919 0.000000 11 C 2.186839 2.920344 3.168015 3.387451 3.755865 12 C 3.682642 1.533647 2.206926 2.172445 2.183230 13 H 2.369227 3.176101 3.047148 3.634713 4.117175 14 H 3.902486 2.194410 2.963035 2.915575 2.342642 11 12 13 14 11 C 0.000000 12 C 1.649804 0.000000 13 H 1.097557 2.331453 0.000000 14 H 2.290800 1.094426 3.138187 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.2720977 2.8528675 2.6798419 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.9236631976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000117 -0.000293 0.000106 Rot= 1.000000 0.000104 0.000012 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.445541074293E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.53D-03 Max=1.52D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.56D-04 Max=2.20D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.42D-05 Max=2.77D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=8.38D-06 Max=4.97D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.20D-06 Max=5.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.33D-07 Max=7.82D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 8 RMS=1.77D-08 Max=7.37D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.66D-09 Max=1.56D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000448226 0.020850837 0.000108683 2 1 -0.001012315 0.000273249 0.000578357 3 6 0.017466680 -0.008135221 0.001144129 4 1 0.001380007 -0.000475058 0.000155526 5 1 0.001097349 -0.000835987 -0.000265329 6 1 0.001789435 -0.000983688 0.000061696 7 6 -0.017787161 -0.009686989 -0.002441631 8 1 -0.001635428 -0.000836426 -0.000183943 9 1 -0.001096949 -0.000908918 -0.000170361 10 1 -0.001678667 -0.000958382 -0.000129601 11 6 0.017442380 -0.001651729 0.001438077 12 6 -0.016853987 0.000755217 -0.000812237 13 1 0.001053730 0.000741443 -0.000271954 14 1 -0.000613301 0.001851653 0.000788589 ------------------------------------------------------------------- Cartesian Forces: Max 0.020850837 RMS 0.006624564 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 = 0.000000663 at pt 33 Maximum DWI gradient std dev = 0.001365122 at pt 36 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 3.04868 # 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 7 0 0.039421 0.983578 -0.088486 2 1 0 -0.361428 1.606657 0.609668 3 6 0 -2.144690 -0.290544 0.166104 4 1 0 -2.187992 -0.681638 1.186436 5 1 0 -2.595398 0.713627 0.174793 6 1 0 -2.800689 -0.916066 -0.451735 7 6 0 2.157077 -0.281546 -0.103181 8 1 0 2.295154 -0.869793 -1.014455 9 1 0 2.500382 0.740974 -0.334205 10 1 0 2.821588 -0.682160 0.669160 11 6 0 -0.726686 -0.225499 -0.407496 12 6 0 0.702751 -0.244614 0.381133 13 1 0 -0.685824 -0.556487 -1.453799 14 1 0 0.603965 -0.611960 1.408270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018001 0.000000 3 C 2.541366 2.641239 0.000000 4 H 3.059369 2.984174 1.093576 0.000000 5 H 2.661665 2.444840 1.100714 1.770922 0.000000 6 H 3.436106 3.666156 1.096968 1.764641 1.758005 7 C 2.466825 3.227434 4.310196 4.550034 4.863503 8 H 3.062798 3.978443 4.630492 4.997792 5.276270 9 H 2.485068 3.135325 4.784457 5.130013 5.121211 10 H 3.330040 3.920946 5.007030 5.036216 5.615724 11 C 1.466477 2.127165 1.531007 2.209999 2.170968 12 C 1.472754 2.147536 2.855918 3.032474 3.440726 13 H 2.182169 3.007045 2.196156 3.040232 2.812823 14 H 2.259365 2.547943 3.033379 2.801623 3.676217 6 7 8 9 10 6 H 0.000000 7 C 5.010344 0.000000 8 H 5.127027 1.093398 0.000000 9 H 5.555263 1.103077 1.760520 0.000000 10 H 5.737693 1.094795 1.773949 1.770657 0.000000 11 C 2.186396 2.900317 3.148814 3.369483 3.736038 12 C 3.663142 1.533293 2.207772 2.171306 2.182630 13 H 2.367717 3.159406 3.029425 3.617846 4.101791 14 H 3.891500 2.192216 2.965837 2.909132 2.338603 11 12 13 14 11 C 0.000000 12 C 1.632664 0.000000 13 H 1.098168 2.322150 0.000000 14 H 2.284073 1.095314 3.139757 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 14.1216543 2.8800829 2.6991478 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.0338068423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000116 -0.000394 0.000073 Rot= 1.000000 0.000112 0.000003 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.424096335959E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.49D-03 Max=1.44D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.47D-04 Max=2.21D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.32D-05 Max=2.60D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=8.26D-06 Max=4.68D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.19D-06 Max=5.36D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.32D-07 Max=7.01D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 8 RMS=1.73D-08 Max=7.26D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.55D-09 Max=1.53D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000231279 0.019188197 0.000270563 2 1 -0.000951466 0.000317497 0.000450956 3 6 0.016778243 -0.008062870 0.000962493 4 1 0.001440131 -0.000488807 0.000144701 5 1 0.000965355 -0.000864973 -0.000211443 6 1 0.001722558 -0.001025278 0.000103722 7 6 -0.017065241 -0.009575562 -0.002319986 8 1 -0.001708793 -0.000867877 -0.000176708 9 1 -0.000966407 -0.000940710 -0.000226671 10 1 -0.001573398 -0.000998773 -0.000179390 11 6 0.015497331 -0.000669418 0.000527169 12 6 -0.014779514 0.001714920 0.000219777 13 1 0.001071278 0.000648727 -0.000261271 14 1 -0.000661356 0.001624928 0.000696088 ------------------------------------------------------------------- Cartesian Forces: Max 0.019188197 RMS 0.006152716 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 = 0.000000563 at pt 33 Maximum DWI gradient std dev = 0.001353296 at pt 36 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 = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 3.21802 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039499 0.993510 -0.088306 2 1 0 -0.368418 1.609260 0.612708 3 6 0 -2.134345 -0.295618 0.166659 4 1 0 -2.176957 -0.685369 1.187487 5 1 0 -2.588685 0.707026 0.173411 6 1 0 -2.788036 -0.923954 -0.450796 7 6 0 2.146565 -0.287561 -0.104609 8 1 0 2.282050 -0.876440 -1.015763 9 1 0 2.493642 0.733797 -0.336132 10 1 0 2.810207 -0.689829 0.667620 11 6 0 -0.717470 -0.225613 -0.407437 12 6 0 0.694020 -0.243232 0.381569 13 1 0 -0.677771 -0.551872 -1.455806 14 1 0 0.598871 -0.600519 1.413407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018315 0.000000 3 C 2.540169 2.635531 0.000000 4 H 3.059242 2.977668 1.093532 0.000000 5 H 2.656675 2.436513 1.100802 1.771054 0.000000 6 H 3.435553 3.660979 1.096981 1.764742 1.757688 7 C 2.465996 3.230730 4.289504 4.529968 4.846555 8 H 3.063646 3.981910 4.608690 4.977305 5.257905 9 H 2.480260 3.139765 4.767679 5.113701 5.107877 10 H 3.328945 3.923326 4.985475 5.014188 5.598525 11 C 1.470071 2.128213 1.530367 2.210263 2.169942 12 C 1.476046 2.148005 2.837002 3.014547 3.423809 13 H 2.184660 3.007481 2.195373 3.041772 2.809050 14 H 2.260302 2.541632 3.019572 2.786298 3.661663 6 7 8 9 10 6 H 0.000000 7 C 4.987497 0.000000 8 H 5.101688 1.093314 0.000000 9 H 5.536913 1.103285 1.760549 0.000000 10 H 5.713667 1.094796 1.774134 1.770435 0.000000 11 C 2.185590 2.880666 3.129018 3.352132 3.716954 12 C 3.644300 1.532391 2.208015 2.169867 2.181633 13 H 2.366792 3.142049 3.009904 3.600622 4.085825 14 H 3.879562 2.190359 2.968180 2.903694 2.335419 11 12 13 14 11 C 0.000000 12 C 1.617140 0.000000 13 H 1.098681 2.313659 0.000000 14 H 2.277889 1.096082 3.140790 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9699030 2.9077243 2.7187429 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.1448164067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000115 -0.000498 0.000040 Rot= 1.000000 0.000120 -0.000008 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.404122938264E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.46D-03 Max=1.36D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.40D-04 Max=2.19D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.24D-05 Max=2.42D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=8.15D-06 Max=4.41D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.17D-06 Max=5.29D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.31D-07 Max=6.56D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.72D-08 Max=7.15D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.47D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000049846 0.017452730 0.000412476 2 1 -0.000890580 0.000351840 0.000333029 3 6 0.015874877 -0.007956563 0.000784189 4 1 0.001482816 -0.000499655 0.000133270 5 1 0.000819247 -0.000891299 -0.000156729 6 1 0.001637351 -0.001062229 0.000146751 7 6 -0.016125491 -0.009410165 -0.002183738 8 1 -0.001763964 -0.000892126 -0.000167611 9 1 -0.000825494 -0.000967688 -0.000281492 10 1 -0.001449209 -0.001032609 -0.000229277 11 6 0.013538279 0.000287493 -0.000362659 12 6 -0.012726101 0.002611346 0.001206369 13 1 0.001063701 0.000580515 -0.000261369 14 1 -0.000685280 0.001428409 0.000626792 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452730 RMS 0.005669234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 33 Maximum DWI gradient std dev = 0.001322750 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 = 0.16933 NET REACTION COORDINATE UP TO THIS POINT = 3.38735 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039488 1.003210 -0.088034 2 1 0 -0.375460 1.612307 0.615067 3 6 0 -2.123861 -0.301013 0.167137 4 1 0 -2.164781 -0.689472 1.188529 5 1 0 -2.582671 0.699707 0.172356 6 1 0 -2.775134 -0.932749 -0.449442 7 6 0 2.135925 -0.293923 -0.106053 8 1 0 2.267545 -0.883786 -1.017101 9 1 0 2.487542 0.725862 -0.338643 10 1 0 2.798989 -0.698352 0.665566 11 6 0 -0.708841 -0.225102 -0.407955 12 6 0 0.685966 -0.241159 0.382684 13 1 0 -0.669235 -0.547350 -1.457994 14 1 0 0.593274 -0.589626 1.418430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018594 0.000000 3 C 2.538934 2.630274 0.000000 4 H 3.058363 2.971315 1.093534 0.000000 5 H 2.652477 2.429118 1.100897 1.771174 0.000000 6 H 3.435207 3.656354 1.097004 1.764841 1.757437 7 C 2.465345 3.234314 4.268543 4.508710 4.830110 8 H 3.064011 3.984964 4.585466 4.954602 5.238975 9 H 2.476429 3.145176 4.751350 5.097012 5.095966 10 H 3.328374 3.926681 4.963946 4.991250 5.582122 11 C 1.473465 2.129271 1.529305 2.210014 2.168703 12 C 1.479178 2.148480 2.818718 2.996186 3.407853 13 H 2.187079 3.007990 2.194919 3.043179 2.806141 14 H 2.261248 2.536207 3.005305 2.769421 3.647151 6 7 8 9 10 6 H 0.000000 7 C 4.964324 0.000000 8 H 5.074766 1.093284 0.000000 9 H 5.518970 1.103492 1.760588 0.000000 10 H 5.689379 1.094812 1.774312 1.770259 0.000000 11 C 2.184502 2.861569 3.108665 3.335567 3.698822 12 C 3.626285 1.531021 2.207659 2.168206 2.180346 13 H 2.366541 3.124242 2.988688 3.583191 4.069507 14 H 3.866892 2.188895 2.970106 2.899321 2.333196 11 12 13 14 11 C 0.000000 12 C 1.603389 0.000000 13 H 1.099087 2.306170 0.000000 14 H 2.272458 1.096719 3.141582 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.8171047 2.9355233 2.7384376 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.2548916628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000115 -0.000604 0.000007 Rot= 1.000000 0.000130 -0.000021 -0.000017 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.385616031195E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.44D-03 Max=1.28D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.34D-04 Max=2.17D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.16D-05 Max=2.36D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=8.05D-06 Max=4.17D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.16D-06 Max=5.22D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=6.29D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 5 RMS=1.71D-08 Max=7.39D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.39D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000093498 0.015718786 0.000531408 2 1 -0.000829059 0.000377791 0.000227047 3 6 0.014791772 -0.007819395 0.000612717 4 1 0.001504733 -0.000506933 0.000120952 5 1 0.000665037 -0.000914397 -0.000104394 6 1 0.001539329 -0.001093221 0.000187424 7 6 -0.015006458 -0.009196737 -0.002037631 8 1 -0.001797354 -0.000907999 -0.000155943 9 1 -0.000679901 -0.000989151 -0.000331684 10 1 -0.001313579 -0.001058777 -0.000275709 11 6 0.011661692 0.001179439 -0.001162541 12 6 -0.010790341 0.003410705 0.002080391 13 1 0.001033637 0.000535392 -0.000267065 14 1 -0.000686011 0.001264496 0.000575027 ------------------------------------------------------------------- Cartesian Forces: Max 0.015718786 RMS 0.005194841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000347 at pt 33 Maximum DWI gradient std dev = 0.001261874 at pt 36 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 = 0.16932 NET REACTION COORDINATE UP TO THIS POINT = 3.55667 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039397 1.012633 -0.087673 2 1 0 -0.382532 1.615795 0.616742 3 6 0 -2.113363 -0.306740 0.167531 4 1 0 -2.151509 -0.693963 1.189549 5 1 0 -2.577535 0.691610 0.171651 6 1 0 -2.762069 -0.942516 -0.447648 7 6 0 2.125283 -0.300637 -0.107505 8 1 0 2.251660 -0.891849 -1.018448 9 1 0 2.482226 0.717125 -0.341772 10 1 0 2.788063 -0.707772 0.662966 11 6 0 -0.700839 -0.223925 -0.409058 12 6 0 0.678618 -0.238371 0.384481 13 1 0 -0.660343 -0.542762 -1.460416 14 1 0 0.587302 -0.579127 1.423441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018837 0.000000 3 C 2.537765 2.625588 0.000000 4 H 3.056769 2.965193 1.093580 0.000000 5 H 2.649271 2.422863 1.100988 1.771278 0.000000 6 H 3.435172 3.652408 1.097030 1.764930 1.757257 7 C 2.464953 3.238268 4.247565 4.486425 4.814455 8 H 3.063903 3.987617 4.560957 4.929737 5.219655 9 H 2.473723 3.151697 4.735729 5.080119 5.085807 10 H 3.328426 3.931128 4.942697 4.967580 5.566803 11 C 1.476589 2.130295 1.527919 2.209281 2.167352 12 C 1.482074 2.148934 2.801232 2.977469 3.393036 13 H 2.189364 3.008511 2.194809 3.044463 2.804094 14 H 2.262160 2.531605 2.990836 2.751178 3.632898 6 7 8 9 10 6 H 0.000000 7 C 4.941044 0.000000 8 H 5.046371 1.093307 0.000000 9 H 5.501659 1.103688 1.760638 0.000000 10 H 5.665027 1.094834 1.774476 1.770132 0.000000 11 C 2.183239 2.843200 3.087836 3.319940 3.681817 12 C 3.609237 1.529302 2.206740 2.166429 2.178910 13 H 2.367014 3.106237 2.965967 3.565728 4.053083 14 H 3.853740 2.187861 2.971650 2.896028 2.331999 11 12 13 14 11 C 0.000000 12 C 1.591482 0.000000 13 H 1.099386 2.299808 0.000000 14 H 2.267935 1.097220 3.142383 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.6637496 2.9631688 2.7579957 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3620964980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000115 -0.000709 -0.000026 Rot= 1.000000 0.000139 -0.000035 -0.000015 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368518946337E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.23D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.42D-03 Max=1.30D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.30D-04 Max=2.14D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.09D-05 Max=2.31D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.96D-06 Max=3.95D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.15D-06 Max=5.16D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.28D-07 Max=6.04D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.70D-08 Max=7.44D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.30D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000198202 0.014060007 0.000623633 2 1 -0.000766302 0.000396576 0.000135608 3 6 0.013579726 -0.007654865 0.000451244 4 1 0.001503011 -0.000509929 0.000107524 5 1 0.000509946 -0.000933473 -0.000057893 6 1 0.001435119 -0.001116788 0.000222048 7 6 -0.013763370 -0.008942179 -0.001886272 8 1 -0.001805986 -0.000914485 -0.000141093 9 1 -0.000536081 -0.001004323 -0.000374090 10 1 -0.001175268 -0.001076160 -0.000314839 11 6 0.009941552 0.001970246 -0.001812474 12 6 -0.009042961 0.004083545 0.002785115 13 1 0.000985032 0.000509683 -0.000273185 14 1 -0.000666217 0.001132145 0.000534675 ------------------------------------------------------------------- Cartesian Forces: Max 0.014060007 RMS 0.004745359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000249 at pt 33 Maximum DWI gradient std dev = 0.001178524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16932 NET REACTION COORDINATE UP TO THIS POINT = 3.72599 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039238 1.021752 -0.087227 2 1 0 -0.389584 1.619717 0.617755 3 6 0 -2.102989 -0.312807 0.167834 4 1 0 -2.137264 -0.698840 1.190532 5 1 0 -2.573433 0.682694 0.171288 6 1 0 -2.748917 -0.953295 -0.445423 7 6 0 2.114774 -0.307695 -0.108954 8 1 0 2.234493 -0.900617 -1.019772 9 1 0 2.477812 0.707565 -0.345523 10 1 0 2.777526 -0.718104 0.659831 11 6 0 -0.693472 -0.222067 -0.410701 12 6 0 0.671971 -0.234869 0.386916 13 1 0 -0.651240 -0.537964 -1.463084 14 1 0 0.581101 -0.568869 1.428497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019044 0.000000 3 C 2.536777 2.621609 0.000000 4 H 3.054549 2.959420 1.093668 0.000000 5 H 2.647233 2.417963 1.101068 1.771366 0.000000 6 H 3.435538 3.649273 1.097056 1.764997 1.757153 7 C 2.464903 3.242658 4.226838 4.463349 4.799863 8 H 3.063378 3.989907 4.535380 4.902898 5.200158 9 H 2.472260 3.159412 4.721062 5.063237 5.077675 10 H 3.329176 3.936720 4.921966 4.943397 5.552807 11 C 1.479387 2.131253 1.526327 2.208120 2.166000 12 C 1.484674 2.149342 2.784686 2.958525 3.379506 13 H 2.191451 3.008977 2.195031 3.045624 2.802857 14 H 2.262987 2.527734 2.976437 2.731854 3.619125 6 7 8 9 10 6 H 0.000000 7 C 4.917876 0.000000 8 H 5.016675 1.093379 0.000000 9 H 5.485174 1.103864 1.760701 0.000000 10 H 5.640787 1.094855 1.774617 1.770056 0.000000 11 C 2.181915 2.825709 3.066656 3.305376 3.666050 12 C 3.593244 1.527374 2.205327 2.164650 2.177467 13 H 2.368203 3.088288 2.942022 3.548416 4.036788 14 H 3.840362 2.187263 2.972841 2.893776 2.331823 11 12 13 14 11 C 0.000000 12 C 1.581390 0.000000 13 H 1.099584 2.294615 0.000000 14 H 2.264390 1.097590 3.143384 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.5104370 2.9903476 2.7771591 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4645694336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000114 -0.000809 -0.000056 Rot= 1.000000 0.000149 -0.000049 -0.000013 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352742231803E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.23D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.41D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.26D-04 Max=2.12D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.03D-05 Max=2.26D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.88D-06 Max=3.76D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.14D-06 Max=5.10D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.27D-07 Max=5.84D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.69D-08 Max=7.38D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.22D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000266349 0.012536985 0.000686167 2 1 -0.000701826 0.000408993 0.000060886 3 6 0.012299139 -0.007466357 0.000302352 4 1 0.001475990 -0.000508031 0.000092979 5 1 0.000361365 -0.000947595 -0.000020350 6 1 0.001331378 -0.001131509 0.000247299 7 6 -0.012461140 -0.008653684 -0.001733687 8 1 -0.001788137 -0.000910979 -0.000122805 9 1 -0.000400337 -0.001012459 -0.000406079 10 1 -0.001042831 -0.001083754 -0.000343226 11 6 0.008420016 0.002632954 -0.002272765 12 6 -0.007520031 0.004609820 0.003284511 13 1 0.000922561 0.000498130 -0.000275482 14 1 -0.000629799 0.001027485 0.000500200 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536985 RMS 0.004330078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 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 33 Maximum DWI gradient std dev = 0.001104166 at pt 71 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 = 0.16932 NET REACTION COORDINATE UP TO THIS POINT = 3.89531 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039028 1.030565 -0.086708 2 1 0 -0.396544 1.624060 0.618162 3 6 0 -2.092864 -0.319208 0.168038 4 1 0 -2.122236 -0.704088 1.191458 5 1 0 -2.570475 0.672938 0.171226 6 1 0 -2.735722 -0.965090 -0.442819 7 6 0 2.104517 -0.315082 -0.110391 8 1 0 2.216215 -0.910055 -1.021033 9 1 0 2.474381 0.697187 -0.349860 10 1 0 2.767425 -0.729330 0.656216 11 6 0 -0.686723 -0.219539 -0.412796 12 6 0 0.665994 -0.230685 0.389899 13 1 0 -0.642070 -0.532837 -1.465970 14 1 0 0.574823 -0.558709 1.433615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019216 0.000000 3 C 2.536089 2.618473 0.000000 4 H 3.051851 2.954141 1.093793 0.000000 5 H 2.646494 2.414613 1.101125 1.771438 0.000000 6 H 3.436378 3.647071 1.097076 1.765035 1.757126 7 C 2.465273 3.247517 4.206607 4.439772 4.786548 8 H 3.062533 3.991892 4.509007 4.874391 5.180709 9 H 2.472111 3.168338 4.707547 5.046595 5.071753 10 H 3.330663 3.943424 4.901931 4.918933 5.540284 11 C 1.481826 2.132119 1.524642 2.206607 2.164744 12 C 1.486941 2.149690 2.769180 2.939530 3.367356 13 H 2.193282 3.009334 2.195546 3.046661 2.802329 14 H 2.263681 2.524479 2.962364 2.711808 3.606034 6 7 8 9 10 6 H 0.000000 7 C 4.894990 0.000000 8 H 4.985884 1.093498 0.000000 9 H 5.469641 1.104007 1.760780 0.000000 10 H 5.616769 1.094868 1.774727 1.770032 0.000000 11 C 2.180629 2.809199 3.045293 3.291948 3.651549 12 C 3.578330 1.525372 2.203510 2.162972 2.176139 13 H 2.370033 3.070627 2.917200 3.531420 4.020813 14 H 3.826991 2.187069 2.973702 2.892469 2.332588 11 12 13 14 11 C 0.000000 12 C 1.572987 0.000000 13 H 1.099693 2.290541 0.000000 14 H 2.261806 1.097841 3.144693 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.3577332 3.0167899 2.7956803 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5607501516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000113 -0.000902 -0.000084 Rot= 1.000000 0.000158 -0.000063 -0.000011 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.338184251702E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.23D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.36D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.24D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.98D-05 Max=2.21D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.81D-06 Max=3.59D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.13D-06 Max=5.04D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.27D-07 Max=5.65D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.68D-08 Max=7.36D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.15D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000302632 0.011187140 0.000718165 2 1 -0.000635436 0.000415518 0.000004058 3 6 0.011010248 -0.007256445 0.000167895 4 1 0.001423869 -0.000500877 0.000077628 5 1 0.000225619 -0.000955853 0.000006066 6 1 0.001233558 -0.001136231 0.000260972 7 6 -0.011163215 -0.008337772 -0.001583066 8 1 -0.001743881 -0.000897500 -0.000101377 9 1 -0.000277798 -0.001012984 -0.000426058 10 1 -0.000923010 -0.001080823 -0.000358555 11 6 0.007107533 0.003153731 -0.002530444 12 6 -0.006224578 0.004982179 0.003568589 13 1 0.000850933 0.000494968 -0.000271295 14 1 -0.000581208 0.000944947 0.000467421 ------------------------------------------------------------------- Cartesian Forces: Max 0.011187140 RMS 0.003951998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000107 at pt 33 Maximum DWI gradient std dev = 0.001086410 at pt 36 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 = 0.16933 NET REACTION COORDINATE UP TO THIS POINT = 4.06463 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.038782 1.039104 -0.086132 2 1 0 -0.403327 1.628801 0.618057 3 6 0 -2.083089 -0.325937 0.168140 4 1 0 -2.106670 -0.709673 1.192307 5 1 0 -2.568714 0.662344 0.171384 6 1 0 -2.722487 -0.977879 -0.439927 7 6 0 2.094601 -0.322777 -0.111807 8 1 0 2.197052 -0.920103 -1.022182 9 1 0 2.471960 0.686013 -0.354719 10 1 0 2.757744 -0.741404 0.652215 11 6 0 -0.680555 -0.216379 -0.415218 12 6 0 0.660641 -0.225873 0.393305 13 1 0 -0.632967 -0.527297 -1.469012 14 1 0 0.568611 -0.548525 1.438778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019355 0.000000 3 C 2.535809 2.616300 0.000000 4 H 3.048866 2.949508 1.093950 0.000000 5 H 2.647129 2.412976 1.101154 1.771495 0.000000 6 H 3.437731 3.645903 1.097089 1.765036 1.757179 7 C 2.466124 3.252845 4.187060 4.416002 4.774637 8 H 3.061505 3.993653 4.482132 4.844612 5.161517 9 H 2.473292 3.178431 4.695306 5.030416 5.068110 10 H 3.332884 3.951127 4.882684 4.894408 5.529273 11 C 1.483907 2.132885 1.522961 2.204831 2.163654 12 C 1.488870 2.149967 2.754771 2.920698 3.356622 13 H 2.194815 3.009543 2.196285 3.047569 2.802367 14 H 2.264207 2.521704 2.948826 2.691439 3.593785 6 7 8 9 10 6 H 0.000000 7 C 4.872490 0.000000 8 H 4.954213 1.093654 0.000000 9 H 5.455097 1.104112 1.760878 0.000000 10 H 5.592998 1.094868 1.774800 1.770059 0.000000 11 C 2.179445 2.793720 3.023947 3.279684 3.638264 12 C 3.564456 1.523407 2.201390 2.161471 2.175005 13 H 2.372369 3.053434 2.891878 3.514875 4.005292 14 H 3.813817 2.187217 2.974259 2.891964 2.334135 11 12 13 14 11 C 0.000000 12 C 1.566080 0.000000 13 H 1.099734 2.287466 0.000000 14 H 2.260097 1.097992 3.146344 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.2060643 3.0423025 2.8133516 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.6495346114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000111 -0.000986 -0.000108 Rot= 1.000000 0.000166 -0.000074 -0.000010 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.324747263699E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.23D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.39D-03 Max=1.38D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.22D-04 Max=2.06D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.93D-05 Max=2.21D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.74D-06 Max=3.44D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.13D-06 Max=4.99D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.26D-07 Max=5.50D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.67D-08 Max=7.55D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.08D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000313561 0.010021380 0.000721597 2 1 -0.000567403 0.000416502 -0.000035066 3 6 0.009763544 -0.007026402 0.000049012 4 1 0.001348973 -0.000488431 0.000062108 5 1 0.000107032 -0.000957520 0.000020545 6 1 0.001145042 -0.001130268 0.000262462 7 6 -0.009920911 -0.007999467 -0.001436806 8 1 -0.001675279 -0.000874746 -0.000077679 9 1 -0.000171728 -0.001005605 -0.000433740 10 1 -0.000819645 -0.001067042 -0.000360099 11 6 0.005991189 0.003532185 -0.002598347 12 6 -0.005136781 0.005205850 0.003651918 13 1 0.000774322 0.000495022 -0.000259740 14 1 -0.000524794 0.000878540 0.000433834 ------------------------------------------------------------------- Cartesian Forces: Max 0.010021380 RMS 0.003609552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.001162097 at pt 72 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 = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 4.23397 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.038513 1.047416 -0.085514 2 1 0 -0.409840 1.633912 0.617559 3 6 0 -2.073730 -0.332984 0.168138 4 1 0 -2.090831 -0.715552 1.193062 5 1 0 -2.568149 0.650923 0.171660 6 1 0 -2.709177 -0.991619 -0.436860 7 6 0 2.085079 -0.330760 -0.113192 8 1 0 2.177257 -0.930695 -1.023174 9 1 0 2.470536 0.674080 -0.360012 10 1 0 2.748416 -0.754260 0.647954 11 6 0 -0.674923 -0.212638 -0.417829 12 6 0 0.655858 -0.220503 0.396994 13 1 0 -0.624043 -0.521296 -1.472128 14 1 0 0.562590 -0.538223 1.443944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019466 0.000000 3 C 2.536023 2.615185 0.000000 4 H 3.045804 2.945661 1.094130 0.000000 5 H 2.649157 2.413171 1.101152 1.771538 0.000000 6 H 3.439608 3.645842 1.097094 1.764996 1.757307 7 C 2.467502 3.258612 4.168314 4.392333 4.764176 8 H 3.060450 3.995283 4.455038 4.813997 5.142764 9 H 2.475775 3.189591 4.684386 5.014896 5.066711 10 H 3.335803 3.959656 4.864235 4.870005 5.519715 11 C 1.485652 2.133553 1.521348 2.202882 2.162762 12 C 1.490486 2.150167 2.741473 2.902257 3.347294 13 H 2.196027 3.009584 2.197163 3.048351 2.802799 14 H 2.264542 2.519267 2.935981 2.671148 3.582499 6 7 8 9 10 6 H 0.000000 7 C 4.850401 0.000000 8 H 4.921860 1.093841 0.000000 9 H 5.441497 1.104174 1.760994 0.000000 10 H 5.569424 1.094857 1.774830 1.770133 0.000000 11 C 2.178385 2.779275 3.002828 3.268566 3.626086 12 C 3.551534 1.521551 2.199069 2.160184 2.174092 13 H 2.375030 3.036833 2.866435 3.498878 3.990301 14 H 3.800980 2.187621 2.974535 2.892092 2.336259 11 12 13 14 11 C 0.000000 12 C 1.560441 0.000000 13 H 1.099729 2.285222 0.000000 14 H 2.259125 1.098066 3.148311 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0556821 3.0667792 2.8300193 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.7303074650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000108 -0.001062 -0.000128 Rot= 1.000000 0.000173 -0.000082 -0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312345923850E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.23D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.20D-04 Max=2.04D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.89D-05 Max=2.22D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.68D-06 Max=3.37D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.12D-06 Max=4.95D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=5.66D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.66D-08 Max=7.56D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.02D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000306218 0.009028130 0.000700979 2 1 -0.000498573 0.000412341 -0.000058033 3 6 0.008594187 -0.006776162 -0.000053793 4 1 0.001255503 -0.000470953 0.000047236 5 1 0.000007662 -0.000952167 0.000023671 6 1 0.001066966 -0.001113488 0.000252821 7 6 -0.008767598 -0.007641997 -0.001296660 8 1 -0.001586129 -0.000843958 -0.000052971 9 1 -0.000083399 -0.000990371 -0.000430078 10 1 -0.000733543 -0.001042557 -0.000348751 11 6 0.005045974 0.003778420 -0.002508270 12 6 -0.004226544 0.005295494 0.003566828 13 1 0.000696076 0.000494415 -0.000241448 14 1 -0.000464366 0.000822852 0.000398470 ------------------------------------------------------------------- Cartesian Forces: Max 0.009028130 RMS 0.003298782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 33 Maximum DWI gradient std dev = 0.001331995 at pt 72 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 4.40332 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.038235 1.055562 -0.084872 2 1 0 -0.415992 1.639362 0.616800 3 6 0 -2.064819 -0.340339 0.168031 4 1 0 -2.074980 -0.721676 1.193714 5 1 0 -2.568740 0.638697 0.171933 6 1 0 -2.695729 -1.006253 -0.433742 7 6 0 2.075970 -0.339011 -0.114540 8 1 0 2.157078 -0.941762 -1.023967 9 1 0 2.470058 0.661431 -0.365646 10 1 0 2.739341 -0.767819 0.643569 11 6 0 -0.669780 -0.208377 -0.420494 12 6 0 0.651594 -0.214647 0.400828 13 1 0 -0.615391 -0.514815 -1.475233 14 1 0 0.556863 -0.527736 1.449062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019553 0.000000 3 C 2.536796 2.615194 0.000000 4 H 3.042866 2.942715 1.094325 0.000000 5 H 2.652554 2.415277 1.101119 1.771568 0.000000 6 H 3.441997 3.646932 1.097096 1.764915 1.757506 7 C 2.469430 3.264766 4.150420 4.369022 4.755136 8 H 3.059527 3.996876 4.427978 4.782977 5.124587 9 H 2.479504 3.201693 4.674769 5.000196 5.067445 10 H 3.339359 3.968799 4.846527 4.845872 5.511484 11 C 1.487100 2.134134 1.519839 2.200848 2.162072 12 C 1.491827 2.150288 2.729266 2.884433 3.339333 13 H 2.196910 3.009459 2.198091 3.049012 2.803448 14 H 2.264678 2.517027 2.923931 2.651304 3.572257 6 7 8 9 10 6 H 0.000000 7 C 4.828687 0.000000 8 H 4.888994 1.094050 0.000000 9 H 5.428735 1.104194 1.761128 0.000000 10 H 5.545938 1.094835 1.774813 1.770249 0.000000 11 C 2.177441 2.765830 2.982140 3.258551 3.614873 12 C 3.539452 1.519842 2.196638 2.159122 2.173386 13 H 2.377818 3.020897 2.841216 3.483495 3.975872 14 H 3.788572 2.188186 2.974556 2.892681 2.338733 11 12 13 14 11 C 0.000000 12 C 1.555841 0.000000 13 H 1.099699 2.283629 0.000000 14 H 2.258735 1.098086 3.150532 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9066918 3.0901876 2.8455838 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.8028676578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000103 -0.001128 -0.000144 Rot= 1.000000 0.000178 -0.000086 -0.000007 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300909005277E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.23D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.19D-04 Max=2.03D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.85D-05 Max=2.23D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.62D-06 Max=3.36D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.11D-06 Max=5.01D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=5.80D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.65D-08 Max=7.49D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.69D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000287114 0.008181599 0.000662463 2 1 -0.000430288 0.000403539 -0.000067434 3 6 0.007521569 -0.006504733 -0.000140554 4 1 0.001148865 -0.000448890 0.000033814 5 1 -0.000072387 -0.000939694 0.000017116 6 1 0.000998643 -0.001086297 0.000234392 7 6 -0.007718949 -0.007267061 -0.001163860 8 1 -0.001481380 -0.000806667 -0.000028602 9 1 -0.000012473 -0.000967634 -0.000416920 10 1 -0.000663114 -0.001007972 -0.000326678 11 6 0.004244021 0.003908664 -0.002301754 12 6 -0.003463075 0.005270822 0.003354585 13 1 0.000618698 0.000490753 -0.000218045 14 1 -0.000403016 0.000773570 0.000361478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181599 RMS 0.003015060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 27 Maximum DWI gradient std dev = 0.001572778 at pt 72 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 = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 4.57268 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037955 1.063602 -0.084220 2 1 0 -0.421704 1.645116 0.615909 3 6 0 -2.056366 -0.347987 0.167822 4 1 0 -2.059351 -0.727990 1.194261 5 1 0 -2.570422 0.625695 0.172078 6 1 0 -2.682068 -1.021717 -0.430684 7 6 0 2.067273 -0.347513 -0.115848 8 1 0 2.136745 -0.953242 -1.024528 9 1 0 2.470458 0.648112 -0.371530 10 1 0 2.730410 -0.781990 0.639192 11 6 0 -0.665084 -0.203653 -0.423092 12 6 0 0.647806 -0.208376 0.404684 13 1 0 -0.607080 -0.507860 -1.478248 14 1 0 0.551508 -0.517024 1.454079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019621 0.000000 3 C 2.538167 2.616364 0.000000 4 H 3.040232 2.940750 1.094527 0.000000 5 H 2.657269 2.419337 1.101057 1.771586 0.000000 6 H 3.444868 3.649192 1.097098 1.764794 1.757770 7 C 2.471917 3.271246 4.133385 4.346283 4.747446 8 H 3.058881 3.998520 4.401161 4.751945 5.107086 9 H 2.484401 3.214601 4.666396 4.986434 5.070156 10 H 3.343478 3.978343 4.829470 4.822118 5.504415 11 C 1.488298 2.134644 1.518446 2.198804 2.161564 12 C 1.492941 2.150326 2.718114 2.867425 3.332682 13 H 2.197470 3.009180 2.198985 3.049566 2.804146 14 H 2.264615 2.514861 2.912738 2.632223 3.563114 6 7 8 9 10 6 H 0.000000 7 C 4.807277 0.000000 8 H 4.855749 1.094273 0.000000 9 H 5.416673 1.104174 1.761279 0.000000 10 H 5.522411 1.094809 1.774748 1.770403 0.000000 11 C 2.176582 2.753338 2.962070 3.249582 3.604484 12 C 3.528090 1.518289 2.194177 2.158273 2.172848 13 H 2.380548 3.005663 2.816524 3.468766 3.962012 14 H 3.776647 2.188823 2.974350 2.893572 2.341337 11 12 13 14 11 C 0.000000 12 C 1.552068 0.000000 13 H 1.099663 2.282513 0.000000 14 H 2.258776 1.098074 3.152928 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7591108 3.1125472 2.8599900 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.8673056479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000098 -0.001187 -0.000155 Rot= 1.000000 0.000182 -0.000087 -0.000007 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.290377294732E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.23D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.17D-04 Max=2.02D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.82D-05 Max=2.24D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.60D-06 Max=3.35D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.11D-06 Max=5.05D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=5.91D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.65D-08 Max=7.49D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.25D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000261505 0.007450376 0.000612702 2 1 -0.000364170 0.000390665 -0.000066415 3 6 0.006552502 -0.006210838 -0.000211759 4 1 0.001034856 -0.000422737 0.000022458 5 1 -0.000134318 -0.000920296 0.000003175 6 1 0.000938291 -0.001049523 0.000210251 7 6 -0.006777258 -0.006875419 -0.001039180 8 1 -0.001366405 -0.000764412 -0.000005749 9 1 0.000042397 -0.000937966 -0.000396556 10 1 -0.000605388 -0.000964250 -0.000296775 11 6 0.003559970 0.003941272 -0.002021744 12 6 -0.002819820 0.005152676 0.003057535 13 1 0.000543979 0.000482903 -0.000191591 14 1 -0.000343132 0.000727549 0.000323647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007450376 RMS 0.002754030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.001863128 at pt 72 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 4.74204 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037681 1.071584 -0.083569 2 1 0 -0.426912 1.651140 0.615003 3 6 0 -2.048364 -0.355912 0.167512 4 1 0 -2.044134 -0.734433 1.194711 5 1 0 -2.573116 0.611948 0.171978 6 1 0 -2.668120 -1.037945 -0.427779 7 6 0 2.058970 -0.356244 -0.117113 8 1 0 2.116453 -0.965076 -1.024834 9 1 0 2.471657 0.634169 -0.377587 10 1 0 2.721524 -0.796677 0.634944 11 6 0 -0.660800 -0.198523 -0.425528 12 6 0 0.644455 -0.201755 0.408460 13 1 0 -0.599165 -0.500448 -1.481107 14 1 0 0.546586 -0.506069 1.458947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019674 0.000000 3 C 2.540151 2.618704 0.000000 4 H 3.038034 2.939801 1.094730 0.000000 5 H 2.663237 2.425362 1.100971 1.771594 0.000000 6 H 3.448181 3.652613 1.097104 1.764639 1.758090 7 C 2.474961 3.277987 4.117184 4.324278 4.741012 8 H 3.058636 4.000295 4.374753 4.721235 5.090326 9 H 2.490385 3.228183 4.659182 4.973687 5.074667 10 H 3.348085 3.988090 4.812961 4.798824 5.498343 11 C 1.489289 2.135102 1.517169 2.196813 2.161210 12 C 1.493874 2.150281 2.707968 2.851394 3.327281 13 H 2.197719 3.008767 2.199776 3.050031 2.804746 14 H 2.264361 2.512667 2.902432 2.614154 3.555108 6 7 8 9 10 6 H 0.000000 7 C 4.786086 0.000000 8 H 4.822232 1.094503 0.000000 9 H 5.405163 1.104118 1.761444 0.000000 10 H 5.498714 1.094782 1.774636 1.770586 0.000000 11 C 2.175768 2.741742 2.942772 3.241599 3.594789 12 C 3.517337 1.516887 2.191750 2.157616 2.172428 13 H 2.383061 2.991147 2.792606 3.454715 3.948721 14 H 3.765230 2.189456 2.973942 2.894633 2.343883 11 12 13 14 11 C 0.000000 12 C 1.548947 0.000000 13 H 1.099638 2.281726 0.000000 14 H 2.259117 1.098047 3.155423 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6129263 3.1339062 2.8732165 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.9238886740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000091 -0.001237 -0.000162 Rot= 1.000000 0.000186 -0.000085 -0.000006 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280700554391E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.85D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.16D-04 Max=2.01D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.79D-05 Max=2.25D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.58D-06 Max=3.33D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.10D-06 Max=5.08D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=5.99D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.64D-08 Max=7.48D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=8.89D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000233196 0.006803887 0.000557892 2 1 -0.000301828 0.000374298 -0.000058194 3 6 0.005685620 -0.005893524 -0.000268234 4 1 0.000918905 -0.000392946 0.000013518 5 1 -0.000180004 -0.000894377 -0.000015711 6 1 0.000883737 -0.001004280 0.000183616 7 6 -0.005936873 -0.006467518 -0.000922983 8 1 -0.001246331 -0.000718547 0.000014742 9 1 0.000083008 -0.000902053 -0.000371308 10 1 -0.000556963 -0.000912592 -0.000262113 11 6 0.002973073 0.003893999 -0.001706739 12 6 -0.002275840 0.004960407 0.002713640 13 1 0.000473171 0.000470596 -0.000164115 14 1 -0.000286480 0.000682650 0.000285989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803887 RMS 0.002511940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 23 Maximum DWI gradient std dev = 0.002193479 at pt 72 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 = 0.16936 NET REACTION COORDINATE UP TO THIS POINT = 4.91140 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037416 1.079545 -0.082925 2 1 0 -0.431572 1.657399 0.614180 3 6 0 -2.040793 -0.364094 0.167106 4 1 0 -2.029477 -0.740936 1.195079 5 1 0 -2.576744 0.597488 0.171524 6 1 0 -2.653823 -1.054871 -0.425087 7 6 0 2.051040 -0.365183 -0.118332 8 1 0 2.096355 -0.977216 -1.024869 9 1 0 2.473572 0.619652 -0.383755 10 1 0 2.712602 -0.811781 0.630923 11 6 0 -0.656900 -0.193038 -0.427732 12 6 0 0.641510 -0.194845 0.412077 13 1 0 -0.591685 -0.492603 -1.483766 14 1 0 0.542134 -0.494874 1.463626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019715 0.000000 3 C 2.542747 2.622194 0.000000 4 H 3.036362 2.939856 1.094927 0.000000 5 H 2.670385 2.433335 1.100864 1.771594 0.000000 6 H 3.451894 3.657169 1.097120 1.764455 1.758458 7 C 2.478543 3.284931 4.101776 4.303121 4.735729 8 H 3.058881 4.002261 4.348875 4.691106 5.074337 9 H 2.497370 3.242322 4.653030 4.961991 5.080798 10 H 3.353105 3.997870 4.796907 4.776045 5.493111 11 C 1.490112 2.135526 1.515999 2.194920 2.160981 12 C 1.494666 2.150153 2.698778 2.836455 3.323073 13 H 2.197674 3.008242 2.200411 3.050430 2.805127 14 H 2.263925 2.510367 2.893022 2.597277 3.548264 6 7 8 9 10 6 H 0.000000 7 C 4.765029 0.000000 8 H 4.788524 1.094736 0.000000 9 H 5.394063 1.104030 1.761621 0.000000 10 H 5.474739 1.094759 1.774479 1.770793 0.000000 11 C 2.174964 2.730989 2.924366 3.234540 3.585685 12 C 3.507094 1.515626 2.189404 2.157129 2.172079 13 H 2.385238 2.977354 2.769656 3.441356 3.936000 14 H 3.754328 2.190024 2.973359 2.895761 2.346222 11 12 13 14 11 C 0.000000 12 C 1.546334 0.000000 13 H 1.099636 2.281151 0.000000 14 H 2.259651 1.098020 3.157953 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4681341 3.1543264 2.8852676 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.9729836990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000083 -0.001281 -0.000167 Rot= 1.000000 0.000189 -0.000081 -0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.271835168837E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.15D-04 Max=2.01D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.76D-05 Max=2.25D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.57D-06 Max=3.32D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.10D-06 Max=5.10D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.24D-07 Max=6.05D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.64D-08 Max=7.45D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=8.71D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000204666 0.006216151 0.000503152 2 1 -0.000244613 0.000354976 -0.000045686 3 6 0.004915212 -0.005552579 -0.000311003 4 1 0.000805529 -0.000359879 0.000007081 5 1 -0.000211502 -0.000862480 -0.000037310 6 1 0.000832944 -0.000951830 0.000157387 7 6 -0.005188689 -0.006043982 -0.000815322 8 1 -0.001125542 -0.000670150 0.000032382 9 1 0.000111207 -0.000860595 -0.000343234 10 1 -0.000514680 -0.000854301 -0.000225510 11 6 0.002467341 0.003782533 -0.001387647 12 6 -0.001815352 0.004710581 0.002353581 13 1 0.000407121 0.000454058 -0.000137330 14 1 -0.000234309 0.000637496 0.000249458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006216151 RMS 0.002285636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 74 Maximum DWI gradient std dev = 0.002565507 at pt 72 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 5.08077 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037163 1.087509 -0.082289 2 1 0 -0.435658 1.663858 0.613517 3 6 0 -2.033629 -0.372507 0.166608 4 1 0 -2.015475 -0.747419 1.195388 5 1 0 -2.581227 0.582350 0.170615 6 1 0 -2.639124 -1.072434 -0.422637 7 6 0 2.043456 -0.374304 -0.119506 8 1 0 2.076563 -0.989619 -1.024626 9 1 0 2.476118 0.604607 -0.389989 10 1 0 2.703588 -0.827201 0.627203 11 6 0 -0.653358 -0.187244 -0.429661 12 6 0 0.638942 -0.187701 0.415480 13 1 0 -0.584666 -0.484352 -1.486196 14 1 0 0.538175 -0.483457 1.468087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019748 0.000000 3 C 2.545933 2.626790 0.000000 4 H 3.035250 2.940859 1.095116 0.000000 5 H 2.678639 2.443212 1.100741 1.771587 0.000000 6 H 3.455966 3.662809 1.097147 1.764250 1.758866 7 C 2.482638 3.292026 4.087112 4.282882 4.731495 8 H 3.059675 4.004461 4.323603 4.661748 5.059119 9 H 2.505270 3.256913 4.647835 4.951344 5.088370 10 H 3.358470 4.007547 4.781226 4.753815 5.488586 11 C 1.490799 2.135929 1.514928 2.193158 2.160852 12 C 1.495351 2.149944 2.690489 2.822671 3.320004 13 H 2.197355 3.007625 2.200855 3.050789 2.805197 14 H 2.263319 2.507908 2.884499 2.581698 3.542604 6 7 8 9 10 6 H 0.000000 7 C 4.744031 0.000000 8 H 4.754677 1.094966 0.000000 9 H 5.383237 1.103913 1.761807 0.000000 10 H 5.450401 1.094744 1.774282 1.771016 0.000000 11 C 2.174138 2.721028 2.906932 3.228347 3.577093 12 C 3.497272 1.514493 2.187174 2.156791 2.171762 13 H 2.387006 2.964284 2.747814 3.428688 3.923852 14 H 3.743923 2.190488 2.972618 2.896887 2.348247 11 12 13 14 11 C 0.000000 12 C 1.544119 0.000000 13 H 1.099663 2.280700 0.000000 14 H 2.260296 1.098001 3.160469 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3247560 3.1738755 2.8961688 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.0150204949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000075 -0.001318 -0.000169 Rot= 1.000000 0.000193 -0.000075 -0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263742849136E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.15D-04 Max=2.01D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.74D-05 Max=2.25D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.55D-06 Max=3.30D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.10D-06 Max=5.12D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.24D-07 Max=6.10D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.64D-08 Max=7.41D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.11D-09 Max=8.55D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000177327 0.005667232 0.000452258 2 1 -0.000193470 0.000333169 -0.000031269 3 6 0.004233744 -0.005188721 -0.000341150 4 1 0.000698059 -0.000323811 0.000003045 5 1 -0.000230773 -0.000825216 -0.000059822 6 1 0.000784283 -0.000893466 0.000133868 7 6 -0.004522927 -0.005605878 -0.000716076 8 1 -0.001007413 -0.000620020 0.000046989 9 1 0.000128688 -0.000814250 -0.000313973 10 1 -0.000475980 -0.000790684 -0.000189269 11 6 0.002030813 0.003620019 -0.001086841 12 6 -0.001426618 0.004416632 0.001999920 13 1 0.000346365 0.000433731 -0.000112489 14 1 -0.000187444 0.000591263 0.000214809 ------------------------------------------------------------------- Cartesian Forces: Max 0.005667232 RMS 0.002072460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 72 Maximum DWI gradient std dev = 0.002989729 at pt 72 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 5.25014 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036922 1.095484 -0.081659 2 1 0 -0.439167 1.670484 0.613073 3 6 0 -2.026843 -0.381123 0.166022 4 1 0 -2.002181 -0.753788 1.195670 5 1 0 -2.586490 0.566568 0.169158 6 1 0 -2.623979 -1.090585 -0.420418 7 6 0 2.036190 -0.383579 -0.120633 8 1 0 2.057150 -1.002246 -1.024102 9 1 0 2.479209 0.589086 -0.396265 10 1 0 2.694449 -0.842835 0.623835 11 6 0 -0.650154 -0.181182 -0.431293 12 6 0 0.636726 -0.180373 0.418636 13 1 0 -0.578124 -0.475721 -1.488389 14 1 0 0.534712 -0.471852 1.472310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019774 0.000000 3 C 2.549674 2.632425 0.000000 4 H 3.034686 2.942708 1.095292 0.000000 5 H 2.687927 2.454932 1.100606 1.771577 0.000000 6 H 3.460354 3.669470 1.097187 1.764031 1.759307 7 C 2.487211 3.299226 4.073134 4.263585 4.728206 8 H 3.061045 4.006923 4.298976 4.633281 5.044645 9 H 2.513998 3.271866 4.643488 4.941703 5.097207 10 H 3.364112 4.017018 4.765854 4.732152 5.484657 11 C 1.491373 2.136325 1.513947 2.191544 2.160803 12 C 1.495951 2.149657 2.683042 2.810057 3.318024 13 H 2.196783 3.006933 2.201093 3.051137 2.804882 14 H 2.262556 2.505262 2.876836 2.567459 3.538139 6 7 8 9 10 6 H 0.000000 7 C 4.723018 0.000000 8 H 4.720721 1.095192 0.000000 9 H 5.372560 1.103773 1.762002 0.000000 10 H 5.425635 1.094739 1.774051 1.771250 0.000000 11 C 2.173273 2.711811 2.890513 3.222957 3.568956 12 C 3.487792 1.513474 2.185080 2.156589 2.171448 13 H 2.388334 2.951929 2.727171 3.416699 3.912288 14 H 3.733976 2.190821 2.971735 2.897971 2.349894 11 12 13 14 11 C 0.000000 12 C 1.542220 0.000000 13 H 1.099724 2.280315 0.000000 14 H 2.260996 1.097997 3.162935 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1828411 3.1926263 2.9059656 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.0504823246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000066 -0.001349 -0.000170 Rot= 1.000000 0.000196 -0.000067 -0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.256390077139E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.01D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.72D-05 Max=2.25D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.54D-06 Max=3.29D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.09D-06 Max=5.12D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=6.13D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.64D-08 Max=7.37D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.51D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000151808 0.005143210 0.000407659 2 1 -0.000148905 0.000309289 -0.000016716 3 6 0.003633156 -0.004803590 -0.000359732 4 1 0.000598588 -0.000284960 0.000001169 5 1 -0.000239566 -0.000783241 -0.000081945 6 1 0.000736628 -0.000830425 0.000114671 7 6 -0.003930379 -0.005154818 -0.000625065 8 1 -0.000894241 -0.000568731 0.000058598 9 1 0.000136931 -0.000763603 -0.000284710 10 1 -0.000438997 -0.000722974 -0.000155074 11 6 0.001654536 0.003417107 -0.000818696 12 6 -0.001100778 0.004089116 0.001667675 13 1 0.000291183 0.000410105 -0.000090378 14 1 -0.000146348 0.000543513 0.000182544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154818 RMS 0.001870161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 72 Maximum DWI gradient std dev = 0.003485015 at pt 72 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 5.41951 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036695 1.103471 -0.081027 2 1 0 -0.442108 1.677242 0.612886 3 6 0 -2.020400 -0.389909 0.165353 4 1 0 -1.989613 -0.759928 1.195963 5 1 0 -2.592467 0.550172 0.167059 6 1 0 -2.608345 -1.109289 -0.418385 7 6 0 2.029214 -0.392979 -0.121717 8 1 0 2.038155 -1.015067 -1.023298 9 1 0 2.482755 0.573137 -0.402573 10 1 0 2.685171 -0.858580 0.620848 11 6 0 -0.647267 -0.174888 -0.432628 12 6 0 0.634835 -0.172909 0.421526 13 1 0 -0.572064 -0.466734 -1.490350 14 1 0 0.531738 -0.460107 1.476284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019795 0.000000 3 C 2.553923 2.639016 0.000000 4 H 3.034614 2.945259 1.095454 0.000000 5 H 2.698180 2.468419 1.100461 1.771564 0.000000 6 H 3.465018 3.677072 1.097241 1.763804 1.759774 7 C 2.492218 3.306493 4.059777 4.245222 4.725765 8 H 3.062992 4.009655 4.274995 4.605772 5.030863 9 H 2.523462 3.287101 4.639871 4.932997 5.107141 10 H 3.369970 4.026206 4.750740 4.711062 5.481238 11 C 1.491854 2.136721 1.513046 2.190086 2.160819 12 C 1.496487 2.149299 2.676375 2.798584 3.317088 13 H 2.195979 3.006181 2.201120 3.051506 2.804127 14 H 2.261650 2.502418 2.869995 2.554542 3.534882 6 7 8 9 10 6 H 0.000000 7 C 4.701922 0.000000 8 H 4.686658 1.095409 0.000000 9 H 5.361913 1.103612 1.762203 0.000000 10 H 5.400387 1.094745 1.773791 1.771490 0.000000 11 C 2.172357 2.703291 2.875115 3.218305 3.561235 12 C 3.478574 1.512559 2.183129 2.156509 2.171118 13 H 2.389231 2.940280 2.707776 3.405365 3.901318 14 H 3.724423 2.191015 2.970721 2.898994 2.351133 11 12 13 14 11 C 0.000000 12 C 1.540574 0.000000 13 H 1.099820 2.279958 0.000000 14 H 2.261713 1.098010 3.165334 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0424593 3.2106575 2.9147228 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.0799080650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000058 -0.001373 -0.000169 Rot= 1.000000 0.000202 -0.000059 -0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.249747812068E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.01D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.71D-05 Max=2.24D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.52D-06 Max=3.28D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.09D-06 Max=5.12D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=6.15D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.63D-08 Max=7.32D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.48D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000128226 0.004635218 0.000370667 2 1 -0.000111030 0.000283695 -0.000003216 3 6 0.003105277 -0.004399607 -0.000367771 4 1 0.000508102 -0.000243523 0.000001147 5 1 -0.000239410 -0.000737235 -0.000102857 6 1 0.000689310 -0.000763829 0.000100757 7 6 -0.003402660 -0.004692919 -0.000542144 8 1 -0.000787344 -0.000516710 0.000067379 9 1 0.000137236 -0.000709163 -0.000256224 10 1 -0.000402478 -0.000652300 -0.000124013 11 6 0.001331567 0.003182358 -0.000590892 12 6 -0.000830802 0.003736269 0.001365602 13 1 0.000241649 0.000383655 -0.000071373 14 1 -0.000111190 0.000494091 0.000152937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692919 RMS 0.001676847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 72 Maximum DWI gradient std dev = 0.004079828 at pt 72 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 5.58888 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036482 1.111463 -0.080381 2 1 0 -0.444506 1.684098 0.612986 3 6 0 -2.014261 -0.398830 0.164607 4 1 0 -1.977761 -0.765696 1.196315 5 1 0 -2.599096 0.533185 0.164211 6 1 0 -2.592177 -1.128532 -0.416458 7 6 0 2.022495 -0.402473 -0.122758 8 1 0 2.019589 -1.028055 -1.022213 9 1 0 2.486661 0.556811 -0.408921 10 1 0 2.675758 -0.874333 0.618255 11 6 0 -0.644676 -0.168393 -0.433679 12 6 0 0.633241 -0.165353 0.424144 13 1 0 -0.566483 -0.457412 -1.492097 14 1 0 0.529228 -0.448279 1.480000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019813 0.000000 3 C 2.558623 2.646463 0.000000 4 H 3.034939 2.948327 1.095602 0.000000 5 H 2.709336 2.483598 1.100310 1.771549 0.000000 6 H 3.469924 3.685530 1.097310 1.763574 1.760263 7 C 2.497608 3.313789 4.046973 4.227757 4.724077 8 H 3.065501 4.012657 4.251636 4.579247 5.017700 9 H 2.533565 3.302546 4.636861 4.925126 5.118003 10 H 3.375982 4.035053 4.735840 4.690543 5.478261 11 C 1.492256 2.137124 1.512220 2.188782 2.160889 12 C 1.496972 2.148877 2.670418 2.788187 3.317155 13 H 2.194966 3.005381 2.200945 3.051934 2.802882 14 H 2.260616 2.499381 2.863920 2.542877 3.532844 6 7 8 9 10 6 H 0.000000 7 C 4.680664 0.000000 8 H 4.652464 1.095619 0.000000 9 H 5.351171 1.103434 1.762408 0.000000 10 H 5.374606 1.094762 1.773506 1.771728 0.000000 11 C 2.171387 2.695416 2.860716 3.214312 3.553900 12 C 3.469531 1.511739 2.181322 2.156545 2.170762 13 H 2.389736 2.929320 2.689645 3.394643 3.890956 14 H 3.715167 2.191068 2.969577 2.899961 2.351961 11 12 13 14 11 C 0.000000 12 C 1.539137 0.000000 13 H 1.099952 2.279608 0.000000 14 H 2.262423 1.098043 3.167653 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9036950 3.2280557 2.9225232 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1038942728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000049 -0.001392 -0.000168 Rot= 1.000000 0.000209 -0.000051 -0.000006 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.243791099753E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.02D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.69D-05 Max=2.24D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.51D-06 Max=3.26D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.09D-06 Max=5.12D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=6.16D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.63D-08 Max=7.27D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.44D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000106408 0.004138245 0.000341740 2 1 -0.000079639 0.000256702 0.000008534 3 6 0.002641826 -0.003979791 -0.000366284 4 1 0.000426693 -0.000199698 0.000002618 5 1 -0.000231642 -0.000687928 -0.000122123 6 1 0.000642024 -0.000694639 0.000092569 7 6 -0.002931975 -0.004222720 -0.000467218 8 1 -0.000687247 -0.000464309 0.000073565 9 1 0.000130781 -0.000651384 -0.000228980 10 1 -0.000365641 -0.000579666 -0.000096670 11 6 0.001056142 0.002922708 -0.000406026 12 6 -0.000610681 0.003364624 0.001097727 13 1 0.000197659 0.000354811 -0.000055531 14 1 -0.000081892 0.000443047 0.000126079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222720 RMS 0.001490966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 72 Maximum DWI gradient std dev = 0.004817662 at pt 72 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 5.75826 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036286 1.119449 -0.079704 2 1 0 -0.446393 1.691017 0.613391 3 6 0 -2.008384 -0.407851 0.163788 4 1 0 -1.966598 -0.770911 1.196784 5 1 0 -2.606328 0.515619 0.160482 6 1 0 -2.575413 -1.148330 -0.414518 7 6 0 2.015999 -0.412031 -0.123760 8 1 0 2.001442 -1.041191 -1.020848 9 1 0 2.490823 0.540160 -0.415331 10 1 0 2.666226 -0.889989 0.616055 11 6 0 -0.642359 -0.161725 -0.434472 12 6 0 0.631913 -0.157754 0.426495 13 1 0 -0.561370 -0.447768 -1.493657 14 1 0 0.527149 -0.436439 1.483457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019828 0.000000 3 C 2.563710 2.654657 0.000000 4 H 3.035527 2.951687 1.095736 0.000000 5 H 2.721343 2.500401 1.100157 1.771534 0.000000 6 H 3.475038 3.694754 1.097392 1.763348 1.760768 7 C 2.503325 3.321081 4.034645 4.211141 4.723053 8 H 3.068543 4.015918 4.228852 4.553711 5.005072 9 H 2.544204 3.318129 4.634325 4.917969 5.129631 10 H 3.382086 4.043513 4.721121 4.670598 5.475683 11 C 1.492591 2.137539 1.511462 2.187627 2.161004 12 C 1.497416 2.148401 2.665095 2.778770 3.318192 13 H 2.193770 3.004542 2.200583 3.052467 2.801097 14 H 2.259471 2.496170 2.858543 2.532356 3.532047 6 7 8 9 10 6 H 0.000000 7 C 4.659157 0.000000 8 H 4.618086 1.095820 0.000000 9 H 5.340201 1.103241 1.762616 0.000000 10 H 5.348234 1.094791 1.773204 1.771963 0.000000 11 C 2.170365 2.688134 2.847277 3.210894 3.546930 12 C 3.460561 1.511004 2.179650 2.156688 2.170376 13 H 2.389916 2.919028 2.672771 3.384475 3.881214 14 H 3.706075 2.190986 2.968301 2.900890 2.352392 11 12 13 14 11 C 0.000000 12 C 1.537872 0.000000 13 H 1.100115 2.279258 0.000000 14 H 2.263111 1.098094 3.169891 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.7666492 3.2449149 2.9294647 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1230905550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000041 -0.001405 -0.000168 Rot= 1.000000 0.000219 -0.000044 -0.000008 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238498405682E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.22D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.03D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.68D-05 Max=2.23D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.50D-06 Max=3.25D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.08D-06 Max=5.11D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=6.16D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.63D-08 Max=7.22D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.09D-09 Max=8.39D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000086067 0.003649952 0.000320751 2 1 -0.000054313 0.000228596 0.000018215 3 6 0.002234302 -0.003547580 -0.000356355 4 1 0.000353800 -0.000153696 0.000005155 5 1 -0.000217436 -0.000636135 -0.000139603 6 1 0.000594740 -0.000623615 0.000090192 7 6 -0.002510826 -0.003747083 -0.000400257 8 1 -0.000593900 -0.000411863 0.000077421 9 1 0.000118683 -0.000590690 -0.000203229 10 1 -0.000328017 -0.000505974 -0.000073246 11 6 0.000823084 0.002643918 -0.000263074 12 6 -0.000434849 0.002979610 0.000864780 13 1 0.000158973 0.000323967 -0.000042687 14 1 -0.000058172 0.000390591 0.000101937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747083 RMS 0.001311310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 72 Maximum DWI gradient std dev = 0.005768217 at pt 72 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 5.92764 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036108 1.127413 -0.078973 2 1 0 -0.447809 1.697957 0.614123 3 6 0 -2.002725 -0.416934 0.162902 4 1 0 -1.956098 -0.775331 1.197445 5 1 0 -2.614131 0.497472 0.155694 6 1 0 -2.557968 -1.168739 -0.412402 7 6 0 2.009691 -0.421620 -0.124732 8 1 0 1.983697 -1.054465 -1.019199 9 1 0 2.495130 0.523242 -0.421843 10 1 0 2.656607 -0.905432 0.614238 11 6 0 -0.640294 -0.154909 -0.435040 12 6 0 0.630820 -0.150158 0.428586 13 1 0 -0.556712 -0.437811 -1.495066 14 1 0 0.525456 -0.424673 1.486652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019842 0.000000 3 C 2.569115 2.663481 0.000000 4 H 3.036208 2.955056 1.095857 0.000000 5 H 2.734165 2.518784 1.100003 1.771519 0.000000 6 H 3.480333 3.704655 1.097488 1.763129 1.761291 7 C 2.509308 3.328336 4.022715 4.195324 4.722616 8 H 3.072088 4.019427 4.206587 4.529173 4.992886 9 H 2.555264 3.333778 4.632122 4.911396 5.141864 10 H 3.388217 4.051547 4.706560 4.651247 5.473489 11 C 1.492868 2.137968 1.510764 2.186612 2.161157 12 C 1.497827 2.147881 2.660322 2.770221 3.320180 13 H 2.192415 3.003672 2.200056 3.053165 2.798703 14 H 2.258232 2.492811 2.853782 2.522837 3.532535 6 7 8 9 10 6 H 0.000000 7 C 4.637289 0.000000 8 H 4.583446 1.096011 0.000000 9 H 5.328854 1.103036 1.762826 0.000000 10 H 5.321194 1.094829 1.772889 1.772187 0.000000 11 C 2.169293 2.681389 2.834744 3.207951 3.540315 12 C 3.451540 1.510344 2.178103 2.156931 2.169959 13 H 2.389862 2.909382 2.657140 3.374785 3.872112 14 H 3.696963 2.190781 2.966883 2.901812 2.352455 11 12 13 14 11 C 0.000000 12 C 1.536751 0.000000 13 H 1.100307 2.278907 0.000000 14 H 2.263768 1.098163 3.172050 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.6314551 3.2613338 2.9356572 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1381874048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000034 -0.001413 -0.000167 Rot= 1.000000 0.000233 -0.000036 -0.000010 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233850613970E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.04D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.67D-05 Max=2.22D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.50D-06 Max=3.23D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.08D-06 Max=5.10D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=6.16D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.64D-08 Max=7.16D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.09D-09 Max=8.34D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000066939 0.003169756 0.000307230 2 1 -0.000034486 0.000199654 0.000025774 3 6 0.001873923 -0.003106742 -0.000339189 4 1 0.000288397 -0.000105734 0.000008201 5 1 -0.000197798 -0.000582831 -0.000155345 6 1 0.000547649 -0.000551244 0.000093541 7 6 -0.002131842 -0.003269144 -0.000341279 8 1 -0.000506895 -0.000359730 0.000079223 9 1 0.000102057 -0.000527507 -0.000179105 10 1 -0.000289329 -0.000432035 -0.000053670 11 6 0.000627453 0.002350960 -0.000158634 12 6 -0.000297843 0.002586039 0.000665375 13 1 0.000125244 0.000291503 -0.000032525 14 1 -0.000039592 0.000337056 0.000080402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003269144 RMS 0.001137036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 72 Maximum DWI gradient std dev = 0.007050570 at pt 72 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 6.09702 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.035952 1.135335 -0.078153 2 1 0 -0.448795 1.704874 0.615207 3 6 0 -1.997242 -0.426034 0.161951 4 1 0 -1.946245 -0.778625 1.198397 5 1 0 -2.622497 0.478719 0.149587 6 1 0 -2.539718 -1.189870 -0.409883 7 6 0 2.003539 -0.431203 -0.125684 8 1 0 1.966335 -1.067882 -1.017255 9 1 0 2.499455 0.506120 -0.428524 10 1 0 2.646952 -0.920524 0.612787 11 6 0 -0.638460 -0.147964 -0.435424 12 6 0 0.629927 -0.142622 0.430430 13 1 0 -0.552496 -0.427540 -1.496366 14 1 0 0.524097 -0.413087 1.489579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019854 0.000000 3 C 2.574762 2.672807 0.000000 4 H 3.036764 2.958080 1.095967 0.000000 5 H 2.747793 2.538748 1.099853 1.771507 0.000000 6 H 3.485786 3.715146 1.097597 1.762923 1.761831 7 C 2.515492 3.335519 4.011110 4.180274 4.722705 8 H 3.076110 4.023177 4.184785 4.505670 4.981051 9 H 2.566616 3.349412 4.630102 4.905272 5.154547 10 H 3.394300 4.059109 4.692154 4.632552 5.471703 11 C 1.493095 2.138412 1.510122 2.185729 2.161337 12 C 1.498211 2.147329 2.656015 2.762415 3.323131 13 H 2.190931 3.002779 2.199388 3.054103 2.795599 14 H 2.256918 2.489338 2.849546 2.514159 3.534396 6 7 8 9 10 6 H 0.000000 7 C 4.614924 0.000000 8 H 4.548438 1.096194 0.000000 9 H 5.316953 1.102823 1.763038 0.000000 10 H 5.293387 1.094876 1.772566 1.772398 0.000000 11 C 2.168180 2.675129 2.823071 3.205367 3.534052 12 C 3.442311 1.509752 2.176668 2.157268 2.169511 13 H 2.389695 2.900361 2.642743 3.365473 3.863680 14 H 3.687588 2.190468 2.965302 2.902774 2.352184 11 12 13 14 11 C 0.000000 12 C 1.535752 0.000000 13 H 1.100523 2.278562 0.000000 14 H 2.264390 1.098247 3.174134 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.4983172 3.2774081 2.9412164 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1498972203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000028 -0.001416 -0.000168 Rot= 1.000000 0.000253 -0.000030 -0.000014 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.229829654752E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.05D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.66D-05 Max=2.21D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.49D-06 Max=3.22D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.08D-06 Max=5.09D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.26D-07 Max=6.15D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.64D-08 Max=7.10D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.09D-09 Max=8.29D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000048870 0.002698286 0.000300535 2 1 -0.000019509 0.000170138 0.000031351 3 6 0.001551658 -0.002661366 -0.000316159 4 1 0.000229159 -0.000056023 0.000010939 5 1 -0.000173499 -0.000529308 -0.000169492 6 1 0.000501189 -0.000477639 0.000102541 7 6 -0.001787829 -0.002792365 -0.000290373 8 1 -0.000425640 -0.000308324 0.000079258 9 1 0.000082021 -0.000462293 -0.000156702 10 1 -0.000249410 -0.000358600 -0.000037699 11 6 0.000464425 0.002048295 -0.000087784 12 6 -0.000194175 0.002188522 0.000496884 13 1 0.000096068 0.000257789 -0.000024641 14 1 -0.000025586 0.000282888 0.000061341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792365 RMS 0.000967697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 72 Maximum DWI gradient std dev = 0.008883883 at pt 72 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 = 0.16938 NET REACTION COORDINATE UP TO THIS POINT = 6.26640 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.035825 1.143187 -0.077198 2 1 0 -0.449392 1.711705 0.616686 3 6 0 -1.991897 -0.435097 0.160936 4 1 0 -1.937065 -0.780309 1.199775 5 1 0 -2.631458 0.459307 0.141769 6 1 0 -2.520486 -1.211910 -0.406646 7 6 0 1.997516 -0.440737 -0.126633 8 1 0 1.949351 -1.081460 -1.014990 9 1 0 2.503647 0.488879 -0.435472 10 1 0 2.637347 -0.935083 0.611684 11 6 0 -0.636834 -0.140911 -0.435667 12 6 0 0.629200 -0.135215 0.432035 13 1 0 -0.548713 -0.416945 -1.497603 14 1 0 0.523015 -0.401829 1.492225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019864 0.000000 3 C 2.580571 2.682497 0.000000 4 H 3.036905 2.960287 1.096068 0.000000 5 H 2.762252 2.560363 1.099711 1.771498 0.000000 6 H 3.491381 3.726145 1.097721 1.762738 1.762396 7 C 2.521803 3.342587 3.999768 4.166005 4.723295 8 H 3.080599 4.027171 4.163415 4.483315 4.969494 9 H 2.578105 3.364934 4.628105 4.899469 5.167533 10 H 3.400247 4.066137 4.677933 4.614656 5.470416 11 C 1.493278 2.138871 1.509528 2.184972 2.161532 12 C 1.498573 2.146758 2.652088 2.755229 3.327101 13 H 2.189348 3.001871 2.198604 3.055390 2.791628 14 H 2.255553 2.485794 2.845737 2.506146 3.537794 6 7 8 9 10 6 H 0.000000 7 C 4.591890 0.000000 8 H 4.512931 1.096369 0.000000 9 H 5.304284 1.102605 1.763250 0.000000 10 H 5.264681 1.094931 1.772240 1.772592 0.000000 11 C 2.167031 2.669307 2.812224 3.203008 3.528160 12 C 3.432663 1.509219 2.175330 2.157688 2.169036 13 H 2.389570 2.891956 2.629605 3.356418 3.855974 14 H 3.677613 2.190061 2.963522 2.903839 2.351618 11 12 13 14 11 C 0.000000 12 C 1.534856 0.000000 13 H 1.100758 2.278234 0.000000 14 H 2.264972 1.098345 3.176146 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.3675938 3.2932167 2.9462576 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1589301916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000022 -0.001412 -0.000171 Rot= 1.000000 0.000282 -0.000023 -0.000019 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.226416616678E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.05D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.65D-05 Max=2.20D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.48D-06 Max=3.20D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.08D-06 Max=5.14D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.26D-07 Max=6.14D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.64D-08 Max=7.04D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.24D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000031845 0.002237213 0.000299958 2 1 -0.000008701 0.000140333 0.000035200 3 6 0.001258337 -0.002216124 -0.000288793 4 1 0.000174530 -0.000004726 0.000011996 5 1 -0.000144894 -0.000477467 -0.000182191 6 1 0.000456152 -0.000402287 0.000117386 7 6 -0.001472045 -0.002320728 -0.000247738 8 1 -0.000349534 -0.000258157 0.000077840 9 1 0.000059719 -0.000395588 -0.000136145 10 1 -0.000208169 -0.000286414 -0.000024983 11 6 0.000329293 0.001740215 -0.000044701 12 6 -0.000118366 0.001791848 0.000356126 13 1 0.000071027 0.000223225 -0.000018578 14 1 -0.000015506 0.000228658 0.000044625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320728 RMS 0.000803344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.011706050 at pt 72 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 6.43577 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.035734 1.150920 -0.076035 2 1 0 -0.449641 1.718358 0.618635 3 6 0 -1.986671 -0.444044 0.159854 4 1 0 -1.928660 -0.779643 1.201767 5 1 0 -2.641101 0.439140 0.131625 6 1 0 -2.500011 -1.235157 -0.402222 7 6 0 1.991613 -0.450157 -0.127606 8 1 0 1.932785 -1.095241 -1.012362 9 1 0 2.507516 0.471646 -0.442845 10 1 0 2.627939 -0.948840 0.610912 11 6 0 -0.635404 -0.133774 -0.435819 12 6 0 0.628604 -0.128036 0.433405 13 1 0 -0.545368 -0.406006 -1.498832 14 1 0 0.522149 -0.391111 1.494564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019874 0.000000 3 C 2.586441 2.692383 0.000000 4 H 3.036231 2.961005 1.096164 0.000000 5 H 2.777625 2.583810 1.099586 1.771499 0.000000 6 H 3.497108 3.737568 1.097864 1.762588 1.763000 7 C 2.528155 3.349486 3.988661 4.152630 4.724415 8 H 3.085571 4.031432 4.142497 4.462368 4.958172 9 H 2.589530 3.380208 4.625954 4.893887 5.180669 10 H 3.405937 4.072530 4.664000 4.597861 5.469825 11 C 1.493422 2.139340 1.508979 2.184342 2.161723 12 C 1.498917 2.146181 2.648463 2.748558 3.332226 13 H 2.187704 3.000958 2.197735 3.057178 2.786532 14 H 2.254160 2.482234 2.842258 2.498630 3.543031 6 7 8 9 10 6 H 0.000000 7 C 4.567968 0.000000 8 H 4.476777 1.096534 0.000000 9 H 5.290573 1.102385 1.763463 0.000000 10 H 5.234911 1.094990 1.771917 1.772762 0.000000 11 C 2.165857 2.663890 2.802216 3.200707 3.522695 12 C 3.422312 1.508737 2.174078 2.158180 2.168540 13 H 2.389702 2.884178 2.617812 3.347459 3.849098 14 H 3.666560 2.189577 2.961481 2.905097 2.350799 11 12 13 14 11 C 0.000000 12 C 1.534046 0.000000 13 H 1.101005 2.277941 0.000000 14 H 2.265508 1.098453 3.178086 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2399742 3.3087947 2.9508855 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1659630721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000018 -0.001398 -0.000178 Rot= 1.000000 0.000324 -0.000017 -0.000027 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223588903285E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.38D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.11D-04 Max=2.06D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.64D-05 Max=2.18D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.48D-06 Max=3.18D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.08D-06 Max=5.19D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.26D-07 Max=6.13D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.65D-08 Max=6.98D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.18D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000015988 0.001789592 0.000304808 2 1 -0.000001374 0.000110570 0.000037638 3 6 0.000984762 -0.001776913 -0.000258669 4 1 0.000122742 0.000048102 0.000008765 5 1 -0.000111516 -0.000430475 -0.000193418 6 1 0.000413965 -0.000323547 0.000138945 7 6 -0.001178788 -0.001859326 -0.000213764 8 1 -0.000278142 -0.000209909 0.000075333 9 1 0.000036335 -0.000328092 -0.000117672 10 1 -0.000165604 -0.000216289 -0.000015132 11 6 0.000217661 0.001431271 -0.000023062 12 6 -0.000065148 0.001401634 0.000239892 13 1 0.000049757 0.000188271 -0.000013845 14 1 -0.000008663 0.000175110 0.000030181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859326 RMS 0.000644773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 73 Maximum DWI gradient std dev = 0.016474235 at pt 72 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 = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 6.60511 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.035695 1.158444 -0.074552 2 1 0 -0.449575 1.724677 0.621186 3 6 0 -1.981579 -0.452738 0.158692 4 1 0 -1.921289 -0.775447 1.204646 5 1 0 -2.651596 0.418076 0.118162 6 1 0 -2.477925 -1.260055 -0.395888 7 6 0 1.985859 -0.459347 -0.128651 8 1 0 1.916768 -1.109297 -1.009287 9 1 0 2.510789 0.454643 -0.450898 10 1 0 2.619002 -0.961338 0.610455 11 6 0 -0.634160 -0.126598 -0.435930 12 6 0 0.628109 -0.121248 0.434532 13 1 0 -0.542488 -0.394711 -1.500111 14 1 0 0.521436 -0.381272 1.496541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019881 0.000000 3 C 2.592239 2.702234 0.000000 4 H 3.034150 2.959220 1.096264 0.000000 5 H 2.794068 2.609432 1.099492 1.771523 0.000000 6 H 3.502953 3.749302 1.098034 1.762497 1.763670 7 C 2.534427 3.356122 3.977836 4.140460 4.726180 8 H 3.091086 4.036016 4.122178 4.443381 4.947116 9 H 2.600589 3.395012 4.623452 4.888482 5.193783 10 H 3.411186 4.078107 4.650603 4.582779 5.470314 11 C 1.493530 2.139810 1.508470 2.183849 2.161883 12 C 1.499244 2.145619 2.645080 2.742350 3.338776 13 H 2.186048 3.000056 2.196810 3.059699 2.779886 14 H 2.252777 2.478735 2.839019 2.491482 3.550636 6 7 8 9 10 6 H 0.000000 7 C 4.542898 0.000000 8 H 4.439856 1.096689 0.000000 9 H 5.275461 1.102167 1.763680 0.000000 10 H 5.203905 1.095053 1.771606 1.772902 0.000000 11 C 2.164671 2.658880 2.793147 3.198244 3.517780 12 C 3.410855 1.508301 2.172901 2.158731 2.168030 13 H 2.390407 2.877085 2.607581 3.338375 3.843250 14 H 3.653726 2.189036 2.959078 2.906681 2.349768 11 12 13 14 11 C 0.000000 12 C 1.533316 0.000000 13 H 1.101258 2.277702 0.000000 14 H 2.265988 1.098569 3.179942 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1168812 3.3240736 2.9551773 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1715933960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000016 -0.001369 -0.000192 Rot= 1.000000 0.000387 -0.000011 -0.000039 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.221315315444E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.35D-03 Max=1.38D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.11D-04 Max=2.07D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.64D-05 Max=2.17D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.47D-06 Max=3.17D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.24D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.27D-07 Max=6.11D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.66D-08 Max=6.93D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.12D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001535 0.001361062 0.000314384 2 1 0.000003141 0.000081323 0.000038998 3 6 0.000721810 -0.001352530 -0.000227028 4 1 0.000071753 0.000102629 -0.000004215 5 1 -0.000071182 -0.000394174 -0.000202595 6 1 0.000377236 -0.000237546 0.000169522 7 6 -0.000904526 -0.001415778 -0.000189121 8 1 -0.000211450 -0.000164585 0.000072233 9 1 0.000013123 -0.000260879 -0.000101746 10 1 -0.000121930 -0.000149271 -0.000007804 11 6 0.000125719 0.001127342 -0.000016275 12 6 -0.000029829 0.001025527 0.000145553 13 1 0.000032047 0.000153560 -0.000009948 14 1 -0.000004377 0.000123320 0.000018041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415778 RMS 0.000494209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 74 Maximum DWI gradient std dev = 0.025511535 at pt 73 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 = 0.16927 NET REACTION COORDINATE UP TO THIS POINT = 6.77438 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.035727 1.165570 -0.072572 2 1 0 -0.449225 1.730375 0.624555 3 6 0 -1.976719 -0.460912 0.157424 4 1 0 -1.915521 -0.765812 1.208782 5 1 0 -2.663198 0.395960 0.099806 6 1 0 -2.453767 -1.287179 -0.386504 7 6 0 1.980365 -0.468077 -0.129845 8 1 0 1.901648 -1.123706 -1.005626 9 1 0 2.513036 0.438314 -0.460049 10 1 0 2.611066 -0.971748 0.610299 11 6 0 -0.633111 -0.119494 -0.436052 12 6 0 0.627691 -0.115137 0.435392 13 1 0 -0.540146 -0.383104 -1.501501 14 1 0 0.520823 -0.372901 1.498053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019886 0.000000 3 C 2.597745 2.711676 0.000000 4 H 3.029765 2.953353 1.096386 0.000000 5 H 2.811799 2.637745 1.099457 1.771599 0.000000 6 H 3.508862 3.761125 1.098248 1.762518 1.764459 7 C 2.540414 3.362324 3.967504 4.130194 4.728846 8 H 3.097263 4.041024 4.102890 4.427468 4.936516 9 H 2.610767 3.408927 4.620366 4.883343 5.206596 10 H 3.415672 4.082530 4.638299 4.570622 5.472576 11 C 1.493604 2.140261 1.507999 2.183525 2.161965 12 C 1.499554 2.145098 2.641926 2.736684 3.347206 13 H 2.184459 2.999196 2.195866 3.063292 2.771007 14 H 2.251460 2.475432 2.835974 2.484720 3.561493 6 7 8 9 10 6 H 0.000000 7 C 4.516451 0.000000 8 H 4.402236 1.096830 0.000000 9 H 5.258505 1.101961 1.763903 0.000000 10 H 5.171620 1.095117 1.771321 1.773000 0.000000 11 C 2.163500 2.654342 2.785293 3.195304 3.513669 12 C 3.397731 1.507909 2.171799 2.159317 2.167522 13 H 2.392178 2.870825 2.599373 3.328854 3.838794 14 H 3.638083 2.188464 2.956145 2.908805 2.348582 11 12 13 14 11 C 0.000000 12 C 1.532663 0.000000 13 H 1.101505 2.277543 0.000000 14 H 2.266394 1.098686 3.181679 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0014025 3.3387454 2.9591472 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1762603601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000016 -0.001306 -0.000216 Rot= 1.000000 0.000484 -0.000003 -0.000058 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.219546652419E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.35D-03 Max=1.37D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.11D-04 Max=2.08D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.63D-05 Max=2.15D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.47D-06 Max=3.15D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.28D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.27D-07 Max=6.10D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.66D-08 Max=6.87D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.11D-09 Max=8.06D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000011294 0.000962847 0.000327824 2 1 0.000005480 0.000053399 0.000039570 3 6 0.000461017 -0.000958437 -0.000193575 4 1 0.000019319 0.000159225 -0.000038797 5 1 -0.000018334 -0.000379675 -0.000207627 6 1 0.000350459 -0.000136345 0.000213935 7 6 -0.000650150 -0.001003558 -0.000174703 8 1 -0.000150316 -0.000123853 0.000069338 9 1 -0.000008499 -0.000195988 -0.000089220 10 1 -0.000078064 -0.000086909 -0.000002951 11 6 0.000050812 0.000838068 -0.000017539 12 6 -0.000008959 0.000676001 0.000071821 13 1 0.000018011 0.000120176 -0.000006449 14 1 -0.000002071 0.000075049 0.000008373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003558 RMS 0.000357268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 76 Maximum DWI gradient std dev = 0.044636741 at pt 73 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 = 0.16910 NET REACTION COORDINATE UP TO THIS POINT = 6.94348 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.035862 1.171903 -0.069857 2 1 0 -0.448631 1.734937 0.629022 3 6 0 -1.972359 -0.468043 0.156013 4 1 0 -1.912433 -0.748053 1.214527 5 1 0 -2.676107 0.372818 0.074509 6 1 0 -2.427269 -1.316866 -0.372491 7 6 0 1.975414 -0.475868 -0.131300 8 1 0 1.888209 -1.138461 -1.001166 9 1 0 2.513580 0.423562 -0.470896 10 1 0 2.605116 -0.978588 0.610433 11 6 0 -0.632290 -0.112742 -0.436230 12 6 0 0.627340 -0.110219 0.435937 13 1 0 -0.538468 -0.371454 -1.503035 14 1 0 0.520280 -0.366974 1.498935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019889 0.000000 3 C 2.602574 2.720038 0.000000 4 H 3.021874 2.941219 1.096562 0.000000 5 H 2.830928 2.669176 1.099523 1.771775 0.000000 6 H 3.514623 3.772471 1.098526 1.762734 1.765435 7 C 2.545739 3.367751 3.958223 4.123190 4.732787 8 H 3.104239 4.046573 4.085646 4.416627 4.926867 9 H 2.619147 3.421143 4.616452 4.878824 5.218515 10 H 3.418840 4.085209 4.628221 4.563587 5.477666 11 C 1.493643 2.140657 1.507573 2.183434 2.161900 12 C 1.499836 2.144667 2.639096 2.731937 3.358082 13 H 2.183072 2.998437 2.194952 3.068347 2.759001 14 H 2.250314 2.472563 2.833179 2.478750 3.576754 6 7 8 9 10 6 H 0.000000 7 C 4.488772 0.000000 8 H 4.364677 1.096951 0.000000 9 H 5.239348 1.101782 1.764141 0.000000 10 H 5.138625 1.095180 1.771092 1.773041 0.000000 11 C 2.162389 2.650465 2.779238 3.191445 3.510838 12 C 3.382335 1.507568 2.170792 2.159901 2.167051 13 H 2.395726 2.865688 2.594019 3.318488 3.836337 14 H 3.618367 2.187908 2.952444 2.911774 2.347349 11 12 13 14 11 C 0.000000 12 C 1.532106 0.000000 13 H 1.101730 2.277491 0.000000 14 H 2.266697 1.098795 3.183205 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8999818 3.3520063 2.9626826 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1801316763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000019 -0.001174 -0.000255 Rot= 1.000000 0.000623 0.000006 -0.000086 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.218199193918E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.36D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.11D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.64D-05 Max=2.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.14D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.30D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.27D-07 Max=6.07D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.82D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.11D-09 Max=7.99D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022466 0.000617191 0.000343582 2 1 0.000006266 0.000028361 0.000039550 3 6 0.000199482 -0.000622588 -0.000154085 4 1 -0.000035473 0.000217027 -0.000116299 5 1 0.000056086 -0.000403591 -0.000203155 6 1 0.000338586 -0.000009032 0.000277940 7 6 -0.000424831 -0.000647815 -0.000170688 8 1 -0.000097099 -0.000090469 0.000068123 9 1 -0.000027055 -0.000138022 -0.000081342 10 1 -0.000037189 -0.000031359 -0.000001582 11 6 -0.000007371 0.000581728 -0.000019692 12 6 -0.000000796 0.000374986 0.000019530 13 1 0.000008272 0.000090189 -0.000003203 14 1 -0.000001344 0.000033396 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647815 RMS 0.000248024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 12 Maximum DWI gradient std dev = 0.086447820 at pt 18 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 = 0.16871 NET REACTION COORDINATE UP TO THIS POINT = 7.11219 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036127 1.176839 -0.066262 2 1 0 -0.447873 1.737704 0.634700 3 6 0 -1.968955 -0.473374 0.154446 4 1 0 -1.913373 -0.720268 1.221649 5 1 0 -2.689947 0.349246 0.041315 6 1 0 -2.399189 -1.348105 -0.352695 7 6 0 1.971468 -0.481989 -0.133104 8 1 0 1.877672 -1.153287 -0.995693 9 1 0 2.511647 0.411744 -0.483950 10 1 0 2.602475 -0.979944 0.610828 11 6 0 -0.631733 -0.106859 -0.436474 12 6 0 0.627066 -0.107143 0.436139 13 1 0 -0.537559 -0.360477 -1.504655 14 1 0 0.519816 -0.364610 1.499035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019888 0.000000 3 C 2.606198 2.726389 0.000000 4 H 3.009698 2.921271 1.096800 0.000000 5 H 2.850958 2.703112 1.099696 1.772038 0.000000 6 H 3.519680 3.782168 1.098839 1.763166 1.766575 7 C 2.549848 3.371909 3.950910 4.121180 4.738161 8 H 3.112012 4.052674 4.072056 4.413178 4.918957 9 H 2.624506 3.430496 4.611591 4.875584 5.228421 10 H 3.419987 4.085438 4.621999 4.564364 5.486422 11 C 1.493645 2.140941 1.507210 2.183631 2.161610 12 C 1.500075 2.144383 2.636816 2.728879 3.371461 13 H 2.182071 2.997873 2.194141 3.074906 2.743447 14 H 2.249483 2.470470 2.830854 2.474641 3.596821 6 7 8 9 10 6 H 0.000000 7 C 4.461056 0.000000 8 H 4.329312 1.097041 0.000000 9 H 5.218295 1.101655 1.764405 0.000000 10 H 5.106913 1.095246 1.770959 1.773016 0.000000 11 C 2.161391 2.647530 2.775762 3.186227 3.509875 12 C 3.364590 1.507304 2.169925 2.160429 2.166689 13 H 2.401684 2.862016 2.592476 3.306935 3.836512 14 H 3.593989 2.187452 2.947787 2.915878 2.346277 11 12 13 14 11 C 0.000000 12 C 1.531675 0.000000 13 H 1.101908 2.277545 0.000000 14 H 2.266869 1.098881 3.184370 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8222553 3.3625185 2.9655257 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1831846314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000027 -0.000935 -0.000306 Rot= 1.000000 0.000786 0.000016 -0.000119 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217141905264E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.36D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.64D-05 Max=2.13D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.13D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.32D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.28D-07 Max=6.05D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.78D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=7.93D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000032116 0.000356214 0.000358670 2 1 0.000006155 0.000008737 0.000039095 3 6 -0.000040203 -0.000379114 -0.000103428 4 1 -0.000085908 0.000267228 -0.000245431 5 1 0.000149470 -0.000465719 -0.000182382 6 1 0.000336225 0.000136439 0.000352050 7 6 -0.000246635 -0.000383081 -0.000173716 8 1 -0.000055282 -0.000067238 0.000071079 9 1 -0.000042369 -0.000096103 -0.000078613 10 1 -0.000006998 0.000015993 -0.000006568 11 6 -0.000045797 0.000385884 -0.000016241 12 6 -0.000002484 0.000151456 -0.000010057 13 1 0.000003411 0.000066748 -0.000000751 14 1 -0.000001701 0.000002557 -0.000003707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465719 RMS 0.000190746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 12 Maximum DWI gradient std dev = 0.156897621 at pt 71 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 = 0.16837 NET REACTION COORDINATE UP TO THIS POINT = 7.28055 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036518 1.180086 -0.061963 2 1 0 -0.447060 1.738496 0.641237 3 6 0 -1.966765 -0.476572 0.152762 4 1 0 -1.918650 -0.684285 1.228842 5 1 0 -2.703566 0.326092 0.002600 6 1 0 -2.371421 -1.378288 -0.327965 7 6 0 1.968772 -0.486080 -0.135209 8 1 0 1.870659 -1.167921 -0.989080 9 1 0 2.507026 0.403475 -0.499219 10 1 0 2.603688 -0.975061 0.611452 11 6 0 -0.631417 -0.102210 -0.436752 12 6 0 0.626872 -0.106079 0.436069 13 1 0 -0.537296 -0.350918 -1.506218 14 1 0 0.519446 -0.365928 1.498421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019882 0.000000 3 C 2.608403 2.730318 0.000000 4 H 2.994118 2.894948 1.097000 0.000000 5 H 2.870807 2.737619 1.099861 1.772182 0.000000 6 H 3.523380 3.789045 1.099062 1.763602 1.767627 7 C 2.552465 3.374589 3.946070 4.124557 4.744403 8 H 3.120377 4.059189 4.062953 4.417233 4.913149 9 H 2.626352 3.436502 4.605906 4.874015 5.235272 10 H 3.418846 4.083056 4.620382 4.573540 5.498241 11 C 1.493616 2.141085 1.506926 2.184030 2.161081 12 C 1.500257 2.144267 2.635239 2.728094 3.386220 13 H 2.181538 2.997558 2.193487 3.082179 2.725362 14 H 2.249038 2.469311 2.829184 2.473527 3.619969 6 7 8 9 10 6 H 0.000000 7 C 4.435140 0.000000 8 H 4.298438 1.097100 0.000000 9 H 5.196466 1.101602 1.764713 0.000000 10 H 5.079056 1.095320 1.770941 1.772934 0.000000 11 C 2.160515 2.645613 2.775102 3.179535 3.510913 12 C 3.345449 1.507135 2.169232 2.160876 2.166493 13 H 2.409935 2.859775 2.594836 3.294093 3.839253 14 H 3.566185 2.187174 2.942216 2.921133 2.345597 11 12 13 14 11 C 0.000000 12 C 1.531380 0.000000 13 H 1.102030 2.277655 0.000000 14 H 2.266920 1.098933 3.185088 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7726074 3.3695343 2.9675302 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1857327539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000036 -0.000643 -0.000349 Rot= 1.000000 0.000912 0.000024 -0.000148 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.216230265365E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.10D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.65D-05 Max=2.12D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.13D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.33D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.28D-07 Max=6.03D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=7.88D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000039954 0.000193386 0.000369593 2 1 0.000005782 -0.000003696 0.000038490 3 6 -0.000203357 -0.000231576 -0.000054693 4 1 -0.000116798 0.000290979 -0.000370262 5 1 0.000225067 -0.000516392 -0.000149493 6 1 0.000322462 0.000248597 0.000397844 7 6 -0.000127126 -0.000221145 -0.000177194 8 1 -0.000026285 -0.000053144 0.000080612 9 1 -0.000057059 -0.000078265 -0.000079111 10 1 0.000005824 0.000056159 -0.000019172 11 6 -0.000063152 0.000264592 -0.000007381 12 6 -0.000005321 0.000014808 -0.000021686 13 1 0.000002156 0.000051665 0.000000293 14 1 -0.000002148 -0.000015971 -0.000007841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516392 RMS 0.000181112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000497 at pt 23 Maximum DWI gradient std dev = 0.223225268 at pt 70 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 = 0.16865 NET REACTION COORDINATE UP TO THIS POINT = 7.44921 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037008 1.182023 -0.057269 2 1 0 -0.446250 1.737855 0.648177 3 6 0 -1.965545 -0.478148 0.150998 4 1 0 -1.927103 -0.644231 1.234746 5 1 0 -2.716082 0.303414 -0.037937 6 1 0 -2.345168 -1.405635 -0.300417 7 6 0 1.967043 -0.488596 -0.137491 8 1 0 1.866438 -1.182749 -0.981143 9 1 0 2.500155 0.397769 -0.516564 10 1 0 2.607999 -0.964891 0.612315 11 6 0 -0.631251 -0.098583 -0.437037 12 6 0 0.626731 -0.106474 0.435862 13 1 0 -0.537366 -0.342715 -1.507657 14 1 0 0.519138 -0.369826 1.497353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019873 0.000000 3 C 2.609551 2.732419 0.000000 4 H 2.976951 2.865540 1.097074 0.000000 5 H 2.889953 2.771373 1.099928 1.772073 0.000000 6 H 3.525600 3.793053 1.099146 1.763871 1.768424 7 C 2.553907 3.376143 3.943169 4.131783 4.750669 8 H 3.129297 4.066096 4.057376 4.426185 4.908952 9 H 2.625471 3.440022 4.599493 4.873752 5.238999 10 H 3.415783 4.078548 4.622448 4.588833 5.511557 11 C 1.493567 2.141125 1.506716 2.184450 2.160417 12 C 1.500392 2.144275 2.634233 2.729371 3.401014 13 H 2.181366 2.997448 2.192983 3.089184 2.706357 14 H 2.248895 2.468884 2.828083 2.475551 3.643763 6 7 8 9 10 6 H 0.000000 7 C 4.411652 0.000000 8 H 4.272083 1.097140 0.000000 9 H 5.174567 1.101611 1.765068 0.000000 10 H 5.055808 1.095395 1.771012 1.772805 0.000000 11 C 2.159760 2.644423 2.776674 3.171497 3.513455 12 C 3.325976 1.507046 2.168673 2.161271 2.166434 13 H 2.419789 2.858444 2.600221 3.279804 3.843788 14 H 3.536824 2.187065 2.935813 2.927369 2.345364 11 12 13 14 11 C 0.000000 12 C 1.531187 0.000000 13 H 1.102109 2.277762 0.000000 14 H 2.266898 1.098951 3.185439 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7444104 3.3737949 2.9688840 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1882270813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000043 -0.000418 -0.000375 Rot= 1.000000 0.000980 0.000024 -0.000164 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.215375563638E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.10D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.65D-05 Max=2.12D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.13D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.32D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.28D-07 Max=6.02D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.72D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=7.83D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000045588 0.000105703 0.000374844 2 1 0.000005520 -0.000010129 0.000037893 3 6 -0.000275922 -0.000150284 -0.000028047 4 1 -0.000125984 0.000283759 -0.000434824 5 1 0.000259330 -0.000522001 -0.000116173 6 1 0.000293192 0.000301609 0.000399511 7 6 -0.000055980 -0.000135810 -0.000178852 8 1 -0.000007427 -0.000043638 0.000097413 9 1 -0.000073041 -0.000081326 -0.000080510 10 1 0.000005266 0.000090408 -0.000035906 11 6 -0.000066470 0.000200913 -0.000000088 12 6 -0.000004092 -0.000057181 -0.000024789 13 1 0.000002260 0.000043367 0.000000516 14 1 -0.000002240 -0.000025390 -0.000010987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522001 RMS 0.000180894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000549 at pt 11 Maximum DWI gradient std dev = 0.255638076 at pt 34 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 = 0.16905 NET REACTION COORDINATE UP TO THIS POINT = 7.61826 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037574 1.183206 -0.052351 2 1 0 -0.445436 1.736410 0.655310 3 6 0 -1.964890 -0.478806 0.149149 4 1 0 -1.937416 -0.603187 1.238785 5 1 0 -2.727280 0.280800 -0.077998 6 1 0 -2.320494 -1.429884 -0.271717 7 6 0 1.965853 -0.490208 -0.139862 8 1 0 1.863943 -1.198602 -0.971480 9 1 0 2.491404 0.393172 -0.536207 10 1 0 2.614474 -0.950450 0.613483 11 6 0 -0.631150 -0.095535 -0.437325 12 6 0 0.626612 -0.107687 0.435610 13 1 0 -0.537520 -0.335329 -1.509002 14 1 0 0.518840 -0.375181 1.496041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019861 0.000000 3 C 2.610124 2.733518 0.000000 4 H 2.959529 2.835517 1.097055 0.000000 5 H 2.908506 2.804167 1.099926 1.771789 0.000000 6 H 3.526591 3.794817 1.099150 1.764028 1.769023 7 C 2.554650 3.377046 3.941370 4.141127 4.756446 8 H 3.139018 4.073570 4.053872 4.437355 4.905738 9 H 2.622891 3.442242 4.592234 4.874195 5.239966 10 H 3.411193 4.072348 4.626946 4.607743 5.525257 11 C 1.493511 2.141112 1.506556 2.184807 2.159746 12 C 1.500492 2.144353 2.633566 2.732187 3.415158 13 H 2.181401 2.997470 2.192587 3.095446 2.687459 14 H 2.248934 2.468901 2.827325 2.480193 3.666770 6 7 8 9 10 6 H 0.000000 7 C 4.390119 0.000000 8 H 4.248844 1.097177 0.000000 9 H 5.152461 1.101660 1.765479 0.000000 10 H 5.036601 1.095472 1.771154 1.772640 0.000000 11 C 2.159119 2.643611 2.779851 3.162113 3.516981 12 C 3.306652 1.507003 2.168176 2.161652 2.166445 13 H 2.430621 2.857518 2.607910 3.263652 3.849465 14 H 3.507019 2.187065 2.928478 2.934520 2.345534 11 12 13 14 11 C 0.000000 12 C 1.531055 0.000000 13 H 1.102161 2.277836 0.000000 14 H 2.266844 1.098945 3.185555 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7283162 3.3764864 2.9698765 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1907658629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000049 -0.000291 -0.000391 Rot= 0.999999 0.001016 0.000020 -0.000174 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.214551910180E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.12D-04 Max=2.10D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.65D-05 Max=2.12D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.12D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.32D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.28D-07 Max=6.00D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.70D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=7.78D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000049431 0.000061788 0.000375105 2 1 0.000005393 -0.000013075 0.000037185 3 6 -0.000293562 -0.000107208 -0.000021733 4 1 -0.000123142 0.000257578 -0.000449867 5 1 0.000266185 -0.000498122 -0.000085910 6 1 0.000259454 0.000317989 0.000375157 7 6 -0.000012210 -0.000095564 -0.000180277 8 1 0.000005968 -0.000033968 0.000122072 9 1 -0.000090921 -0.000098955 -0.000081137 10 1 -0.000002917 0.000121171 -0.000055815 11 6 -0.000063459 0.000170213 0.000002680 12 6 -0.000000663 -0.000091386 -0.000025170 13 1 0.000002733 0.000039142 0.000000612 14 1 -0.000002289 -0.000029604 -0.000012903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498122 RMS 0.000176677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000523 at pt 11 Maximum DWI gradient std dev = 0.267299658 at pt 34 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 = 0.16920 NET REACTION COORDINATE UP TO THIS POINT = 7.78746 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.038202 1.184013 -0.047274 2 1 0 -0.444604 1.734555 0.662578 3 6 0 -1.964518 -0.479018 0.147200 4 1 0 -1.948710 -0.562978 1.240856 5 1 0 -2.737165 0.258055 -0.116394 6 1 0 -2.297236 -1.451190 -0.242976 7 6 0 1.964906 -0.491375 -0.142272 8 1 0 1.862501 -1.216290 -0.959529 9 1 0 2.480833 0.388571 -0.558623 10 1 0 2.622610 -0.932054 0.615018 11 6 0 -0.631068 -0.092742 -0.437629 12 6 0 0.626489 -0.109313 0.435356 13 1 0 -0.537626 -0.328300 -1.510300 14 1 0 0.518503 -0.381320 1.494596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019848 0.000000 3 C 2.610437 2.734166 0.000000 4 H 2.942630 2.806314 1.096988 0.000000 5 H 2.926574 2.835962 1.099882 1.771406 0.000000 6 H 3.526594 3.794897 1.099116 1.764128 1.769486 7 C 2.555022 3.377616 3.940092 4.151453 4.761490 8 H 3.149878 4.081845 4.051481 4.449027 4.903213 9 H 2.619284 3.444008 4.583889 4.874876 5.238330 10 H 3.405221 4.064587 4.633124 4.628699 5.538818 11 C 1.493453 2.141084 1.506428 2.185089 2.159142 12 C 1.500569 2.144463 2.633066 2.736109 3.428346 13 H 2.181539 2.997570 2.192268 3.100820 2.669224 14 H 2.249071 2.469162 2.826732 2.486870 3.688287 6 7 8 9 10 6 H 0.000000 7 C 4.370039 0.000000 8 H 4.227533 1.097223 0.000000 9 H 5.129746 1.101741 1.765967 0.000000 10 H 5.021009 1.095563 1.771371 1.772451 0.000000 11 C 2.158561 2.642958 2.784354 3.151226 3.521211 12 C 3.287695 1.506979 2.167678 2.162053 2.166490 13 H 2.441970 2.856705 2.617725 3.245102 3.855980 14 H 3.477379 2.187129 2.919972 2.942648 2.346110 11 12 13 14 11 C 0.000000 12 C 1.530957 0.000000 13 H 1.102198 2.277871 0.000000 14 H 2.266779 1.098926 3.185533 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7180262 3.3784341 2.9707092 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1933664503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000054 -0.000231 -0.000403 Rot= 0.999999 0.001044 0.000013 -0.000180 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.213757356440E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.10D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.65D-05 Max=2.12D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.12D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.31D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.28D-07 Max=5.99D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.68D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=7.73D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000051952 0.000040627 0.000371927 2 1 0.000005303 -0.000014306 0.000036327 3 6 -0.000283331 -0.000083848 -0.000027305 4 1 -0.000114501 0.000222826 -0.000435343 5 1 0.000258014 -0.000458875 -0.000059546 6 1 0.000225826 0.000314074 0.000338229 7 6 0.000021246 -0.000080223 -0.000183155 8 1 0.000017958 -0.000019532 0.000156102 9 1 -0.000111978 -0.000129459 -0.000078825 10 1 -0.000017879 0.000151976 -0.000081980 11 6 -0.000057272 0.000156423 0.000001892 12 6 0.000003804 -0.000105668 -0.000025119 13 1 0.000003287 0.000037063 0.000000738 14 1 -0.000002429 -0.000031079 -0.000013942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458875 RMS 0.000169211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000529 at pt 37 Maximum DWI gradient std dev = 0.273972636 at pt 36 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 = 0.16921 NET REACTION COORDINATE UP TO THIS POINT = 7.95667 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.038883 1.184649 -0.042068 2 1 0 -0.443752 1.732497 0.669961 3 6 0 -1.964273 -0.479038 0.145135 4 1 0 -1.960384 -0.524867 1.241062 5 1 0 -2.745743 0.235379 -0.152326 6 1 0 -2.275420 -1.469655 -0.215121 7 6 0 1.964046 -0.492346 -0.144687 8 1 0 1.861838 -1.236381 -0.944691 9 1 0 2.468332 0.383177 -0.584267 10 1 0 2.632184 -0.909569 0.616908 11 6 0 -0.630977 -0.090027 -0.437962 12 6 0 0.626351 -0.111132 0.435120 13 1 0 -0.537618 -0.321360 -1.511586 14 1 0 0.518097 -0.387888 1.493074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019833 0.000000 3 C 2.610658 2.734651 0.000000 4 H 2.926762 2.778853 1.096891 0.000000 5 H 2.944047 2.866476 1.099804 1.770958 0.000000 6 H 3.525802 3.793700 1.099054 1.764183 1.769827 7 C 2.555209 3.378027 3.939018 4.162031 4.765684 8 H 3.162164 4.091098 4.049743 4.460174 4.901400 9 H 2.615064 3.445865 4.574214 4.875438 5.234022 10 H 3.397824 4.055208 4.640619 4.650725 5.552001 11 C 1.493400 2.141061 1.506324 2.185299 2.158636 12 C 1.500625 2.144583 2.632637 2.740787 3.440374 13 H 2.181720 2.997714 2.192015 3.105277 2.652048 14 H 2.249262 2.469555 2.826200 2.495023 3.707891 6 7 8 9 10 6 H 0.000000 7 C 4.351226 0.000000 8 H 4.207564 1.097288 0.000000 9 H 5.106118 1.101851 1.766553 0.000000 10 H 5.009046 1.095678 1.771674 1.772248 0.000000 11 C 2.158061 2.642350 2.790167 3.138637 3.525992 12 C 3.269354 1.506960 2.167139 2.162495 2.166545 13 H 2.453438 2.855866 2.629834 3.223667 3.863175 14 H 3.448462 2.187222 2.910031 2.951831 2.347164 11 12 13 14 11 C 0.000000 12 C 1.530879 0.000000 13 H 1.102224 2.277868 0.000000 14 H 2.266715 1.098900 3.185427 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7101399 3.3800902 2.9714908 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1960618215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000058 -0.000208 -0.000411 Rot= 0.999999 0.001069 0.000003 -0.000186 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212991833617E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.65D-05 Max=2.12D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.12D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.29D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.28D-07 Max=5.98D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.66D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=7.68D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053370 0.000030745 0.000366954 2 1 0.000005177 -0.000014768 0.000035389 3 6 -0.000256464 -0.000069096 -0.000039951 4 1 -0.000102644 0.000185988 -0.000399642 5 1 0.000238305 -0.000408577 -0.000039240 6 1 0.000192688 0.000293548 0.000294086 7 6 0.000054497 -0.000078816 -0.000188834 8 1 0.000031088 0.000003663 0.000200449 9 1 -0.000137160 -0.000173152 -0.000071155 10 1 -0.000040789 0.000184892 -0.000117719 11 6 -0.000048791 0.000150919 -0.000001079 12 6 0.000009571 -0.000110239 -0.000025637 13 1 0.000003753 0.000036074 0.000000861 14 1 -0.000002602 -0.000031181 -0.000014481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408577 RMS 0.000160513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 37 Maximum DWI gradient std dev = 0.255714600 at pt 68 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 = 0.16918 NET REACTION COORDINATE UP TO THIS POINT = 8.12585 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.039604 1.185214 -0.036770 2 1 0 -0.442887 1.730339 0.677420 3 6 0 -1.964076 -0.478991 0.142956 4 1 0 -1.971944 -0.489881 1.239647 5 1 0 -2.753010 0.213297 -0.185140 6 1 0 -2.255271 -1.485325 -0.189051 7 6 0 1.963199 -0.493244 -0.147074 8 1 0 1.861936 -1.259102 -0.926455 9 1 0 2.453791 0.376392 -0.613362 10 1 0 2.643045 -0.882782 0.619016 11 6 0 -0.630864 -0.087317 -0.438331 12 6 0 0.626192 -0.113022 0.434906 13 1 0 -0.537469 -0.314395 -1.512877 14 1 0 0.517615 -0.394674 1.491506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019817 0.000000 3 C 2.610864 2.735107 0.000000 4 H 2.912303 2.753814 1.096773 0.000000 5 H 2.960629 2.895184 1.099694 1.770464 0.000000 6 H 3.524403 3.791570 1.098968 1.764189 1.770051 7 C 2.555309 3.378367 3.937995 4.172332 4.768990 8 H 3.176022 4.101389 4.048528 4.470161 4.900534 9 H 2.610546 3.448194 4.563031 4.875572 5.226925 10 H 3.388890 4.044106 4.649220 4.673081 5.564662 11 C 1.493356 2.141054 1.506240 2.185444 2.158235 12 C 1.500660 2.144697 2.632234 2.745895 3.451079 13 H 2.181910 2.997881 2.191822 3.108843 2.636279 14 H 2.249482 2.470017 2.825683 2.504076 3.725286 6 7 8 9 10 6 H 0.000000 7 C 4.333759 0.000000 8 H 4.188834 1.097373 0.000000 9 H 5.081466 1.101986 1.767247 0.000000 10 H 5.000953 1.095822 1.772070 1.772030 0.000000 11 C 2.157606 2.641736 2.797391 3.124221 3.531180 12 C 3.251978 1.506936 2.166534 2.162987 2.166593 13 H 2.464636 2.854951 2.644524 3.199055 3.870879 14 H 3.420919 2.187321 2.898443 2.962059 2.348818 11 12 13 14 11 C 0.000000 12 C 1.530815 0.000000 13 H 1.102241 2.277832 0.000000 14 H 2.266659 1.098872 3.185273 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7029997 3.3816746 2.9722708 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.1988642928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000063 -0.000202 -0.000416 Rot= 0.999999 0.001086 -0.000009 -0.000189 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.212251207011E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.36D-03 Max=1.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.65D-05 Max=2.13D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.11D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.28D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.28D-07 Max=5.97D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.70D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=7.63D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053861 0.000026159 0.000361521 2 1 0.000004980 -0.000014928 0.000034483 3 6 -0.000218395 -0.000056940 -0.000057026 4 1 -0.000089132 0.000151574 -0.000347316 5 1 0.000208239 -0.000349763 -0.000027125 6 1 0.000160461 0.000257465 0.000246208 7 6 0.000092095 -0.000085396 -0.000198018 8 1 0.000046467 0.000038152 0.000253884 9 1 -0.000165955 -0.000229122 -0.000056077 10 1 -0.000072355 0.000219464 -0.000164394 11 6 -0.000038500 0.000149209 -0.000005186 12 6 0.000016955 -0.000110796 -0.000027160 13 1 0.000003993 0.000035590 0.000000928 14 1 -0.000002714 -0.000030668 -0.000014721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361521 RMS 0.000153276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 39 Maximum DWI gradient std dev = 0.244491721 at pt 91 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 = 0.16915 NET REACTION COORDINATE UP TO THIS POINT = 8.29501 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.040347 1.185748 -0.031436 2 1 0 -0.442031 1.728134 0.684891 3 6 0 -1.963893 -0.478933 0.140678 4 1 0 -1.982965 -0.458800 1.236973 5 1 0 -2.758993 0.192491 -0.214350 6 1 0 -2.237079 -1.498290 -0.165574 7 6 0 1.962340 -0.494120 -0.149397 8 1 0 1.862919 -1.284268 -0.904533 9 1 0 2.437214 0.367753 -0.645753 10 1 0 2.654978 -0.851670 0.621062 11 6 0 -0.630721 -0.084605 -0.438735 12 6 0 0.626015 -0.114915 0.434716 13 1 0 -0.537178 -0.307401 -1.514173 14 1 0 0.517069 -0.401529 1.489917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019802 0.000000 3 C 2.611085 2.735576 0.000000 4 H 2.899515 2.731657 1.096646 0.000000 5 H 2.975957 2.921498 1.099564 1.769955 0.000000 6 H 3.522601 3.788839 1.098867 1.764157 1.770174 7 C 2.555373 3.378675 3.936964 4.181949 4.771441 8 H 3.191402 4.112618 4.047904 4.478646 4.900943 9 H 2.606045 3.451275 4.550285 4.875020 5.217030 10 H 3.378331 4.031243 4.658720 4.695125 5.576672 11 C 1.493325 2.141065 1.506174 2.185539 2.157932 12 C 1.500676 2.144793 2.631842 2.751117 3.460356 13 H 2.182095 2.998056 2.191682 3.111595 2.622193 14 H 2.249717 2.470507 2.825175 2.513450 3.740317 6 7 8 9 10 6 H 0.000000 7 C 4.317840 0.000000 8 H 4.171553 1.097475 0.000000 9 H 5.055858 1.102134 1.768037 0.000000 10 H 4.996912 1.095990 1.772552 1.771788 0.000000 11 C 2.157199 2.641096 2.806137 3.108008 3.536577 12 C 3.235951 1.506901 2.165850 2.163521 2.166616 13 H 2.475197 2.853957 2.662028 3.171277 3.878829 14 H 3.395418 2.187402 2.885122 2.973186 2.351209 11 12 13 14 11 C 0.000000 12 C 1.530758 0.000000 13 H 1.102250 2.277770 0.000000 14 H 2.266619 1.098848 3.185098 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6959421 3.3832706 2.9730628 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2017488926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000067 -0.000201 -0.000416 Rot= 0.999999 0.001093 -0.000021 -0.000190 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211527065967E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.35D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.66D-05 Max=2.13D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.11D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.27D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.28D-07 Max=5.96D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.76D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=7.58D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053666 0.000023828 0.000356340 2 1 0.000004731 -0.000015000 0.000033694 3 6 -0.000174460 -0.000044919 -0.000076101 4 1 -0.000075404 0.000122431 -0.000285011 5 1 0.000170841 -0.000287136 -0.000023354 6 1 0.000130479 0.000210025 0.000198557 7 6 0.000133941 -0.000096246 -0.000210088 8 1 0.000063778 0.000083594 0.000311743 9 1 -0.000195831 -0.000293083 -0.000032873 10 1 -0.000111297 0.000252631 -0.000219891 11 6 -0.000027355 0.000148875 -0.000009507 12 6 0.000025644 -0.000110357 -0.000029665 13 1 0.000003976 0.000035291 0.000000894 14 1 -0.000002710 -0.000029934 -0.000014738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356340 RMS 0.000150655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 41 Maximum DWI gradient std dev = 0.237491080 at pt 46 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 = 0.16916 NET REACTION COORDINATE UP TO THIS POINT = 8.46416 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.041095 1.186259 -0.026131 2 1 0 -0.441198 1.725908 0.692296 3 6 0 -1.963717 -0.478877 0.138326 4 1 0 -1.993123 -0.432035 1.233454 5 1 0 -2.763787 0.173571 -0.239753 6 1 0 -2.221058 -1.508756 -0.145241 7 6 0 1.961475 -0.494983 -0.151625 8 1 0 1.864967 -1.311304 -0.878937 9 1 0 2.418772 0.356943 -0.680885 10 1 0 2.667653 -0.816540 0.622654 11 6 0 -0.630550 -0.081917 -0.439164 12 6 0 0.625826 -0.116770 0.434543 13 1 0 -0.536764 -0.300435 -1.515461 14 1 0 0.516492 -0.408336 1.488327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019786 0.000000 3 C 2.611321 2.736060 0.000000 4 H 2.888507 2.712571 1.096524 0.000000 5 H 2.989738 2.944976 1.099429 1.769469 0.000000 6 H 3.520601 3.785818 1.098765 1.764109 1.770229 7 C 2.555422 3.378963 3.935920 4.190615 4.773137 8 H 3.208054 4.124539 4.048034 4.485551 4.902935 9 H 2.601887 3.455303 4.536068 4.873602 5.204531 10 H 3.366145 4.016695 4.668852 4.716328 5.587898 11 C 1.493310 2.141094 1.506123 2.185598 2.157716 12 C 1.500671 2.144863 2.631463 2.756183 3.468205 13 H 2.182266 2.998231 2.191586 3.113653 2.609931 14 H 2.249959 2.470998 2.824697 2.522635 3.753012 6 7 8 9 10 6 H 0.000000 7 C 4.303645 0.000000 8 H 4.156067 1.097578 0.000000 9 H 5.029490 1.102276 1.768891 0.000000 10 H 4.996831 1.096173 1.773097 1.771501 0.000000 11 C 2.156844 2.640435 2.816452 3.090210 3.541931 12 C 3.221571 1.506850 2.165089 2.164080 2.166592 13 H 2.484832 2.852910 2.682411 3.140678 3.886668 14 H 3.372483 2.187448 2.870135 2.984929 2.354467 11 12 13 14 11 C 0.000000 12 C 1.530705 0.000000 13 H 1.102252 2.277688 0.000000 14 H 2.266600 1.098829 3.184922 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6888482 3.3848846 2.9738589 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2046599878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000070 -0.000199 -0.000411 Rot= 0.999999 0.001087 -0.000033 -0.000189 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.210809273006E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.66D-05 Max=2.13D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.11D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.26D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=5.96D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.81D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=7.53D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053050 0.000022231 0.000351364 2 1 0.000004470 -0.000015058 0.000033043 3 6 -0.000130994 -0.000032984 -0.000094470 4 1 -0.000062763 0.000099411 -0.000221897 5 1 0.000131573 -0.000227126 -0.000025494 6 1 0.000104320 0.000159175 0.000155132 7 6 0.000176449 -0.000108477 -0.000222954 8 1 0.000081534 0.000136217 0.000366561 9 1 -0.000222776 -0.000357441 -0.000002847 10 1 -0.000153965 0.000279826 -0.000278576 11 6 -0.000016725 0.000148528 -0.000013290 12 6 0.000034671 -0.000110160 -0.000032769 13 1 0.000003741 0.000034990 0.000000755 14 1 -0.000002585 -0.000029131 -0.000014558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366561 RMS 0.000154041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 41 Maximum DWI gradient std dev = 0.242618835 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16919 NET REACTION COORDINATE UP TO THIS POINT = 8.63335 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.041836 1.186741 -0.020910 2 1 0 -0.440396 1.723675 0.699567 3 6 0 -1.963552 -0.478820 0.135933 4 1 0 -2.002246 -0.409554 1.229478 5 1 0 -2.767550 0.156892 -0.261478 6 1 0 -2.207239 -1.517052 -0.128230 7 6 0 1.960618 -0.495825 -0.153741 8 1 0 1.868243 -1.339402 -0.849959 9 1 0 2.398777 0.343800 -0.717939 10 1 0 2.680673 -0.777987 0.623369 11 6 0 -0.630357 -0.079287 -0.439608 12 6 0 0.625632 -0.118571 0.434379 13 1 0 -0.536262 -0.293566 -1.516726 14 1 0 0.515916 -0.415009 1.486752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019771 0.000000 3 C 2.611566 2.736544 0.000000 4 H 2.879219 2.696451 1.096420 0.000000 5 H 3.001851 2.965478 1.099307 1.769039 0.000000 6 H 3.518572 3.782762 1.098677 1.764071 1.770252 7 C 2.555464 3.379228 3.934884 4.198218 4.774224 8 H 3.225598 4.136820 4.049104 4.491032 4.906707 9 H 2.598379 3.460388 4.520589 4.871241 5.189819 10 H 3.352419 4.000648 4.679308 4.736332 5.598221 11 C 1.493311 2.141139 1.506083 2.185636 2.157569 12 C 1.500649 2.144903 2.631107 2.760905 3.474734 13 H 2.182423 2.998401 2.191520 3.115157 2.599463 14 H 2.250200 2.471469 2.824278 2.531276 3.763578 6 7 8 9 10 6 H 0.000000 7 C 4.291222 0.000000 8 H 4.142705 1.097667 0.000000 9 H 5.002591 1.102394 1.769764 0.000000 10 H 5.000279 1.096355 1.773675 1.771152 0.000000 11 C 2.156544 2.639768 2.828300 3.071176 3.546973 12 C 3.208961 1.506783 2.164263 2.164641 2.166504 13 H 2.493392 2.851850 2.705549 3.107853 3.894013 14 H 3.352348 2.187444 2.853683 2.996935 2.358676 11 12 13 14 11 C 0.000000 12 C 1.530655 0.000000 13 H 1.102249 2.277594 0.000000 14 H 2.266608 1.098818 3.184762 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6818472 3.3864857 2.9746401 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2075252267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000071 -0.000194 -0.000400 Rot= 0.999999 0.001068 -0.000043 -0.000185 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.210089636674E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.08D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.66D-05 Max=2.13D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.10D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.06D-06 Max=5.25D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=5.95D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.86D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.48D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000052204 0.000020607 0.000345886 2 1 0.000004237 -0.000015104 0.000032463 3 6 -0.000093604 -0.000022064 -0.000109744 4 1 -0.000052011 0.000081661 -0.000166358 5 1 0.000096151 -0.000175231 -0.000029807 6 1 0.000082893 0.000113235 0.000118602 7 6 0.000215118 -0.000119779 -0.000233990 8 1 0.000097872 0.000190516 0.000411052 9 1 -0.000243052 -0.000414215 0.000031286 10 1 -0.000195799 0.000297107 -0.000333709 11 6 -0.000007886 0.000147309 -0.000016020 12 6 0.000042892 -0.000110351 -0.000035992 13 1 0.000003363 0.000034572 0.000000551 14 1 -0.000002377 -0.000028263 -0.000014219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414215 RMS 0.000161569 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= -0.0000260876 Current lowest Hessian eigenvalue = 0.0000493637 Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000460 at pt 41 Maximum DWI gradient std dev = 0.258072940 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16923 NET REACTION COORDINATE UP TO THIS POINT = 8.80259 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.042562 1.187185 -0.015812 2 1 0 -0.439620 1.721438 0.706670 3 6 0 -1.963409 -0.478752 0.133526 4 1 0 -2.010317 -0.390960 1.225338 5 1 0 -2.770475 0.142508 -0.279920 6 1 0 -2.195469 -1.523569 -0.114366 7 6 0 1.959786 -0.496636 -0.155739 8 1 0 1.872862 -1.367727 -0.818055 9 1 0 2.377595 0.328299 -0.756049 10 1 0 2.693647 -0.736731 0.622833 11 6 0 -0.630151 -0.076738 -0.440053 12 6 0 0.625438 -0.120317 0.434215 13 1 0 -0.535711 -0.286842 -1.517957 14 1 0 0.515373 -0.421503 1.485200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019758 0.000000 3 C 2.611813 2.737017 0.000000 4 H 2.871464 2.682971 1.096340 0.000000 5 H 3.012355 2.983164 1.099208 1.768681 0.000000 6 H 3.516629 3.779838 1.098610 1.764056 1.770269 7 C 2.555500 3.379461 3.933885 4.204790 4.774861 8 H 3.243635 4.149133 4.051266 4.495399 4.912330 9 H 2.595768 3.466567 4.504108 4.867956 5.173378 10 H 3.337300 3.983339 4.689792 4.754982 5.607554 11 C 1.493327 2.141195 1.506049 2.185663 2.157475 12 C 1.500610 2.144911 2.630783 2.765200 3.480129 13 H 2.182567 2.998564 2.191471 3.116243 2.590607 14 H 2.250437 2.471906 2.823944 2.539207 3.772342 6 7 8 9 10 6 H 0.000000 7 C 4.280472 0.000000 8 H 4.131680 1.097733 0.000000 9 H 4.975347 1.102476 1.770623 0.000000 10 H 5.006599 1.096527 1.774262 1.770732 0.000000 11 C 2.156295 2.639114 2.841587 3.051302 3.551472 12 C 3.198058 1.506700 2.163395 2.165187 2.166341 13 H 2.500870 2.850817 2.731190 3.073476 3.900530 14 H 3.334941 2.187385 2.836036 3.008865 2.363878 11 12 13 14 11 C 0.000000 12 C 1.530604 0.000000 13 H 1.102242 2.277493 0.000000 14 H 2.266648 1.098816 3.184629 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6751289 3.3880328 2.9753847 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2102664556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000071 -0.000185 -0.000386 Rot= 0.999999 0.001042 -0.000052 -0.000181 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209364828929E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.08D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.67D-05 Max=2.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.10D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.06D-06 Max=5.24D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=5.94D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.91D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.43D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000051175 0.000018564 0.000338838 2 1 0.000004057 -0.000015117 0.000031828 3 6 -0.000065131 -0.000012876 -0.000120537 4 1 -0.000043295 0.000067641 -0.000122672 5 1 0.000067952 -0.000133834 -0.000033289 6 1 0.000066060 0.000077093 0.000089599 7 6 0.000247214 -0.000128714 -0.000241314 8 1 0.000111455 0.000242185 0.000441115 9 1 -0.000254763 -0.000458469 0.000067031 10 1 -0.000233566 0.000302710 -0.000380654 11 6 -0.000001514 0.000144722 -0.000017517 12 6 0.000049587 -0.000110607 -0.000039007 13 1 0.000002902 0.000033959 0.000000352 14 1 -0.000002132 -0.000027257 -0.000013774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458469 RMS 0.000169962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 41 Maximum DWI gradient std dev = 0.276080023 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16927 NET REACTION COORDINATE UP TO THIS POINT = 8.97186 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.043273 1.187584 -0.010848 2 1 0 -0.438858 1.719196 0.713597 3 6 0 -1.963296 -0.478663 0.131126 4 1 0 -2.017427 -0.375668 1.221217 5 1 0 -2.772754 0.130250 -0.295601 6 1 0 -2.185489 -1.528681 -0.103264 7 6 0 1.958993 -0.497408 -0.157623 8 1 0 1.878886 -1.395579 -0.783706 9 1 0 2.355565 0.310495 -0.794469 10 1 0 2.706254 -0.693445 0.620772 11 6 0 -0.629945 -0.074279 -0.440492 12 6 0 0.625248 -0.122018 0.434038 13 1 0 -0.535151 -0.280283 -1.519146 14 1 0 0.514884 -0.427804 1.483671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019746 0.000000 3 C 2.612060 2.737475 0.000000 4 H 2.865001 2.671706 1.096283 0.000000 5 H 3.021432 2.998383 1.099133 1.768391 0.000000 6 H 3.514828 3.777127 1.098565 1.764067 1.770290 7 C 2.555528 3.379652 3.932948 4.210455 4.775188 8 H 3.261827 4.161211 4.054629 4.499021 4.919772 9 H 2.594233 3.473831 4.486877 4.863833 5.155679 10 H 3.320946 3.964994 4.700062 4.772282 5.615848 11 C 1.493357 2.141258 1.506020 2.185684 2.157419 12 C 1.500559 2.144888 2.630496 2.769064 3.484599 13 H 2.182698 2.998722 2.191427 3.117023 2.583112 14 H 2.250663 2.472296 2.823711 2.546409 3.779656 6 7 8 9 10 6 H 0.000000 7 C 4.271207 0.000000 8 H 4.123089 1.097774 0.000000 9 H 4.947879 1.102520 1.771447 0.000000 10 H 5.015077 1.096690 1.774849 1.770250 0.000000 11 C 2.156090 2.638494 2.856197 3.030945 3.555260 12 C 3.188673 1.506604 2.162514 2.165710 2.166099 13 H 2.507356 2.849850 2.759046 3.038160 3.905978 14 H 3.319986 2.187268 2.817461 3.020449 2.370076 11 12 13 14 11 C 0.000000 12 C 1.530553 0.000000 13 H 1.102234 2.277390 0.000000 14 H 2.266719 1.098823 3.184532 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6688593 3.3894875 2.9760726 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2128056234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000069 -0.000173 -0.000371 Rot= 0.999999 0.001013 -0.000058 -0.000176 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.208637294642E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.08D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.67D-05 Max=2.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.10D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.06D-06 Max=5.24D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=5.94D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.95D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.39D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000049912 0.000015921 0.000329127 2 1 0.000003928 -0.000015065 0.000030995 3 6 -0.000045465 -0.000005512 -0.000126519 4 1 -0.000036310 0.000056044 -0.000090736 5 1 0.000047390 -0.000102299 -0.000034637 6 1 0.000052978 0.000051363 0.000067220 7 6 0.000272615 -0.000134811 -0.000244318 8 1 0.000121760 0.000289631 0.000456318 9 1 -0.000258000 -0.000489212 0.000103234 10 1 -0.000266337 0.000296912 -0.000418074 11 6 0.000002389 0.000140504 -0.000017855 12 6 0.000054648 -0.000110529 -0.000041701 13 1 0.000002385 0.000033083 0.000000217 14 1 -0.000001892 -0.000026031 -0.000013272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489212 RMS 0.000176976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000602 at pt 41 Maximum DWI gradient std dev = 0.293316181 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16930 NET REACTION COORDINATE UP TO THIS POINT = 9.14116 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.043973 1.187933 -0.006018 2 1 0 -0.438092 1.716941 0.720361 3 6 0 -1.963223 -0.478545 0.128744 4 1 0 -2.023711 -0.363078 1.217210 5 1 0 -2.774547 0.119851 -0.309031 6 1 0 -2.177015 -1.532705 -0.094473 7 6 0 1.958251 -0.498135 -0.159405 8 1 0 1.886346 -1.422429 -0.747330 9 1 0 2.332970 0.290479 -0.832637 10 1 0 2.718252 -0.648676 0.617002 11 6 0 -0.629750 -0.071909 -0.440916 12 6 0 0.625062 -0.123691 0.433839 13 1 0 -0.534615 -0.273883 -1.520294 14 1 0 0.514459 -0.433922 1.482157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019737 0.000000 3 C 2.612306 2.737918 0.000000 4 H 2.859587 2.662241 1.096243 0.000000 5 H 3.029302 3.011539 1.099078 1.768159 0.000000 6 H 3.513186 3.774653 1.098538 1.764098 1.770316 7 C 2.555545 3.379793 3.932095 4.215368 4.775318 8 H 3.279920 4.172862 4.059262 4.502243 4.928961 9 H 2.593883 3.482151 4.469107 4.858979 5.137120 10 H 3.303492 3.945799 4.709942 4.788322 5.623079 11 C 1.493398 2.141327 1.505993 2.185701 2.157387 12 C 1.500499 2.144835 2.630251 2.772540 3.488339 13 H 2.182820 2.998872 2.191377 3.117578 2.576718 14 H 2.250875 2.472629 2.823584 2.552944 3.785839 6 7 8 9 10 6 H 0.000000 7 C 4.263212 0.000000 8 H 4.116951 1.097792 0.000000 9 H 4.920248 1.102527 1.772231 0.000000 10 H 5.025072 1.096847 1.775434 1.769719 0.000000 11 C 2.155917 2.637928 2.872026 3.010395 3.558226 12 C 3.180576 1.506499 2.161647 2.166205 2.165780 13 H 2.512981 2.848980 2.788850 3.002402 3.910198 14 H 3.307131 2.187095 2.798185 3.031503 2.377250 11 12 13 14 11 C 0.000000 12 C 1.530500 0.000000 13 H 1.102226 2.277288 0.000000 14 H 2.266821 1.098840 3.184475 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6631654 3.3908168 2.9766863 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2150683490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000066 -0.000160 -0.000356 Rot= 0.999999 0.000985 -0.000062 -0.000172 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.207914397412E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.08D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.68D-05 Max=2.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.46D-06 Max=3.09D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.24D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.29D-07 Max=5.93D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.98D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.34D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000048303 0.000012651 0.000315870 2 1 0.000003836 -0.000014909 0.000029839 3 6 -0.000032872 0.000000329 -0.000127970 4 1 -0.000030609 0.000046076 -0.000068120 5 1 0.000033116 -0.000078536 -0.000033843 6 1 0.000042640 0.000034150 0.000050011 7 6 0.000292791 -0.000138247 -0.000243289 8 1 0.000128770 0.000333310 0.000458285 9 1 -0.000253898 -0.000507834 0.000139908 10 1 -0.000294784 0.000280923 -0.000446805 11 6 0.000004218 0.000134545 -0.000017242 12 6 0.000058360 -0.000109826 -0.000044087 13 1 0.000001820 0.000031884 0.000000183 14 1 -0.000001692 -0.000024517 -0.000012739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507834 RMS 0.000181867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000668 at pt 41 Maximum DWI gradient std dev = 0.310271486 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16932 NET REACTION COORDINATE UP TO THIS POINT = 9.31048 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.044664 1.188227 -0.001313 2 1 0 -0.437306 1.714664 0.726984 3 6 0 -1.963197 -0.478391 0.126388 4 1 0 -2.029308 -0.352667 1.213362 5 1 0 -2.775978 0.111041 -0.320646 6 1 0 -2.169796 -1.535880 -0.087585 7 6 0 1.957569 -0.498811 -0.161093 8 1 0 1.895256 -1.447902 -0.709267 9 1 0 2.310026 0.268348 -0.870146 10 1 0 2.729470 -0.602838 0.611411 11 6 0 -0.629575 -0.069620 -0.441324 12 6 0 0.624880 -0.125354 0.433606 13 1 0 -0.534131 -0.267627 -1.521402 14 1 0 0.514098 -0.439876 1.480652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019729 0.000000 3 C 2.612552 2.738348 0.000000 4 H 2.855022 2.654221 1.096216 0.000000 5 H 3.036170 3.022999 1.099037 1.767971 0.000000 6 H 3.511700 3.772411 1.098522 1.764141 1.770345 7 C 2.555549 3.379879 3.931344 4.219677 4.775337 8 H 3.297736 4.183955 4.065209 4.505357 4.939813 9 H 2.594786 3.491488 4.450970 4.853502 5.118021 10 H 3.285046 3.925894 4.719307 4.803218 5.629237 11 C 1.493448 2.141396 1.505967 2.185715 2.157370 12 C 1.500432 2.144755 2.630049 2.775680 3.491505 13 H 2.182931 2.999015 2.191315 3.117967 2.571202 14 H 2.251067 2.472898 2.823562 2.558899 3.791145 6 7 8 9 10 6 H 0.000000 7 C 4.256297 0.000000 8 H 4.113257 1.097793 0.000000 9 H 4.892489 1.102504 1.772972 0.000000 10 H 5.036068 1.097003 1.776016 1.769155 0.000000 11 C 2.155767 2.637433 2.888984 2.989878 3.560303 12 C 3.173553 1.506386 2.160821 2.166677 2.165389 13 H 2.517875 2.848238 2.820379 2.966587 3.913100 14 H 3.296040 2.186872 2.778391 3.041905 2.385374 11 12 13 14 11 C 0.000000 12 C 1.530446 0.000000 13 H 1.102218 2.277192 0.000000 14 H 2.266951 1.098864 3.184459 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6581499 3.3919918 2.9772105 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2169868291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000062 -0.000145 -0.000342 Rot= 1.000000 0.000959 -0.000065 -0.000169 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.207206889155E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.20D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.13D-04 Max=2.07D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.68D-05 Max=2.14D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.45D-06 Max=3.09D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.25D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.29D-07 Max=5.92D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=7.01D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.30D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000046227 0.000008830 0.000298493 2 1 0.000003751 -0.000014606 0.000028269 3 6 -0.000025306 0.000005016 -0.000125361 4 1 -0.000025792 0.000037331 -0.000052047 5 1 0.000023369 -0.000060362 -0.000031424 6 1 0.000034212 0.000022999 0.000036639 7 6 0.000309468 -0.000139458 -0.000238827 8 1 0.000132576 0.000374289 0.000449031 9 1 -0.000243752 -0.000516235 0.000177458 10 1 -0.000320001 0.000256023 -0.000468242 11 6 0.000004486 0.000126795 -0.000015919 12 6 0.000061118 -0.000108258 -0.000046153 13 1 0.000001213 0.000030315 0.000000262 14 1 -0.000001567 -0.000022679 -0.000012179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516235 RMS 0.000184738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000725 at pt 41 Maximum DWI gradient std dev = 0.325525547 at pt 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16933 NET REACTION COORDINATE UP TO THIS POINT = 9.47981 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045352 1.188461 0.003280 2 1 0 -0.436487 1.712357 0.733486 3 6 0 -1.963225 -0.478194 0.124063 4 1 0 -2.034333 -0.344019 1.209690 5 1 0 -2.777141 0.103589 -0.330783 6 1 0 -2.163634 -1.538383 -0.082264 7 6 0 1.956958 -0.499434 -0.162695 8 1 0 1.905622 -1.471724 -0.669785 9 1 0 2.286909 0.244195 -0.906707 10 1 0 2.739785 -0.556242 0.603934 11 6 0 -0.629430 -0.067405 -0.441714 12 6 0 0.624700 -0.127023 0.433331 13 1 0 -0.533722 -0.261496 -1.522474 14 1 0 0.513798 -0.445691 1.479143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019724 0.000000 3 C 2.612797 2.738766 0.000000 4 H 2.851142 2.647370 1.096196 0.000000 5 H 3.042205 3.033062 1.099007 1.767816 0.000000 6 H 3.510358 3.770384 1.098515 1.764191 1.770374 7 C 2.555538 3.379902 3.930714 4.223506 4.775310 8 H 3.315148 4.194403 4.072502 4.508591 4.952253 9 H 2.596977 3.501802 4.432603 4.847501 5.098633 10 H 3.265691 3.905384 4.728072 4.817072 5.634318 11 C 1.493503 2.141466 1.505941 2.185727 2.157361 12 C 1.500362 2.144651 2.629890 2.778539 3.494220 13 H 2.183031 2.999150 2.191237 3.118231 2.566387 14 H 2.251237 2.473098 2.823640 2.564355 3.795764 6 7 8 9 10 6 H 0.000000 7 C 4.250314 0.000000 8 H 4.111991 1.097781 0.000000 9 H 4.864630 1.102454 1.773666 0.000000 10 H 5.047671 1.097162 1.776596 1.768568 0.000000 11 C 2.155635 2.637026 2.906995 2.969570 3.561453 12 C 3.167425 1.506270 2.160057 2.167128 2.164929 13 H 2.522153 2.847649 2.853443 2.931015 3.914631 14 H 3.286429 2.186603 2.758226 3.051581 2.394416 11 12 13 14 11 C 0.000000 12 C 1.530392 0.000000 13 H 1.102213 2.277103 0.000000 14 H 2.267105 1.098896 3.184483 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6539105 3.3929856 2.9776320 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2185017358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000058 -0.000129 -0.000328 Rot= 1.000000 0.000936 -0.000067 -0.000167 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206527437326E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.37D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.07D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.69D-05 Max=2.15D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.45D-06 Max=3.09D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.26D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.29D-07 Max=5.91D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=7.03D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.33D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000043545 0.000004635 0.000276729 2 1 0.000003644 -0.000014138 0.000026238 3 6 -0.000021016 0.000008821 -0.000119181 4 1 -0.000021567 0.000029595 -0.000040288 5 1 0.000016660 -0.000046075 -0.000027932 6 1 0.000027113 0.000015849 0.000026107 7 6 0.000323981 -0.000138863 -0.000231565 8 1 0.000133170 0.000413393 0.000430255 9 1 -0.000228671 -0.000515985 0.000216160 10 1 -0.000342894 0.000223279 -0.000483493 11 6 0.000003703 0.000117276 -0.000014083 12 6 0.000063255 -0.000105625 -0.000047809 13 1 0.000000600 0.000028338 0.000000452 14 1 -0.000001522 -0.000020500 -0.000011591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515985 RMS 0.000185983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000777 at pt 43 Maximum DWI gradient std dev = 0.339382830 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 9.64915 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046040 1.188630 0.007768 2 1 0 -0.435623 1.710012 0.739883 3 6 0 -1.963313 -0.477946 0.121773 4 1 0 -2.038877 -0.336821 1.206203 5 1 0 -2.778105 0.097322 -0.339688 6 1 0 -2.158383 -1.540334 -0.078254 7 6 0 1.956428 -0.499997 -0.164217 8 1 0 1.917445 -1.493696 -0.629102 9 1 0 2.263760 0.218109 -0.942107 10 1 0 2.749103 -0.509125 0.594539 11 6 0 -0.629322 -0.065259 -0.442088 12 6 0 0.624520 -0.128717 0.433006 13 1 0 -0.533407 -0.255473 -1.523515 14 1 0 0.513551 -0.451391 1.477623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019721 0.000000 3 C 2.613039 2.739171 0.000000 4 H 2.847829 2.641477 1.096181 0.000000 5 H 3.047536 3.041951 1.098984 1.767687 0.000000 6 H 3.509149 3.768554 1.098513 1.764243 1.770401 7 C 2.555508 3.379858 3.930222 4.226954 4.775289 8 H 3.332061 4.204140 4.081157 4.512116 4.966215 9 H 2.600472 3.513052 4.414123 4.841061 5.079164 10 H 3.245493 3.884350 4.736174 4.829966 5.638314 11 C 1.493561 2.141533 1.505915 2.185738 2.157356 12 C 1.500290 2.144528 2.629774 2.781156 3.496571 13 H 2.183122 2.999277 2.191141 3.118400 2.562144 14 H 2.251379 2.473227 2.823807 2.569374 3.799829 6 7 8 9 10 6 H 0.000000 7 C 4.245157 0.000000 8 H 4.113147 1.097759 0.000000 9 H 4.836704 1.102380 1.774311 0.000000 10 H 5.059590 1.097328 1.777169 1.767967 0.000000 11 C 2.155515 2.636724 2.925992 2.949617 3.561652 12 C 3.162056 1.506155 2.159374 2.167563 2.164406 13 H 2.525904 2.847237 2.887879 2.895938 3.914762 14 H 3.278076 2.186297 2.737811 3.060483 2.404342 11 12 13 14 11 C 0.000000 12 C 1.530339 0.000000 13 H 1.102210 2.277024 0.000000 14 H 2.267277 1.098934 3.184546 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6505471 3.3937726 2.9779389 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2195633427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000053 -0.000112 -0.000315 Rot= 1.000000 0.000916 -0.000069 -0.000165 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.205889459032E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.07D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.69D-05 Max=2.15D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.45D-06 Max=3.08D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.27D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.29D-07 Max=5.91D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=7.05D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.39D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000040160 0.000000298 0.000250615 2 1 0.000003480 -0.000013473 0.000023726 3 6 -0.000018675 0.000011850 -0.000109894 4 1 -0.000017734 0.000022743 -0.000031305 5 1 0.000011938 -0.000034507 -0.000023802 6 1 0.000020978 0.000011243 0.000017721 7 6 0.000337098 -0.000136898 -0.000222065 8 1 0.000130443 0.000450964 0.000403250 9 1 -0.000209553 -0.000508135 0.000255970 10 1 -0.000363944 0.000183598 -0.000493217 11 6 0.000002338 0.000106058 -0.000011913 12 6 0.000065032 -0.000101694 -0.000048876 13 1 0.000000016 0.000025942 0.000000745 14 1 -0.000001579 -0.000017989 -0.000010957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508135 RMS 0.000186033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000823 at pt 45 Maximum DWI gradient std dev = 0.361659133 at pt 89 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 9.81849 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.046730 1.188729 0.012158 2 1 0 -0.434709 1.707621 0.746185 3 6 0 -1.963468 -0.477640 0.119523 4 1 0 -2.043001 -0.330851 1.202903 5 1 0 -2.778919 0.092121 -0.347532 6 1 0 -2.153945 -1.541815 -0.075376 7 6 0 1.955986 -0.500495 -0.165661 8 1 0 1.930719 -1.513658 -0.587405 9 1 0 2.240704 0.190173 -0.976183 10 1 0 2.757353 -0.461680 0.583215 11 6 0 -0.629258 -0.063179 -0.442446 12 6 0 0.624340 -0.130449 0.432626 13 1 0 -0.533199 -0.249549 -1.524529 14 1 0 0.513344 -0.457000 1.476081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019720 0.000000 3 C 2.613276 2.739558 0.000000 4 H 2.844992 2.636393 1.096169 0.000000 5 H 3.052248 3.049816 1.098967 1.767577 0.000000 6 H 3.508063 3.766904 1.098514 1.764296 1.770426 7 C 2.555456 3.379743 3.929882 4.230089 4.775311 8 H 3.348400 4.213116 4.091182 4.516048 4.981642 9 H 2.605274 3.525200 4.395635 4.834255 5.059786 10 H 3.224505 3.862860 4.743565 4.841955 5.641213 11 C 1.493619 2.141595 1.505890 2.185748 2.157352 12 C 1.500219 2.144389 2.629700 2.783558 3.498621 13 H 2.183201 2.999393 2.191028 3.118494 2.558383 14 H 2.251494 2.473284 2.824053 2.573994 3.803432 6 7 8 9 10 6 H 0.000000 7 C 4.240759 0.000000 8 H 4.116728 1.097727 0.000000 9 H 4.808761 1.102286 1.774903 0.000000 10 H 5.071615 1.097501 1.777732 1.767360 0.000000 11 C 2.155406 2.636540 2.945910 2.930144 3.560887 12 C 3.157354 1.506043 2.158786 2.167989 2.163824 13 H 2.529193 2.847023 2.923537 2.861569 3.913479 14 H 3.270821 2.185961 2.717251 3.068584 2.415120 11 12 13 14 11 C 0.000000 12 C 1.530289 0.000000 13 H 1.102209 2.276958 0.000000 14 H 2.267462 1.098978 3.184643 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6481672 3.3943281 2.9781214 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2201338255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000047 -0.000093 -0.000302 Rot= 1.000000 0.000897 -0.000070 -0.000163 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.205306234706E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.06D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.70D-05 Max=2.16D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.45D-06 Max=3.08D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.29D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.29D-07 Max=5.90D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=7.06D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.44D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000036010 -0.000003872 0.000220448 2 1 0.000003220 -0.000012587 0.000020741 3 6 -0.000017275 0.000014069 -0.000097977 4 1 -0.000014167 0.000016686 -0.000024101 5 1 0.000008505 -0.000024905 -0.000019354 6 1 0.000015598 0.000008207 0.000011014 7 6 0.000349126 -0.000133977 -0.000210858 8 1 0.000124225 0.000486916 0.000369053 9 1 -0.000187172 -0.000493398 0.000296554 10 1 -0.000383305 0.000137829 -0.000497732 11 6 0.000000819 0.000093277 -0.000009541 12 6 0.000066650 -0.000096207 -0.000049115 13 1 -0.000000489 0.000023135 0.000001127 14 1 -0.000001746 -0.000015172 -0.000010259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497732 RMS 0.000185295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000920 at pt 13 Maximum DWI gradient std dev = 0.425329052 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 9.98783 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.047424 1.188751 0.016453 2 1 0 -0.433741 1.705179 0.752397 3 6 0 -1.963694 -0.477267 0.117315 4 1 0 -2.046741 -0.325966 1.199801 5 1 0 -2.779615 0.087924 -0.354416 6 1 0 -2.150267 -1.542873 -0.073515 7 6 0 1.955644 -0.500919 -0.167025 8 1 0 1.945432 -1.531483 -0.544853 9 1 0 2.217853 0.160472 -1.008804 10 1 0 2.764477 -0.414069 0.569967 11 6 0 -0.629240 -0.061164 -0.442792 12 6 0 0.624155 -0.132233 0.432187 13 1 0 -0.533106 -0.243720 -1.525521 14 1 0 0.513166 -0.462536 1.474512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019721 0.000000 3 C 2.613501 2.739920 0.000000 4 H 2.842571 2.632013 1.096158 0.000000 5 H 3.056389 3.056743 1.098953 1.767483 0.000000 6 H 3.507095 3.765427 1.098518 1.764346 1.770447 7 C 2.555377 3.379552 3.929710 4.232955 4.775409 8 H 3.364101 4.221292 4.102573 4.520457 4.998481 9 H 2.611374 3.538206 4.377236 4.827144 5.040652 10 H 3.202778 3.840975 4.750209 4.853068 5.642999 11 C 1.493676 2.141650 1.505865 2.185759 2.157348 12 C 1.500151 2.144240 2.629668 2.785758 3.500409 13 H 2.183271 2.999498 2.190898 3.118530 2.555049 14 H 2.251577 2.473272 2.824364 2.578224 3.806624 6 7 8 9 10 6 H 0.000000 7 C 4.237088 0.000000 8 H 4.122746 1.097689 0.000000 9 H 4.780860 1.102172 1.775437 0.000000 10 H 5.083598 1.097684 1.778278 1.766752 0.000000 11 C 2.155308 2.636486 2.966680 2.911260 3.559148 12 C 3.153261 1.505937 2.158305 2.168411 2.163190 13 H 2.532060 2.847023 2.960270 2.828099 3.910773 14 H 3.264565 2.185603 2.696640 3.075867 2.426716 11 12 13 14 11 C 0.000000 12 C 1.530242 0.000000 13 H 1.102211 2.276906 0.000000 14 H 2.267652 1.099027 3.184770 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6468854 3.3946293 2.9781723 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2201898818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000042 -0.000074 -0.000291 Rot= 1.000000 0.000880 -0.000070 -0.000162 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204790226443E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.06D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.70D-05 Max=2.16D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.45D-06 Max=3.08D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.31D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.29D-07 Max=5.89D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.68D-08 Max=7.07D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.50D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000031065 -0.000007490 0.000186756 2 1 0.000002835 -0.000011462 0.000017321 3 6 -0.000016047 0.000015331 -0.000083946 4 1 -0.000010796 0.000011359 -0.000018060 5 1 0.000005912 -0.000016817 -0.000014825 6 1 0.000010874 0.000006104 0.000005668 7 6 0.000360031 -0.000130521 -0.000198471 8 1 0.000114361 0.000520867 0.000328586 9 1 -0.000162251 -0.000472327 0.000337373 10 1 -0.000400908 0.000086836 -0.000497166 11 6 -0.000000481 0.000079163 -0.000007058 12 6 0.000068282 -0.000088920 -0.000048284 13 1 -0.000000863 0.000019950 0.000001582 14 1 -0.000002013 -0.000012074 -0.000009477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520867 RMS 0.000184140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000957 at pt 13 Maximum DWI gradient std dev = 0.466045441 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 10.15717 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048122 1.188689 0.020651 2 1 0 -0.432721 1.702683 0.758512 3 6 0 -1.963996 -0.476819 0.115155 4 1 0 -2.050101 -0.322102 1.196909 5 1 0 -2.780214 0.084723 -0.360379 6 1 0 -2.147336 -1.543531 -0.072632 7 6 0 1.955409 -0.501262 -0.168309 8 1 0 1.961561 -1.547066 -0.501592 9 1 0 2.195309 0.129085 -1.039862 10 1 0 2.770428 -0.366435 0.554809 11 6 0 -0.629271 -0.059218 -0.443129 12 6 0 0.623966 -0.134080 0.431687 13 1 0 -0.533133 -0.237992 -1.526492 14 1 0 0.513001 -0.468015 1.472911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019725 0.000000 3 C 2.613707 2.740245 0.000000 4 H 2.840530 2.628282 1.096149 0.000000 5 H 3.059968 3.062749 1.098943 1.767404 0.000000 6 H 3.506246 3.764122 1.098523 1.764392 1.770465 7 C 2.555267 3.379281 3.929718 4.235567 4.775604 8 H 3.379104 4.228631 4.115313 4.525359 5.016683 9 H 2.618752 3.552028 4.359014 4.819774 5.021902 10 H 3.180360 3.818758 4.756075 4.863307 5.643646 11 C 1.493729 2.141697 1.505842 2.185770 2.157341 12 C 1.500088 2.144085 2.629678 2.787750 3.501954 13 H 2.183329 2.999591 2.190756 3.118522 2.552124 14 H 2.251631 2.473194 2.824729 2.582046 3.809428 6 7 8 9 10 6 H 0.000000 7 C 4.234147 0.000000 8 H 4.131229 1.097643 0.000000 9 H 4.753078 1.102042 1.775909 0.000000 10 H 5.095453 1.097877 1.778802 1.766148 0.000000 11 C 2.155220 2.636570 2.988230 2.893061 3.556433 12 C 3.149763 1.505842 2.157939 2.168832 2.162510 13 H 2.534520 2.847247 2.997931 2.795702 3.906639 14 H 3.259269 2.185234 2.676067 3.082323 2.439099 11 12 13 14 11 C 0.000000 12 C 1.530199 0.000000 13 H 1.102215 2.276871 0.000000 14 H 2.267842 1.099078 3.184921 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6468181 3.3946568 2.9780873 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2197247143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000037 -0.000053 -0.000279 Rot= 1.000000 0.000862 -0.000071 -0.000161 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204352545307E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.06D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.71D-05 Max=2.16D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.44D-06 Max=3.08D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.33D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=5.89D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.68D-08 Max=7.08D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.55D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000025335 -0.000010123 0.000150257 2 1 0.000002310 -0.000010092 0.000013536 3 6 -0.000014399 0.000015409 -0.000068356 4 1 -0.000007601 0.000006725 -0.000012824 5 1 0.000003873 -0.000010005 -0.000010410 6 1 0.000006793 0.000004521 0.000001483 7 6 0.000369599 -0.000126963 -0.000185450 8 1 0.000100752 0.000552261 0.000282763 9 1 -0.000135509 -0.000445441 0.000377770 10 1 -0.000416553 0.000031539 -0.000491585 11 6 -0.000001235 0.000064049 -0.000004512 12 6 0.000070048 -0.000079590 -0.000046173 13 1 -0.000001058 0.000016440 0.000002093 14 1 -0.000002354 -0.000008730 -0.000008592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552261 RMS 0.000182906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000982 at pt 15 Maximum DWI gradient std dev = 0.510198119 at pt 64 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16934 NET REACTION COORDINATE UP TO THIS POINT = 10.32652 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048820 1.188537 0.024746 2 1 0 -0.431659 1.700133 0.764515 3 6 0 -1.964377 -0.476288 0.113047 4 1 0 -2.053052 -0.319290 1.194256 5 1 0 -2.780723 0.082587 -0.365385 6 1 0 -2.145190 -1.543781 -0.072771 7 6 0 1.955288 -0.501515 -0.169506 8 1 0 1.979070 -1.560314 -0.457754 9 1 0 2.173166 0.096090 -1.069267 10 1 0 2.775168 -0.318912 0.537764 11 6 0 -0.629351 -0.057351 -0.443457 12 6 0 0.623770 -0.135993 0.431130 13 1 0 -0.533276 -0.232383 -1.527443 14 1 0 0.512839 -0.473441 1.471279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019730 0.000000 3 C 2.613886 2.740519 0.000000 4 H 2.838866 2.625197 1.096140 0.000000 5 H 3.062946 3.067773 1.098935 1.767339 0.000000 6 H 3.505531 3.763006 1.098527 1.764432 1.770479 7 C 2.555119 3.378930 3.929917 4.237905 4.775913 8 H 3.393354 4.235099 4.129371 4.530704 5.036197 9 H 2.627385 3.566626 4.341054 4.812171 5.003663 10 H 3.157303 3.796273 4.761138 4.872647 5.643119 11 C 1.493776 2.141735 1.505822 2.185781 2.157331 12 C 1.500032 2.143929 2.629731 2.789505 3.503254 13 H 2.183378 2.999669 2.190605 3.118480 2.549628 14 H 2.251653 2.473057 2.825137 2.585401 3.811830 6 7 8 9 10 6 H 0.000000 7 C 4.231973 0.000000 8 H 4.142223 1.097591 0.000000 9 H 4.725503 1.101895 1.776315 0.000000 10 H 5.107150 1.098079 1.779300 1.765554 0.000000 11 C 2.155145 2.636796 3.010475 2.875636 3.552739 12 C 3.146891 1.505759 2.157694 2.169258 2.161791 13 H 2.536554 2.847697 3.036365 2.764534 3.901072 14 H 3.254971 2.184863 2.655616 3.087949 2.452236 11 12 13 14 11 C 0.000000 12 C 1.530163 0.000000 13 H 1.102222 2.276852 0.000000 14 H 2.268026 1.099131 3.185090 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6480751 3.3943954 2.9778656 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2187489451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000032 -0.000031 -0.000267 Rot= 1.000000 0.000843 -0.000072 -0.000160 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204002534794E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.06D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.72D-05 Max=2.17D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.44D-06 Max=3.08D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.35D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=5.88D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.68D-08 Max=7.08D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=7.60D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000018895 -0.000011323 0.000111853 2 1 0.000001643 -0.000008486 0.000009482 3 6 -0.000011899 0.000014023 -0.000051785 4 1 -0.000004606 0.000002794 -0.000008225 5 1 0.000002218 -0.000004408 -0.000006289 6 1 0.000003414 0.000003209 -0.000001632 7 6 0.000377548 -0.000123746 -0.000172356 8 1 0.000083398 0.000580481 0.000232529 9 1 -0.000107661 -0.000413308 0.000417058 10 1 -0.000429991 -0.000027072 -0.000481084 11 6 -0.000001216 0.000048376 -0.000001924 12 6 0.000072034 -0.000068041 -0.000042669 13 1 -0.000001043 0.000012687 0.000002634 14 1 -0.000002733 -0.000005186 -0.000007592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580481 RMS 0.000181893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 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 18 Maximum DWI gradient std dev = 0.575870181 at pt 77 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 10.49586 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.049514 1.188290 0.028720 2 1 0 -0.430569 1.697535 0.770374 3 6 0 -1.964839 -0.475667 0.110997 4 1 0 -2.055501 -0.317718 1.191893 5 1 0 -2.781129 0.081699 -0.369275 6 1 0 -2.143944 -1.543574 -0.074122 7 6 0 1.955287 -0.501670 -0.170607 8 1 0 1.997908 -1.571151 -0.413454 9 1 0 2.151513 0.061560 -1.096939 10 1 0 2.778666 -0.271626 0.518860 11 6 0 -0.629475 -0.055577 -0.443779 12 6 0 0.623570 -0.137970 0.430522 13 1 0 -0.533523 -0.226927 -1.528373 14 1 0 0.512668 -0.478800 1.469627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019736 0.000000 3 C 2.614027 2.740724 0.000000 4 H 2.837626 2.622847 1.096132 0.000000 5 H 3.065205 3.071621 1.098930 1.767291 0.000000 6 H 3.504984 3.762129 1.098532 1.764466 1.770490 7 C 2.554930 3.378500 3.930313 4.239890 4.776340 8 H 3.406798 4.240668 4.144695 4.536337 5.056981 9 H 2.637239 3.581958 4.323433 4.804328 4.986066 10 H 3.133667 3.773599 4.765378 4.881011 5.641360 11 C 1.493816 2.141760 1.505805 2.185793 2.157316 12 C 1.499984 2.143779 2.629828 2.790953 3.504270 13 H 2.183417 2.999732 2.190449 3.118414 2.547644 14 H 2.251647 2.472870 2.825584 2.588160 3.813767 6 7 8 9 10 6 H 0.000000 7 C 4.230669 0.000000 8 H 4.155820 1.097534 0.000000 9 H 4.698250 1.101736 1.776652 0.000000 10 H 5.118747 1.098289 1.779764 1.764976 0.000000 11 C 2.155086 2.637160 3.033319 2.859061 3.548067 12 C 3.144761 1.505690 2.157570 2.169690 2.161043 13 H 2.538081 2.848365 3.075406 2.734736 3.894067 14 H 3.251844 2.184500 2.635367 3.092743 2.466095 11 12 13 14 11 C 0.000000 12 C 1.530135 0.000000 13 H 1.102230 2.276850 0.000000 14 H 2.268200 1.099183 3.185272 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6507504 3.3938359 2.9775099 Standard basis: VSTO-6G (5D, 7F) 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2172888291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\IRC.chk" B after Tr= -0.000027 -0.000007 -0.000256 Rot= 1.000000 0.000819 -0.000073 -0.000158 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203747444022E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.87D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.38D-03 Max=1.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.14D-04 Max=2.06D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.72D-05 Max=2.17D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.44D-06 Max=3.07D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.07D-06 Max=5.37D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.29D-07 Max=5.88D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.68D-08 Max=7.08D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=7.65D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000011901 -0.000010689 0.000072613 2 1 0.000000852 -0.000006640 0.000005296 3 6 -0.000008319 0.000010861 -0.000034769 4 1 -0.000001906 -0.000000331 -0.000004323 5 1 0.000000899 -0.000000180 -0.000002647 6 1 0.000000888 0.000002115 -0.000003606 7 6 0.000383585 -0.000121350 -0.000159830 8 1 0.000062430 0.000604994 0.000178891 9 1 -0.000079428 -0.000376567 0.000454629 10 1 -0.000440923 -0.000087921 -0.000465817 11 6 -0.000000372 0.000032729 0.000000648 12 6 0.000074336 -0.000054301 -0.000037785 13 1 -0.000000817 0.000008801 0.000003166 14 1 -0.000003127 -0.000001521 -0.000006467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604994 RMS 0.000181358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 25 Maximum DWI gradient std dev = 0.772547249 at pt 104 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.16935 NET REACTION COORDINATE UP TO THIS POINT = 10.66521 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001215 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.080078 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05971 -10.66521 2 -0.05968 -10.49586 3 -0.05965 -10.32652 4 -0.05960 -10.15717 5 -0.05955 -9.98783 6 -0.05949 -9.81849 7 -0.05943 -9.64915 8 -0.05936 -9.47981 9 -0.05929 -9.31048 10 -0.05922 -9.14116 11 -0.05914 -8.97186 12 -0.05907 -8.80259 13 -0.05900 -8.63335 14 -0.05893 -8.46416 15 -0.05885 -8.29501 16 -0.05878 -8.12585 17 -0.05870 -7.95667 18 -0.05862 -7.78746 19 -0.05854 -7.61826 20 -0.05846 -7.44921 21 -0.05836 -7.28055 22 -0.05826 -7.11219 23 -0.05812 -6.94348 24 -0.05795 -6.77438 25 -0.05772 -6.60511 26 -0.05744 -6.43577 27 -0.05710 -6.26640 28 -0.05669 -6.09702 29 -0.05623 -5.92764 30 -0.05570 -5.75826 31 -0.05510 -5.58888 32 -0.05444 -5.41951 33 -0.05370 -5.25014 34 -0.05289 -5.08077 35 -0.05201 -4.91140 36 -0.05104 -4.74204 37 -0.04999 -4.57268 38 -0.04884 -4.40332 39 -0.04760 -4.23397 40 -0.04626 -4.06463 41 -0.04480 -3.89531 42 -0.04323 -3.72599 43 -0.04152 -3.55667 44 -0.03967 -3.38735 45 -0.03767 -3.21802 46 -0.03552 -3.04868 47 -0.03324 -2.87933 48 -0.03082 -2.70998 49 -0.02830 -2.54061 50 -0.02569 -2.37125 51 -0.02303 -2.20188 52 -0.02034 -2.03250 53 -0.01766 -1.86313 54 -0.01503 -1.69376 55 -0.01249 -1.52438 56 -0.01008 -1.35500 57 -0.00785 -1.18563 58 -0.00584 -1.01625 59 -0.00408 -0.84687 60 -0.00261 -0.67750 61 -0.00146 -0.50813 62 -0.00064 -0.33876 63 -0.00016 -0.16941 64 0.00000 0.00000 65 -0.00015 0.16940 66 -0.00058 0.33876 67 -0.00126 0.50812 68 -0.00216 0.67748 69 -0.00322 0.84684 70 -0.00442 1.01621 71 -0.00572 1.18556 72 -0.00706 1.35492 73 -0.00843 1.52426 74 -0.00979 1.69359 75 -0.01113 1.86290 76 -0.01243 2.03221 77 -0.01369 2.20151 78 -0.01493 2.37082 79 -0.01614 2.54015 80 -0.01733 2.70950 81 -0.01851 2.87886 82 -0.01967 3.04822 83 -0.02083 3.21760 84 -0.02198 3.38698 85 -0.02311 3.55636 86 -0.02424 3.72575 87 -0.02536 3.89513 88 -0.02648 4.06452 89 -0.02758 4.23391 90 -0.02867 4.40330 91 -0.02975 4.57269 92 -0.03082 4.74207 93 -0.03188 4.91146 94 -0.03293 5.08085 95 -0.03396 5.25024 96 -0.03499 5.41963 97 -0.03600 5.58902 98 -0.03699 5.75841 99 -0.03797 5.92780 100 -0.03894 6.09719 101 -0.03989 6.26659 102 -0.04082 6.43598 103 -0.04174 6.60537 104 -0.04264 6.77476 105 -0.04352 6.94415 106 -0.04438 7.11354 107 -0.04522 7.28293 108 -0.04605 7.45232 109 -0.04685 7.62171 110 -0.04763 7.79110 111 -0.04839 7.96049 112 -0.04912 8.12988 113 -0.04983 8.29927 114 -0.05052 8.46867 115 -0.05118 8.63806 116 -0.05182 8.80745 117 -0.05243 8.97684 118 -0.05301 9.14623 119 -0.05356 9.31562 120 -0.05408 9.48501 121 -0.05457 9.65441 122 -0.05503 9.82380 123 -0.05546 9.99319 124 -0.05585 10.16258 125 -0.05621 10.33197 126 -0.05654 10.50136 127 -0.05682 10.67076 128 -0.05707 10.84015 129 -0.05728 11.00954 130 -0.05745 11.17894 131 -0.05758 11.34833 132 -0.05766 11.51771 133 -0.05770 11.68648 -------------------------------------------------------------------------- Total number of points: 132 Total number of gradient calculations: 133 Total number of Hessian calculations: 133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.049514 1.188290 0.028720 2 1 0 -0.430569 1.697535 0.770374 3 6 0 -1.964839 -0.475667 0.110997 4 1 0 -2.055501 -0.317718 1.191893 5 1 0 -2.781129 0.081699 -0.369275 6 1 0 -2.143944 -1.543574 -0.074122 7 6 0 1.955287 -0.501670 -0.170607 8 1 0 1.997908 -1.571151 -0.413454 9 1 0 2.151513 0.061560 -1.096939 10 1 0 2.778666 -0.271626 0.518860 11 6 0 -0.629475 -0.055577 -0.443779 12 6 0 0.623570 -0.137970 0.430522 13 1 0 -0.533523 -0.226927 -1.528373 14 1 0 0.512668 -0.478800 1.469627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019736 0.000000 3 C 2.614027 2.740724 0.000000 4 H 2.837626 2.622847 1.096132 0.000000 5 H 3.065205 3.071621 1.098930 1.767291 0.000000 6 H 3.504984 3.762129 1.098532 1.764466 1.770490 7 C 2.554930 3.378500 3.930313 4.239890 4.776340 8 H 3.406798 4.240668 4.144695 4.536337 5.056981 9 H 2.637239 3.581958 4.323433 4.804328 4.986066 10 H 3.133667 3.773599 4.765378 4.881011 5.641360 11 C 1.493816 2.141760 1.505805 2.185793 2.157316 12 C 1.499984 2.143779 2.629828 2.790953 3.504270 13 H 2.183417 2.999732 2.190449 3.118414 2.547644 14 H 2.251647 2.472870 2.825584 2.588160 3.813767 6 7 8 9 10 6 H 0.000000 7 C 4.230669 0.000000 8 H 4.155820 1.097534 0.000000 9 H 4.698250 1.101736 1.776652 0.000000 10 H 5.118747 1.098289 1.779764 1.764976 0.000000 11 C 2.155086 2.637160 3.033319 2.859061 3.548067 12 C 3.144761 1.505690 2.157570 2.169690 2.161043 13 H 2.538081 2.848365 3.075406 2.734736 3.894067 14 H 3.251844 2.184500 2.635367 3.092743 2.466095 11 12 13 14 11 C 0.000000 12 C 1.530135 0.000000 13 H 1.102230 2.276850 0.000000 14 H 2.268200 1.099183 3.185272 0.000000 Symmetry turned off by external request. Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6507504 3.3938359 2.9775099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19065 -0.96204 -0.94115 -0.79286 -0.73651 Alpha occ. eigenvalues -- -0.61950 -0.57309 -0.53881 -0.52561 -0.49652 Alpha occ. eigenvalues -- -0.49039 -0.46039 -0.43790 -0.41362 -0.35332 Alpha virt. eigenvalues -- 0.09949 0.11223 0.14045 0.14817 0.16587 Alpha virt. eigenvalues -- 0.19481 0.20126 0.20313 0.21501 0.21690 Alpha virt. eigenvalues -- 0.22272 0.23700 0.24207 0.25175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19065 -0.96204 -0.94115 -0.79286 -0.73651 1 1 N 1S 0.61081 -0.02529 -0.39691 -0.33673 -0.13211 2 1PX -0.06422 -0.10856 0.06758 0.07390 0.13679 3 1PY -0.22283 0.03037 -0.04621 -0.30924 -0.04478 4 1PZ 0.07115 -0.00896 -0.09082 -0.22252 0.19826 5 2 H 1S 0.21466 0.02546 -0.19304 -0.32693 -0.01017 6 3 C 1S 0.14819 0.51598 0.41721 -0.22644 0.08781 7 1PX 0.08161 0.02651 0.01250 0.17544 -0.08132 8 1PY 0.03764 0.01472 -0.02540 0.01087 -0.06423 9 1PZ -0.00669 -0.02421 -0.01965 -0.08125 0.15417 10 4 H 1S 0.07032 0.22237 0.17777 -0.15890 0.13493 11 5 H 1S 0.05183 0.23230 0.18275 -0.15287 0.01686 12 6 H 1S 0.04723 0.22599 0.20363 -0.11762 0.06830 13 7 C 1S 0.12499 -0.45985 0.45301 -0.23946 -0.20201 14 1PX -0.07467 0.04022 -0.02421 -0.15045 -0.18259 15 1PY 0.03232 -0.01476 -0.02022 0.01743 0.03553 16 1PZ 0.01349 -0.02924 0.01672 0.00513 0.18409 17 8 H 1S 0.04249 -0.19750 0.21536 -0.12399 -0.14216 18 9 H 1S 0.05774 -0.19383 0.18869 -0.11748 -0.19209 19 10 H 1S 0.04089 -0.20461 0.20087 -0.16934 -0.10070 20 11 C 1S 0.41186 0.23135 0.17626 0.38455 -0.28584 21 1PX 0.12091 -0.22673 -0.10947 0.18069 0.06188 22 1PY 0.11686 -0.03909 -0.16942 -0.07781 -0.09793 23 1PZ 0.12077 0.02111 -0.01216 -0.07170 0.26742 24 12 C 1S 0.40583 -0.26449 0.19432 0.21022 0.44678 25 1PX -0.13458 -0.19046 0.13725 -0.18070 -0.01346 26 1PY 0.13423 0.02040 -0.17112 -0.06817 -0.04898 27 1PZ -0.08270 0.03140 -0.03873 -0.11143 0.29669 28 13 H 1S 0.12328 0.08516 0.10221 0.22552 -0.27165 29 14 H 1S 0.13216 -0.09656 0.09983 0.05695 0.38711 6 7 8 9 10 O O O O O Eigenvalues -- -0.61950 -0.57309 -0.53881 -0.52561 -0.49652 1 1 N 1S -0.07540 -0.14560 -0.02857 -0.04538 -0.07944 2 1PX -0.27945 -0.19626 -0.08535 0.19303 0.05690 3 1PY 0.29716 -0.20764 -0.14756 -0.11843 0.15709 4 1PZ 0.20785 -0.02088 -0.15851 0.15161 0.18766 5 2 H 1S 0.27360 -0.08306 -0.12080 -0.05735 0.13511 6 3 C 1S -0.10783 -0.00643 0.00389 0.00888 0.02041 7 1PX 0.34063 0.23142 -0.20280 0.25507 0.17730 8 1PY 0.08574 0.18542 0.55647 -0.15276 0.35647 9 1PZ -0.16993 0.34398 -0.12184 -0.12504 0.06757 10 4 H 1S -0.16242 0.22831 -0.01387 -0.11489 0.08722 11 5 H 1S -0.13829 -0.15930 0.33984 -0.14759 0.02517 12 6 H 1S -0.12270 -0.19148 -0.33725 0.09280 -0.27409 13 7 C 1S 0.01296 0.05626 -0.00288 0.00592 0.02478 14 1PX 0.07009 0.25552 0.10611 0.38641 -0.33814 15 1PY -0.18419 -0.15727 0.11708 0.46666 0.34692 16 1PZ 0.13193 -0.16178 0.26572 0.09299 -0.33379 17 8 H 1S 0.10699 0.16088 -0.12057 -0.32109 -0.19032 18 9 H 1S -0.11537 0.08729 -0.09817 0.16021 0.29369 19 10 H 1S 0.07134 0.06644 0.18643 0.31930 -0.27150 20 11 C 1S 0.21926 0.03980 0.01324 0.04056 0.02254 21 1PX -0.26405 0.00246 -0.13315 -0.17184 -0.17236 22 1PY -0.15174 0.12354 0.31126 -0.11997 -0.15378 23 1PZ -0.03410 0.44371 -0.05839 0.07018 0.06531 24 12 C 1S 0.01715 -0.12682 0.01469 -0.03429 0.07901 25 1PX -0.03509 -0.31575 0.12992 -0.06288 0.16665 26 1PY -0.27858 -0.01878 0.05316 0.30460 -0.00702 27 1PZ 0.30647 -0.00040 0.17767 0.13003 -0.15482 28 13 H 1S 0.13410 -0.28366 0.00287 -0.02866 -0.02147 29 14 H 1S 0.25716 -0.04193 0.10548 0.00725 -0.07688 11 12 13 14 15 O O O O O Eigenvalues -- -0.49039 -0.46039 -0.43790 -0.41362 -0.35332 1 1 N 1S 0.06698 0.06008 0.00995 -0.20910 -0.31381 2 1PX -0.06422 0.03869 0.49940 -0.22181 -0.35072 3 1PY 0.14537 -0.06167 -0.03069 0.08172 -0.41810 4 1PZ -0.17107 -0.05001 0.32394 0.29215 0.47649 5 2 H 1S 0.02828 -0.06205 -0.00346 0.24118 0.14117 6 3 C 1S -0.00705 0.07213 0.00809 -0.04735 -0.03790 7 1PX 0.15480 0.29184 0.03327 -0.27141 -0.05162 8 1PY -0.04915 -0.00657 0.23853 0.05859 -0.12901 9 1PZ 0.53654 -0.23920 0.12570 -0.04394 0.06764 10 4 H 1S 0.37772 -0.17769 0.13041 -0.03987 0.02933 11 5 H 1S -0.27867 -0.05213 0.03678 0.18205 -0.07987 12 6 H 1S -0.05169 0.03681 -0.20379 -0.03288 0.09118 13 7 C 1S 0.00486 0.05261 -0.02488 0.01478 0.04825 14 1PX -0.05946 -0.26231 0.09697 0.09883 -0.15774 15 1PY 0.16699 -0.10730 -0.32136 0.14768 -0.03408 16 1PZ 0.36235 0.34857 0.10978 0.22249 0.01419 17 8 H 1S -0.18042 0.03861 0.22358 -0.15142 0.05291 18 9 H 1S -0.15800 -0.27335 -0.19561 -0.07405 -0.03191 19 10 H 1S 0.16242 0.02448 0.04448 0.21113 -0.07874 20 11 C 1S 0.06604 -0.00639 0.00041 0.06436 0.00633 21 1PX 0.04400 -0.23304 -0.02256 0.36823 -0.09415 22 1PY 0.03993 0.01939 -0.32693 -0.23288 0.29695 23 1PZ -0.19191 0.34646 -0.16357 0.13533 -0.16510 24 12 C 1S -0.03605 -0.00599 -0.00164 0.04314 -0.01469 25 1PX 0.24343 0.25439 -0.07530 -0.22538 0.20343 26 1PY -0.10672 0.03568 0.33383 -0.20366 0.29188 27 1PZ -0.08207 -0.32140 -0.05524 -0.36426 0.04636 28 13 H 1S 0.17144 -0.30037 0.16305 -0.01481 0.12261 29 14 H 1S -0.05876 -0.29285 -0.11993 -0.21492 -0.09465 16 17 18 19 20 V V V V V Eigenvalues -- 0.09949 0.11223 0.14045 0.14817 0.16587 1 1 N 1S 0.01137 -0.36215 -0.01879 0.00808 -0.00283 2 1PX 0.36645 0.17273 0.08447 0.33225 -0.10164 3 1PY -0.04181 0.48496 -0.12882 0.03964 -0.02403 4 1PZ 0.26481 -0.19286 0.09631 0.21305 -0.08196 5 2 H 1S -0.00868 0.30502 0.10511 -0.04663 0.05160 6 3 C 1S -0.00066 0.00894 0.17752 -0.11680 -0.08789 7 1PX -0.01580 0.03979 0.43874 -0.24280 -0.29724 8 1PY 0.01377 0.03013 0.14315 -0.06318 -0.09581 9 1PZ -0.00586 -0.01180 -0.15525 0.16327 0.06929 10 4 H 1S 0.01212 -0.02769 0.03156 -0.12227 0.00925 11 5 H 1S -0.10395 -0.02587 0.07601 0.03795 -0.09539 12 6 H 1S 0.06947 0.09991 0.06910 0.04132 -0.07717 13 7 C 1S -0.01486 -0.03433 -0.13953 0.00823 -0.18224 14 1PX 0.01795 0.04277 0.32543 0.03114 0.47272 15 1PY -0.01904 -0.00216 -0.10132 -0.01556 -0.11210 16 1PZ -0.01644 -0.01752 -0.13918 0.02972 -0.23154 17 8 H 1S -0.08605 0.08412 -0.05942 -0.02649 -0.03701 18 9 H 1S 0.01498 -0.04898 -0.02449 0.05606 -0.10902 19 10 H 1S 0.08513 0.00118 -0.04625 -0.09311 -0.04781 20 11 C 1S -0.08843 0.15615 -0.14499 0.45557 0.12285 21 1PX -0.31376 0.11482 0.49762 0.10394 -0.35644 22 1PY 0.48505 0.43325 0.13241 0.13376 -0.13853 23 1PZ -0.17203 0.07752 -0.10950 0.41553 0.02363 24 12 C 1S 0.08279 0.20385 0.00112 -0.27502 0.35494 25 1PX -0.29322 -0.07438 0.40780 0.33890 0.36029 26 1PY -0.47755 0.40265 -0.19647 -0.19219 -0.01132 27 1PZ -0.26235 -0.07279 -0.07333 0.24258 -0.29973 28 13 H 1S 0.02076 -0.02857 -0.02936 0.08738 -0.08160 29 14 H 1S 0.00732 0.00694 0.06959 -0.03975 0.04240 21 22 23 24 25 V V V V V Eigenvalues -- 0.19481 0.20126 0.20313 0.21501 0.21690 1 1 N 1S -0.04305 -0.01167 0.02382 0.00570 -0.04107 2 1PX 0.11257 0.00225 -0.03291 0.02424 0.03600 3 1PY -0.07794 -0.05690 -0.03195 -0.05586 -0.07077 4 1PZ 0.00485 -0.00848 0.00243 0.00761 -0.07755 5 2 H 1S 0.13856 0.05578 -0.01933 0.04080 0.15533 6 3 C 1S -0.06011 0.00396 -0.00906 -0.01073 -0.02451 7 1PX -0.11546 0.12777 -0.21166 0.03612 0.01802 8 1PY -0.17990 -0.02057 0.58148 0.01078 0.04008 9 1PZ -0.34674 0.42735 -0.04987 0.10126 0.17323 10 4 H 1S 0.41965 -0.43751 -0.05014 -0.08597 -0.14507 11 5 H 1S -0.11054 0.31076 -0.48806 0.07000 0.08448 12 6 H 1S -0.23047 0.07359 0.54952 0.03971 0.08780 13 7 C 1S 0.04336 0.01168 0.01159 -0.01563 0.06332 14 1PX -0.11979 -0.10891 -0.03747 0.25052 0.01892 15 1PY 0.04966 0.04764 0.03458 0.43741 -0.41071 16 1PZ -0.02049 -0.15661 -0.02520 0.35220 0.28510 17 8 H 1S 0.01588 0.00334 0.02142 0.50964 -0.38130 18 9 H 1S -0.07479 -0.18988 -0.05046 0.04598 0.44410 19 10 H 1S 0.06045 0.17892 0.02745 -0.50513 -0.15743 20 11 C 1S 0.23389 -0.01827 0.02582 0.05015 0.17489 21 1PX 0.05541 -0.06193 0.03843 -0.03046 -0.02464 22 1PY -0.01967 -0.03496 -0.11754 -0.01357 -0.07479 23 1PZ -0.12089 -0.01118 -0.01222 -0.15454 -0.27886 24 12 C 1S -0.33721 -0.24190 -0.11277 -0.02528 0.00388 25 1PX 0.02862 0.00669 0.02511 -0.05482 -0.03648 26 1PY 0.05249 0.09010 0.04020 -0.07597 0.04052 27 1PZ -0.17848 -0.30781 -0.06159 -0.06501 0.01763 28 13 H 1S -0.34188 0.00440 -0.05316 -0.17348 -0.39206 29 14 H 1S 0.42636 0.47625 0.15480 0.04741 -0.01171 26 27 28 29 V V V V Eigenvalues -- 0.22272 0.23700 0.24207 0.25175 1 1 N 1S -0.02153 -0.05435 -0.10158 -0.04132 2 1PX -0.02897 0.09011 0.19219 0.10107 3 1PY 0.00309 -0.15748 -0.36355 -0.13883 4 1PZ -0.03871 -0.12489 -0.32981 -0.14480 5 2 H 1S 0.01773 0.26621 0.56903 0.23646 6 3 C 1S 0.05969 0.57141 -0.26472 -0.00653 7 1PX -0.03930 -0.20175 0.03661 -0.00321 8 1PY -0.02553 -0.05470 0.03418 0.00749 9 1PZ -0.11893 0.05711 -0.01506 0.00152 10 4 H 1S 0.05500 -0.37274 0.14118 -0.00482 11 5 H 1S -0.10375 -0.40478 0.14561 -0.00271 12 6 H 1S -0.08891 -0.38521 0.17088 0.00799 13 7 C 1S 0.05580 -0.08127 -0.20572 0.58907 14 1PX 0.11874 -0.06628 -0.09793 0.15303 15 1PY -0.16481 0.03665 0.03800 0.03587 16 1PZ 0.30549 -0.00296 0.01001 -0.13109 17 8 H 1S -0.13563 0.07840 0.14823 -0.32223 18 9 H 1S 0.28031 0.03562 0.11983 -0.47945 19 10 H 1S -0.28059 0.08528 0.16957 -0.35521 20 11 C 1S -0.27300 -0.03707 -0.11383 -0.04572 21 1PX -0.04379 0.08120 -0.14651 -0.02457 22 1PY 0.03180 -0.01447 -0.12143 -0.03500 23 1PZ 0.33458 -0.03928 0.13180 0.01117 24 12 C 1S -0.13130 -0.03321 -0.03076 -0.03788 25 1PX -0.00999 -0.00086 0.02582 -0.11630 26 1PY 0.10721 -0.06721 -0.13183 -0.04127 27 1PZ -0.28471 0.08814 0.09277 0.12407 28 13 H 1S 0.48720 -0.00796 0.14875 0.04201 29 14 H 1S 0.32437 -0.05314 -0.10024 -0.07123 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.69715 2 1PX 0.18394 1.27253 3 1PY 0.23258 0.07352 1.09921 4 1PZ -0.24656 -0.12133 -0.11610 1.35657 5 2 H 1S 0.41741 -0.43465 0.35307 0.66519 0.78325 6 3 C 1S 0.01837 0.04592 0.01319 -0.02714 -0.02223 7 1PX 0.03565 0.05373 0.03013 -0.02972 -0.03909 8 1PY -0.01261 0.04701 0.03273 0.00166 0.00465 9 1PZ -0.02277 -0.01602 -0.00323 0.00199 0.02244 10 4 H 1S -0.00962 0.01435 0.01199 0.00088 0.01889 11 5 H 1S -0.00666 0.02108 0.01339 0.00550 0.01127 12 6 H 1S 0.02441 -0.06380 -0.05016 -0.01607 -0.00607 13 7 C 1S -0.02165 -0.03117 -0.00922 0.01683 0.03515 14 1PX 0.02326 0.02951 0.01100 -0.02049 -0.05235 15 1PY -0.03273 -0.01939 0.02650 -0.02133 0.03268 16 1PZ -0.00012 -0.01826 -0.00859 0.00621 0.01254 17 8 H 1S 0.03033 0.04086 -0.05273 0.04113 -0.01929 18 9 H 1S -0.01011 -0.00849 0.02776 -0.02715 0.01147 19 10 H 1S 0.00161 -0.00463 0.00522 -0.00975 0.00076 20 11 C 1S 0.09258 -0.26444 -0.26548 -0.13405 0.02389 21 1PX 0.08026 0.00239 -0.12512 -0.08010 0.00623 22 1PY 0.27414 -0.58349 -0.49223 -0.29761 -0.06647 23 1PZ 0.05597 -0.12593 -0.14274 0.03533 -0.00366 24 12 C 1S 0.10492 0.21200 -0.28376 0.16091 0.00676 25 1PX -0.04116 0.03336 0.12495 -0.06003 -0.01649 26 1PY 0.27418 0.43802 -0.57730 0.42698 -0.05728 27 1PZ -0.04614 -0.04604 0.05599 0.07013 -0.01102 28 13 H 1S -0.02736 -0.00095 -0.00573 0.02452 0.06648 29 14 H 1S 0.02924 0.00742 0.03979 -0.06497 -0.02779 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX -0.02794 1.07737 8 1PY -0.00793 -0.03411 1.17549 9 1PZ 0.01131 0.04832 0.01516 1.16206 10 4 H 1S 0.50052 -0.03650 0.13585 0.83548 0.84532 11 5 H 1S 0.49851 -0.60801 0.44200 -0.38584 0.02816 12 6 H 1S 0.49809 -0.11252 -0.82262 -0.15658 0.03070 13 7 C 1S 0.01311 0.02158 0.00560 -0.00470 0.00037 14 1PX -0.02211 -0.03598 -0.00944 0.00797 -0.00303 15 1PY 0.00650 0.01069 0.00178 -0.00260 -0.00040 16 1PZ 0.00631 0.00993 0.00233 -0.00071 0.00077 17 8 H 1S 0.00217 0.00471 0.00074 -0.00028 0.00185 18 9 H 1S 0.00089 0.00339 0.00031 -0.00189 -0.00022 19 10 H 1S -0.00468 -0.01078 -0.00066 0.00198 -0.00179 20 11 C 1S 0.22906 0.43758 0.14439 -0.16251 0.01284 21 1PX -0.37700 -0.52927 -0.20356 0.25487 0.01182 22 1PY -0.10740 -0.18910 0.05631 0.07139 0.00891 23 1PZ 0.18172 0.29216 0.08800 -0.03273 -0.00367 24 12 C 1S -0.00996 -0.02095 0.01082 -0.01608 -0.00978 25 1PX 0.01386 0.03460 -0.00749 0.00005 0.00985 26 1PY 0.01539 0.02604 0.00067 0.00132 0.01192 27 1PZ -0.00569 0.02408 -0.01254 -0.00038 0.01207 28 13 H 1S -0.01778 -0.02884 -0.00766 0.01919 0.06341 29 14 H 1S -0.00792 -0.00526 -0.00589 0.00790 0.01680 11 12 13 14 15 11 5 H 1S 0.83472 12 6 H 1S 0.03055 0.83482 13 7 C 1S -0.00502 0.00326 1.08080 14 1PX 0.01099 -0.00579 0.04070 1.05054 15 1PY -0.00099 0.00169 -0.01240 0.03549 1.15876 16 1PZ -0.00150 0.00081 -0.02050 0.05071 -0.02556 17 8 H 1S -0.00373 0.00037 0.50435 0.00669 -0.82512 18 9 H 1S -0.00049 0.00091 0.49555 0.12463 0.44135 19 10 H 1S 0.00852 -0.00270 0.50133 0.61238 0.18174 20 11 C 1S -0.00146 -0.00760 -0.00465 0.01353 0.01082 21 1PX -0.01496 -0.00732 -0.00953 0.02692 0.00936 22 1PY 0.01380 -0.02867 0.02809 -0.05206 0.00741 23 1PZ -0.00578 -0.00254 0.01029 0.01600 0.01222 24 12 C 1S 0.03940 -0.00728 0.22813 -0.43665 0.12913 25 1PX -0.05420 0.01281 0.37403 -0.52832 0.17840 26 1PY -0.03152 0.00585 -0.08594 0.15743 0.07163 27 1PZ -0.03897 0.01120 -0.18856 0.30862 -0.07841 28 13 H 1S -0.00301 -0.00112 -0.00966 0.00885 -0.00707 29 14 H 1S 0.00021 0.00454 -0.01467 0.02850 -0.00330 16 17 18 19 20 16 1PZ 1.16806 17 8 H 1S -0.17490 0.84744 18 9 H 1S -0.71171 0.02637 0.82829 19 10 H 1S 0.55426 0.02233 0.03134 0.84472 20 11 C 1S 0.01900 -0.01561 -0.00362 0.03968 1.08875 21 1PX 0.00503 -0.02280 -0.00070 0.05308 -0.02615 22 1PY 0.00415 0.01019 0.00753 -0.03900 -0.07200 23 1PZ 0.00726 -0.01755 -0.00136 0.03167 -0.09019 24 12 C 1S 0.18192 -0.00804 0.01799 -0.00704 0.18596 25 1PX 0.28700 -0.00402 -0.00322 0.01444 -0.31414 26 1PY -0.06138 -0.02784 0.01704 0.00755 -0.09940 27 1PZ -0.05075 0.00051 -0.00483 0.01142 -0.23300 28 13 H 1S -0.01071 0.01080 0.00897 0.00042 0.56501 29 14 H 1S -0.02558 0.00893 0.06152 -0.00994 -0.00175 21 22 23 24 25 21 1PX 0.92477 22 1PY -0.08326 0.96801 23 1PZ -0.02166 -0.01984 1.06333 24 12 C 1S 0.31197 -0.14487 0.20776 1.08730 25 1PX -0.39468 0.24936 -0.32591 0.02442 0.95481 26 1PY -0.18545 0.19282 -0.13604 -0.08597 0.06614 27 1PZ -0.36171 0.19878 -0.17406 0.07908 -0.02320 28 13 H 1S 0.07471 -0.11474 -0.78655 0.00785 0.01781 29 14 H 1S -0.02145 0.02535 -0.01986 0.56928 -0.09426 26 27 28 29 26 1PY 0.95832 27 1PZ 0.04114 1.04811 28 13 H 1S 0.04498 0.01731 0.83750 29 14 H 1S -0.22945 0.76112 0.04799 0.86715 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.69715 2 1PX 0.00000 1.27253 3 1PY 0.00000 0.00000 1.09921 4 1PZ 0.00000 0.00000 0.00000 1.35657 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78325 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX 0.00000 1.07737 8 1PY 0.00000 0.00000 1.17549 9 1PZ 0.00000 0.00000 0.00000 1.16206 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84532 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83472 12 6 H 1S 0.00000 0.83482 13 7 C 1S 0.00000 0.00000 1.08080 14 1PX 0.00000 0.00000 0.00000 1.05054 15 1PY 0.00000 0.00000 0.00000 0.00000 1.15876 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.16806 17 8 H 1S 0.00000 0.84744 18 9 H 1S 0.00000 0.00000 0.82829 19 10 H 1S 0.00000 0.00000 0.00000 0.84472 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.08875 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.92477 22 1PY 0.00000 0.96801 23 1PZ 0.00000 0.00000 1.06333 24 12 C 1S 0.00000 0.00000 0.00000 1.08730 25 1PX 0.00000 0.00000 0.00000 0.00000 0.95481 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 0.95832 27 1PZ 0.00000 1.04811 28 13 H 1S 0.00000 0.00000 0.83750 29 14 H 1S 0.00000 0.00000 0.00000 0.86715 Gross orbital populations: 1 1 1 N 1S 1.69715 2 1PX 1.27253 3 1PY 1.09921 4 1PZ 1.35657 5 2 H 1S 0.78325 6 3 C 1S 1.08485 7 1PX 1.07737 8 1PY 1.17549 9 1PZ 1.16206 10 4 H 1S 0.84532 11 5 H 1S 0.83472 12 6 H 1S 0.83482 13 7 C 1S 1.08080 14 1PX 1.05054 15 1PY 1.15876 16 1PZ 1.16806 17 8 H 1S 0.84744 18 9 H 1S 0.82829 19 10 H 1S 0.84472 20 11 C 1S 1.08875 21 1PX 0.92477 22 1PY 0.96801 23 1PZ 1.06333 24 12 C 1S 1.08730 25 1PX 0.95481 26 1PY 0.95832 27 1PZ 1.04811 28 13 H 1S 0.83750 29 14 H 1S 0.86715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.425468 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.499775 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845317 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834716 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834824 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.458154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828287 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844723 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044858 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048534 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 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.837496 0.000000 14 H 0.000000 0.867153 Mulliken charges: 1 1 N -0.425468 2 H 0.216746 3 C -0.499775 4 H 0.154683 5 H 0.165284 6 H 0.165176 7 C -0.458154 8 H 0.152558 9 H 0.171713 10 H 0.155277 11 C -0.044858 12 C -0.048534 13 H 0.162504 14 H 0.132847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.208722 3 C -0.014632 7 C 0.021395 11 C 0.117647 12 C 0.084312 APT charges: 1 1 N -0.425468 2 H 0.216746 3 C -0.499775 4 H 0.154683 5 H 0.165284 6 H 0.165176 7 C -0.458154 8 H 0.152558 9 H 0.171713 10 H 0.155277 11 C -0.044858 12 C -0.048534 13 H 0.162504 14 H 0.132847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.208722 3 C -0.014632 7 C 0.021395 11 C 0.117647 12 C 0.084312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0067 Y= -1.6344 Z= 1.1935 Tot= 2.2603 N-N= 1.182172888291D+02 E-N=-1.988223529429D+02 KE=-1.850676973841D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190648 -1.074788 2 O -0.962044 -0.973947 3 O -0.941150 -0.920668 4 O -0.792855 -0.769451 5 O -0.736507 -0.736486 6 O -0.619504 -0.589278 7 O -0.573086 -0.544110 8 O -0.538813 -0.521295 9 O -0.525607 -0.509014 10 O -0.496516 -0.485131 11 O -0.490388 -0.481013 12 O -0.460394 -0.448432 13 O -0.437899 -0.425415 14 O -0.413624 -0.406444 15 O -0.353317 -0.367913 16 V 0.099488 -0.196402 17 V 0.112235 -0.193064 18 V 0.140446 -0.163623 19 V 0.148167 -0.183776 20 V 0.165870 -0.165734 21 V 0.194807 -0.241645 22 V 0.201256 -0.227116 23 V 0.203131 -0.217318 24 V 0.215013 -0.213744 25 V 0.216901 -0.219991 26 V 0.222716 -0.215144 27 V 0.237000 -0.224366 28 V 0.242068 -0.185107 29 V 0.251753 -0.222021 Total kinetic energy from orbitals=-1.850676973841D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 24.428 -0.828 23.964 3.186 0.910 20.559 This type of calculation cannot be archived. THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 5 minutes 34.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:15:10 2018.