Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4772. 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\reactant\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 C -0.84014 -0.28573 0.45875 C 1.15501 -0.49194 0.19532 H -0.73941 -0.32434 1.53661 H 1.85713 -1.14845 0.69978 N 0.00747 -0.98511 -0.41371 H -0.13336 -1.93186 -0.71981 C 1.63645 0.88747 -0.09834 H 1.78193 1.46182 0.82663 H 2.60129 0.85591 -0.62494 H 0.94007 1.45584 -0.73076 C -1.91153 0.57237 -0.10807 H -2.81378 0.54759 0.51769 H -1.58488 1.62128 -0.17214 H -2.20004 0.26498 -1.12304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840136 -0.285731 0.458753 2 6 0 1.155013 -0.491944 0.195319 3 1 0 -0.739409 -0.324344 1.536608 4 1 0 1.857127 -1.148450 0.699782 5 7 0 0.007467 -0.985107 -0.413710 6 1 0 -0.133363 -1.931859 -0.719810 7 6 0 1.636454 0.887465 -0.098343 8 1 0 1.781926 1.461824 0.826630 9 1 0 2.601291 0.855912 -0.624943 10 1 0 0.940073 1.455838 -0.730760 11 6 0 -1.911533 0.572374 -0.108070 12 1 0 -2.813775 0.547587 0.517687 13 1 0 -1.584883 1.621277 -0.172140 14 1 0 -2.200035 0.264982 -1.123042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023003 0.000000 3 H 1.083240 2.327226 0.000000 4 H 2.842113 1.085563 2.849812 0.000000 5 N 1.403121 1.389600 2.190473 2.165130 0.000000 6 H 2.144359 2.137926 2.835986 2.567298 1.004923 7 C 2.796470 1.490232 3.128302 2.197874 2.501915 8 H 3.172458 2.146808 3.170425 2.614436 3.267204 9 H 3.784332 2.140389 4.150371 2.515183 3.187772 10 H 2.759918 2.167412 3.336265 3.109623 2.632202 11 C 1.485101 3.260141 2.209738 4.220978 2.490326 12 H 2.143162 4.115316 2.470113 4.972628 3.343061 13 H 2.142278 3.479621 2.723984 4.503229 3.063849 14 H 2.157472 3.683390 3.091031 4.667016 2.634187 6 7 8 9 10 6 H 0.000000 7 C 3.386305 0.000000 8 H 4.192481 1.098465 0.000000 9 H 3.906277 1.099642 1.773571 0.000000 10 H 3.553713 1.099066 1.770372 1.769394 0.000000 11 C 3.131660 3.561964 3.912343 4.551168 3.049575 12 H 3.855342 4.505502 4.695928 5.542888 4.058930 13 H 3.877064 3.304684 3.515447 4.279587 2.591299 14 H 3.042998 4.019470 4.592349 4.863130 3.381169 11 12 13 14 11 C 0.000000 12 H 1.098284 0.000000 13 H 1.100456 1.771679 0.000000 14 H 1.099041 1.774411 1.766964 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): 8.9907425 3.5336876 2.8909621 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.587626954378 -0.539953337676 0.866917532640 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 C2 Shell 2 SP 6 bf 5 - 8 2.182658249923 -0.929639432716 0.369099418549 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 H3 Shell 3 S 6 bf 9 - 9 -1.397280510191 -0.612921332845 2.903768293601 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 H4 Shell 4 S 6 bf 10 - 10 3.509461423988 -2.170255977313 1.322396332723 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 N5 Shell 5 SP 6 bf 11 - 14 0.014110585034 -1.861582441589 -0.781798598436 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 H6 Shell 6 S 6 bf 15 - 15 -0.252019546260 -3.650684437350 -1.360243767712 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 16 - 19 3.092449889065 1.677065802521 -0.185841337086 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 20 - 20 3.367352129068 2.762447014479 1.562104313227 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 21 - 21 4.915727581940 1.617439273850 -1.180971118664 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 22 - 22 1.776480514920 2.751135113848 -1.380936268868 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 23 - 26 -3.612273863973 1.081630105584 -0.204222703181 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 H12 Shell 12 S 6 bf 27 - 27 -5.317264149560 1.034789463928 0.978286652555 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 H13 Shell 13 S 6 bf 28 - 28 -2.994994822666 3.063769515546 -0.325297456515 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 -4.157463632763 0.500743410144 -2.122241815728 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 117.4579603410 Hartrees. Integral buffers will 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) = 0.851156126130E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0046 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=1.76D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.52D-03 Max=2.95D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.07D-04 Max=4.18D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.37D-04 Max=1.11D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.31D-05 Max=1.16D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.71D-06 Max=1.79D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.66D-07 Max=3.05D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.20D-08 Max=4.04D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.32D-08 Max=8.66D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=6.77D-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 -- -1.18188 -0.95497 -0.94636 -0.76481 -0.74803 Alpha occ. eigenvalues -- -0.64418 -0.58076 -0.53465 -0.51166 -0.49998 Alpha occ. eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34869 -0.28147 Alpha virt. eigenvalues -- 0.01615 0.11473 0.16999 0.17804 0.19382 Alpha virt. eigenvalues -- 0.21474 0.21592 0.21896 0.22034 0.22894 Alpha virt. eigenvalues -- 0.23622 0.25260 0.25594 0.25981 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76481 -0.74803 1 1 C 1S 0.33352 0.33598 0.16866 0.41903 -0.23792 2 1PX 0.14574 -0.16756 -0.09900 0.14556 -0.01010 3 1PY -0.09517 0.07593 0.14673 -0.02255 0.12383 4 1PZ -0.10884 -0.05485 0.01595 0.15235 0.06454 5 2 C 1S 0.34680 -0.30456 0.21314 0.12934 0.48748 6 1PX -0.19020 -0.07273 0.12378 -0.11554 0.05859 7 1PY -0.05736 -0.06767 0.21354 0.03617 -0.20803 8 1PZ -0.07239 0.03886 0.01422 0.10643 0.00471 9 3 H 1S 0.11117 0.12099 0.08692 0.29437 -0.08012 10 4 H 1S 0.10175 -0.13502 0.08532 0.03755 0.32822 11 5 N 1S 0.73143 -0.00704 -0.27268 -0.23954 -0.10426 12 1PX 0.03174 -0.18479 0.01176 -0.02611 0.40747 13 1PY 0.03929 0.01231 0.15897 0.37331 0.03531 14 1PZ 0.15535 0.00783 0.01699 0.31418 0.03936 15 6 H 1S 0.23543 0.00529 -0.17012 -0.35205 -0.09844 16 7 C 1S 0.11314 -0.37924 0.53401 -0.14650 -0.25805 17 1PX -0.04707 -0.00264 -0.00611 -0.07697 -0.05102 18 1PY -0.05854 0.05863 -0.02581 -0.08288 -0.25674 19 1PZ 0.00221 -0.01088 0.01614 0.04848 0.04392 20 8 H 1S 0.03796 -0.16203 0.24334 -0.07508 -0.17773 21 9 H 1S 0.03516 -0.17244 0.23703 -0.11778 -0.15161 22 10 H 1S 0.05716 -0.14502 0.23758 -0.08019 -0.18765 23 11 C 1S 0.09464 0.53702 0.37940 -0.22795 0.18764 24 1PX 0.05410 0.03459 0.02213 0.15733 -0.12055 25 1PY -0.03888 -0.04164 0.00327 -0.09853 0.12025 26 1PZ 0.00406 0.02836 0.02312 0.11050 -0.02938 27 12 H 1S 0.02697 0.23971 0.17093 -0.13986 0.13304 28 13 H 1S 0.03678 0.22567 0.18114 -0.13533 0.12921 29 14 H 1S 0.04413 0.23217 0.15686 -0.17208 0.09807 6 7 8 9 10 O O O O O Eigenvalues -- -0.64418 -0.58076 -0.53465 -0.51166 -0.49998 1 1 C 1S -0.21012 -0.01236 -0.11206 -0.01342 0.04841 2 1PX 0.18574 -0.02029 0.28007 0.05605 0.03905 3 1PY 0.04489 0.15302 -0.28186 0.19870 0.09627 4 1PZ -0.32514 0.42390 0.11484 -0.00201 -0.05905 5 2 C 1S -0.07944 -0.10704 -0.07309 0.03825 -0.05977 6 1PX -0.30873 -0.30843 -0.14404 0.01422 0.02525 7 1PY 0.14239 -0.08319 -0.17786 0.18937 -0.36079 8 1PZ -0.23142 -0.22736 0.27153 0.12930 0.05968 9 3 H 1S -0.30416 0.25720 0.04410 -0.00180 -0.01794 10 4 H 1S -0.28807 -0.23019 0.05194 -0.00984 0.16144 11 5 N 1S 0.08235 0.01346 -0.04476 0.01240 -0.02461 12 1PX 0.10468 0.43408 -0.05826 -0.06133 0.04120 13 1PY 0.46032 -0.10670 -0.05506 -0.09595 0.01052 14 1PZ 0.05167 -0.03562 0.37026 -0.14946 0.09121 15 6 H 1S -0.28750 0.03779 -0.07410 0.13321 -0.05206 16 7 C 1S -0.00868 0.03795 0.01660 -0.01221 -0.02983 17 1PX -0.17259 -0.11474 0.05946 -0.33643 0.35121 18 1PY 0.03326 0.20483 0.34354 0.01589 0.19467 19 1PZ -0.11169 -0.18319 0.26261 0.39552 -0.27373 20 8 H 1S -0.07003 -0.01993 0.29363 0.20735 -0.07408 21 9 H 1S -0.06959 0.00584 -0.04903 -0.35432 0.30262 22 10 H 1S 0.11867 0.20185 -0.00382 0.00303 0.02484 23 11 C 1S 0.04853 -0.00257 0.02236 -0.00688 0.00850 24 1PX -0.00498 -0.07420 -0.34622 0.35702 0.42175 25 1PY 0.10884 0.17817 0.22630 0.34678 0.28867 26 1PZ -0.20178 0.27599 -0.17339 0.01762 -0.14321 27 12 H 1S -0.04959 0.14307 0.13895 -0.21292 -0.31299 28 13 H 1S 0.09548 0.09059 0.09964 0.30961 0.29928 29 14 H 1S 0.11798 -0.18952 0.13772 -0.14770 -0.03922 11 12 13 14 15 O O O O O Eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34869 -0.28147 1 1 C 1S -0.03469 -0.02698 -0.02761 -0.03145 -0.05916 2 1PX 0.23724 -0.11135 -0.01222 -0.18529 0.37546 3 1PY -0.16338 0.16368 -0.07487 -0.05934 0.56094 4 1PZ 0.09512 -0.20717 -0.26484 -0.15566 -0.01247 5 2 C 1S -0.03066 -0.04441 0.03520 0.06631 0.02867 6 1PX 0.08435 -0.08870 0.13510 -0.27160 -0.28460 7 1PY 0.31770 -0.10835 -0.14873 0.15679 0.15420 8 1PZ -0.03917 -0.05984 0.18148 0.06359 0.54877 9 3 H 1S 0.07258 -0.19087 -0.22010 -0.22783 -0.02138 10 4 H 1S -0.14031 -0.04274 0.23201 -0.21917 0.00757 11 5 N 1S 0.05419 0.11222 -0.01023 -0.19082 -0.00671 12 1PX -0.22404 0.12182 -0.24349 0.12044 -0.04017 13 1PY 0.03463 0.19425 0.03041 -0.43298 -0.02877 14 1PZ 0.01587 -0.04139 0.11270 0.60817 -0.11293 15 6 H 1S 0.01565 -0.11902 -0.03558 0.11194 0.14639 16 7 C 1S 0.01373 -0.01552 -0.01288 0.06733 -0.02797 17 1PX 0.22361 0.37877 -0.28423 -0.00494 0.08979 18 1PY -0.41389 0.09811 0.16893 -0.18794 0.01280 19 1PZ -0.08214 0.37068 -0.26815 -0.00625 -0.11111 20 8 H 1S -0.18541 0.30170 -0.14264 -0.05700 -0.10916 21 9 H 1S 0.19025 0.10461 -0.10223 0.04905 0.13071 22 10 H 1S -0.21645 -0.30696 0.31429 -0.05110 0.00227 23 11 C 1S -0.02289 0.02709 0.00189 0.07578 0.00989 24 1PX -0.16569 0.04242 -0.06876 0.18695 -0.05910 25 1PY 0.44849 -0.05864 0.09778 -0.09117 -0.11677 26 1PZ 0.15346 0.41896 0.43682 0.07830 0.01626 27 12 H 1S 0.14833 0.16701 0.23408 -0.05612 0.07602 28 13 H 1S 0.25537 -0.04651 0.04492 0.01565 -0.14358 29 14 H 1S -0.17585 -0.27244 -0.31520 -0.05191 0.05042 16 17 18 19 20 V V V V V Eigenvalues -- 0.01615 0.11473 0.16999 0.17804 0.19382 1 1 C 1S -0.09109 -0.24292 -0.09418 0.10244 0.44764 2 1PX -0.49582 -0.15176 0.34285 -0.35573 -0.00480 3 1PY -0.40153 0.23290 -0.31835 0.28184 -0.01613 4 1PZ 0.09305 0.24325 0.08017 -0.02101 -0.29095 5 2 C 1S 0.10304 -0.26701 0.08933 0.27525 -0.22167 6 1PX -0.35164 0.32360 0.26920 0.07651 0.25998 7 1PY 0.14774 0.08337 0.42542 0.40178 0.04943 8 1PZ 0.49853 0.19528 0.02592 -0.14556 0.23565 9 3 H 1S 0.00796 0.03960 -0.05470 -0.01262 -0.09235 10 4 H 1S 0.00436 0.00664 -0.00497 0.04794 -0.07270 11 5 N 1S 0.10933 0.49104 0.01187 0.04682 0.00452 12 1PX 0.07058 0.03514 0.27410 -0.11919 0.53452 13 1PY 0.15918 -0.05968 -0.00922 0.02013 -0.06274 14 1PZ -0.29085 0.29400 -0.02600 0.18040 -0.05928 15 6 H 1S -0.10584 -0.45596 0.02912 0.05923 -0.00134 16 7 C 1S -0.00973 0.06527 -0.13457 -0.14946 0.03854 17 1PX 0.02084 -0.03111 0.17090 0.15603 0.05657 18 1PY 0.02049 -0.10245 0.38438 0.45267 -0.07189 19 1PZ -0.03190 0.02554 -0.05750 -0.10957 0.12314 20 8 H 1S -0.07198 -0.05758 -0.09925 -0.05113 -0.13446 21 9 H 1S 0.08742 -0.04259 -0.08213 -0.07133 -0.03284 22 10 H 1S 0.00523 0.05850 -0.01268 -0.09505 0.15249 23 11 C 1S -0.00401 0.05095 0.14015 -0.10408 -0.10420 24 1PX 0.01865 0.05297 0.29799 -0.28463 -0.21824 25 1PY 0.02973 -0.04354 -0.26005 0.24424 0.15218 26 1PZ -0.00464 0.03535 0.14081 -0.11074 -0.22650 27 12 H 1S -0.07979 -0.06135 0.07055 -0.11081 0.06208 28 13 H 1S 0.09865 -0.03658 0.08264 -0.08282 -0.01487 29 14 H 1S -0.03193 0.05484 0.03139 -0.01754 -0.16893 21 22 23 24 25 V V V V V Eigenvalues -- 0.21474 0.21592 0.21896 0.22034 0.22894 1 1 C 1S 0.21775 -0.08653 -0.07900 -0.05629 -0.06018 2 1PX 0.05952 -0.03253 0.02056 -0.00740 -0.06239 3 1PY -0.04132 -0.01836 0.08241 0.01369 0.01181 4 1PZ 0.16338 -0.11042 -0.05192 0.00846 0.10742 5 2 C 1S -0.27312 -0.15582 -0.07921 0.15471 -0.28365 6 1PX -0.06642 -0.07394 -0.03488 0.05058 -0.27107 7 1PY 0.12294 0.13869 0.05590 -0.11253 0.17008 8 1PZ -0.05861 -0.07107 -0.07105 -0.05703 -0.17345 9 3 H 1S -0.34418 0.17903 0.11745 0.04004 -0.04703 10 4 H 1S 0.35131 0.27789 0.14123 -0.18751 0.51186 11 5 N 1S -0.00812 0.02304 0.00462 -0.01627 -0.03210 12 1PX 0.13379 0.05114 -0.01544 -0.10928 -0.02902 13 1PY 0.03617 -0.04885 0.00728 0.00210 0.12272 14 1PZ 0.00201 0.02817 0.05197 -0.00166 0.09318 15 6 H 1S 0.06352 -0.04845 0.02234 -0.00307 0.16090 16 7 C 1S 0.03059 0.01042 -0.02030 -0.01020 0.08420 17 1PX -0.29346 -0.35230 -0.11710 -0.08876 0.34866 18 1PY 0.03731 0.12911 0.04427 0.18523 -0.12182 19 1PZ 0.02459 -0.01687 0.07763 0.57705 0.20893 20 8 H 1S -0.02682 -0.01625 -0.06468 -0.57186 -0.21288 21 9 H 1S 0.25608 0.31166 0.15671 0.37417 -0.26148 22 10 H 1S -0.23949 -0.33645 -0.06294 0.20411 0.33898 23 11 C 1S 0.00077 0.01877 0.00758 -0.01069 -0.03203 24 1PX -0.14256 0.26389 -0.32721 0.04213 0.09634 25 1PY 0.09256 0.10467 -0.49137 0.04710 -0.00336 26 1PZ 0.33103 -0.32844 -0.13252 0.06818 -0.07998 27 12 H 1S -0.31202 0.40933 -0.21458 0.00083 0.13550 28 13 H 1S -0.01967 -0.21002 0.56961 -0.05813 -0.02021 29 14 H 1S 0.33012 -0.23385 -0.37347 0.09495 -0.03036 26 27 28 29 V V V V Eigenvalues -- 0.23622 0.25260 0.25594 0.25981 1 1 C 1S -0.26909 0.08335 -0.05749 -0.10501 2 1PX 0.00056 0.13594 0.04105 -0.12377 3 1PY -0.05452 -0.04909 -0.06431 0.04155 4 1PZ -0.48589 0.00459 0.21370 0.12090 5 2 C 1S -0.12464 0.04915 -0.01887 -0.08379 6 1PX 0.00361 -0.14844 0.08369 0.18958 7 1PY 0.06560 -0.09711 -0.01065 -0.16553 8 1PZ 0.02251 -0.05092 0.02994 0.15583 9 3 H 1S 0.60719 -0.06102 -0.12197 -0.01476 10 4 H 1S 0.10032 0.03025 -0.05167 -0.16636 11 5 N 1S -0.04678 0.00601 -0.01248 -0.02885 12 1PX 0.15127 -0.08331 -0.00593 0.06833 13 1PY 0.03971 -0.24893 0.21612 0.45416 14 1PZ 0.05683 -0.18046 0.07852 0.21063 15 6 H 1S 0.09772 -0.28751 0.22215 0.47382 16 7 C 1S 0.04089 0.48073 -0.17158 0.37983 17 1PX 0.02108 0.08119 -0.02951 -0.06634 18 1PY -0.01409 0.15818 -0.07758 0.07969 19 1PZ -0.00454 -0.01904 0.03219 -0.05848 20 8 H 1S -0.02446 -0.32813 0.10823 -0.19603 21 9 H 1S -0.04544 -0.32713 0.12306 -0.17964 22 10 H 1S -0.00635 -0.30488 0.14717 -0.31311 23 11 C 1S 0.14221 0.27289 0.56019 -0.08631 24 1PX -0.09607 -0.08208 -0.07136 0.05664 25 1PY 0.11411 0.02834 0.07903 -0.04026 26 1PZ 0.26707 -0.03938 -0.13154 -0.02472 27 12 H 1S -0.29810 -0.18319 -0.29256 0.08724 28 13 H 1S -0.14890 -0.14186 -0.36258 0.07407 29 14 H 1S 0.14183 -0.19724 -0.41411 0.03118 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10265 2 1PX -0.10258 0.88512 3 1PY -0.05229 0.12215 1.16617 4 1PZ 0.11813 0.09411 -0.00494 0.98213 5 2 C 1S 0.01563 0.11370 0.08469 -0.00935 1.10068 6 1PX -0.04476 -0.32626 -0.31308 0.00174 0.08647 7 1PY 0.02358 0.16430 0.14090 -0.01978 -0.01289 8 1PZ 0.04089 0.46729 0.41381 -0.05475 0.07320 9 3 H 1S 0.61376 0.11233 -0.03820 0.75369 -0.00710 10 4 H 1S 0.02433 0.02942 -0.00204 -0.02956 0.58640 11 5 N 1S 0.21597 0.27300 -0.16271 -0.27435 0.18654 12 1PX -0.33124 -0.16428 0.32028 0.33969 0.41889 13 1PY 0.22536 0.32964 0.10338 -0.24433 0.09136 14 1PZ 0.23824 0.05217 -0.51912 -0.14829 0.23765 15 6 H 1S -0.03417 -0.03569 0.08021 0.06300 -0.00431 16 7 C 1S -0.00312 -0.01794 -0.03583 -0.00313 0.24804 17 1PX -0.00096 0.02852 0.04221 0.00425 -0.19060 18 1PY -0.00888 0.01981 0.04716 0.00428 -0.47610 19 1PZ -0.01112 -0.04576 -0.03387 0.00758 0.09799 20 8 H 1S -0.00748 -0.05688 -0.04582 0.01119 -0.00604 21 9 H 1S 0.00811 0.06970 0.07329 -0.00354 -0.00829 22 10 H 1S 0.00841 0.01331 0.00632 -0.01209 0.01733 23 11 C 1S 0.24141 -0.30471 0.23966 -0.18264 0.02201 24 1PX 0.37702 -0.27182 0.34943 -0.24232 0.01620 25 1PY -0.28862 0.36179 -0.13418 0.18452 -0.03916 26 1PZ 0.17441 -0.22060 0.17212 -0.03171 0.00757 27 12 H 1S -0.01992 -0.03909 -0.00008 0.02172 0.00662 28 13 H 1S 0.01667 0.01971 0.01098 -0.00776 -0.01951 29 14 H 1S 0.01351 0.00300 -0.00816 -0.00910 0.01104 6 7 8 9 10 6 1PX 0.94719 7 1PY -0.08672 1.01212 8 1PZ -0.08088 0.01937 1.12159 9 3 H 1S 0.02227 0.00471 -0.01231 0.86213 10 4 H 1S 0.50596 -0.48853 0.35197 0.02331 0.86652 11 5 N 1S -0.25478 -0.16252 -0.28746 -0.00031 0.00531 12 1PX -0.41153 -0.29061 -0.42292 0.01193 -0.04174 13 1PY -0.03308 0.02475 -0.23998 0.02968 0.04364 14 1PZ -0.46586 -0.09735 0.20945 -0.10558 -0.07760 15 6 H 1S -0.01591 0.06790 0.16451 0.02785 -0.01008 16 7 C 1S 0.10419 0.39379 -0.10125 -0.00719 -0.02241 17 1PX 0.04227 -0.24255 0.04074 0.00192 0.00579 18 1PY -0.18593 -0.58216 0.16975 0.01060 0.04660 19 1PZ 0.01698 0.15694 0.09925 -0.00034 -0.01360 20 8 H 1S 0.00875 0.00863 0.01647 0.00732 0.00611 21 9 H 1S 0.02341 0.00350 -0.00566 -0.00158 -0.00649 22 10 H 1S -0.01131 -0.00823 -0.01289 0.00277 0.06366 23 11 C 1S -0.03507 -0.01267 0.00189 -0.02593 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0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 1PX 0.94719 7 1PY 0.00000 1.01212 8 1PZ 0.00000 0.00000 1.12159 9 3 H 1S 0.00000 0.00000 0.00000 0.86213 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86652 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 N 1S 1.47890 12 1PX 0.00000 1.10135 13 1PY 0.00000 0.00000 1.26271 14 1PZ 0.00000 0.00000 0.00000 1.38744 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.75539 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 7 C 1S 1.07717 17 1PX 0.00000 1.15229 18 1PY 0.00000 0.00000 1.04899 19 1PZ 0.00000 0.00000 0.00000 1.15891 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85008 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 9 H 1S 0.85100 22 10 H 1S 0.00000 0.84064 23 11 C 1S 0.00000 0.00000 1.07709 24 1PX 0.00000 0.00000 0.00000 1.09411 25 1PY 0.00000 0.00000 0.00000 0.00000 1.12379 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 1PZ 1.15697 27 12 H 1S 0.00000 0.84764 28 13 H 1S 0.00000 0.00000 0.84606 29 14 H 1S 0.00000 0.00000 0.00000 0.84315 Gross orbital populations: 1 1 1 C 1S 1.10265 2 1PX 0.88512 3 1PY 1.16617 4 1PZ 0.98213 5 2 C 1S 1.10068 6 1PX 0.94719 7 1PY 1.01212 8 1PZ 1.12159 9 3 H 1S 0.86213 10 4 H 1S 0.86652 11 5 N 1S 1.47890 12 1PX 1.10135 13 1PY 1.26271 14 1PZ 1.38744 15 6 H 1S 0.75539 16 7 C 1S 1.07717 17 1PX 1.15229 18 1PY 1.04899 19 1PZ 1.15891 20 8 H 1S 0.85008 21 9 H 1S 0.85100 22 10 H 1S 0.84064 23 11 C 1S 1.07709 24 1PX 1.09411 25 1PY 1.12379 26 1PZ 1.15697 27 12 H 1S 0.84764 28 13 H 1S 0.84606 29 14 H 1S 0.84315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136069 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181583 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862130 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866521 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.230403 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.755386 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 N 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 4.437366 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850083 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840643 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847642 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 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 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 H 0.000000 0.000000 13 H 0.846062 0.000000 14 H 0.000000 0.843154 Mulliken charges: 1 1 C -0.136069 2 C -0.181583 3 H 0.137870 4 H 0.133479 5 N -0.230403 6 H 0.244614 7 C -0.437366 8 H 0.149917 9 H 0.149000 10 H 0.159357 11 C -0.451959 12 H 0.152358 13 H 0.153938 14 H 0.156846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001800 2 C -0.048104 5 N 0.014211 7 C 0.020909 11 C 0.011183 APT charges: 1 1 C -0.136069 2 C -0.181583 3 H 0.137870 4 H 0.133479 5 N -0.230403 6 H 0.244614 7 C -0.437366 8 H 0.149917 9 H 0.149000 10 H 0.159357 11 C -0.451959 12 H 0.152358 13 H 0.153938 14 H 0.156846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001800 2 C -0.048104 5 N 0.014211 7 C 0.020909 11 C 0.011183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0093 Y= -0.2667 Z= 0.1077 Tot= 0.2877 N-N= 1.174579603410D+02 E-N=-1.974308879016D+02 KE=-1.849766727134D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181876 -1.035749 2 O -0.954971 -0.979527 3 O -0.946360 -0.950868 4 O -0.764807 -0.750464 5 O -0.748033 -0.747476 6 O -0.644184 -0.625110 7 O -0.580758 -0.551617 8 O -0.534652 -0.504426 9 O -0.511656 -0.513905 10 O -0.499977 -0.497376 11 O -0.481452 -0.468002 12 O -0.474050 -0.480147 13 O -0.455630 -0.469077 14 O -0.348690 -0.359230 15 O -0.281468 -0.315861 16 V 0.016147 -0.260193 17 V 0.114728 -0.222663 18 V 0.169995 -0.148555 19 V 0.178035 -0.155376 20 V 0.193823 -0.166115 21 V 0.214737 -0.232352 22 V 0.215925 -0.224316 23 V 0.218961 -0.218644 24 V 0.220339 -0.215731 25 V 0.228945 -0.211369 26 V 0.236216 -0.207901 27 V 0.252603 -0.207475 28 V 0.255941 -0.216291 29 V 0.259808 -0.168797 Total kinetic energy from orbitals=-1.849766727134D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.786 -3.297 20.492 -1.823 3.774 19.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000994 0.000008911 -0.000001579 2 6 0.000007236 0.000001102 0.000010044 3 1 0.000000539 0.000000585 -0.000000950 4 1 -0.000002459 -0.000002608 0.000000650 5 7 -0.000008693 0.000004442 -0.000003473 6 1 0.000001684 0.000001491 -0.000003604 7 6 -0.000011510 -0.000000272 -0.000004791 8 1 0.000000317 -0.000000494 0.000000705 9 1 -0.000000511 -0.000000019 -0.000000133 10 1 -0.000004125 -0.000005394 0.000001322 11 6 0.000015036 -0.000007028 0.000001308 12 1 0.000000704 -0.000000356 0.000000113 13 1 -0.000000040 -0.000000106 -0.000000033 14 1 0.000000829 -0.000000254 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015036 RMS 0.000004527 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 0.1580 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837451 -0.247200 0.464207 2 6 0 1.141474 -0.446665 0.204122 3 1 0 -0.756021 -0.311258 1.542340 4 1 0 1.836180 -1.099774 0.725123 5 7 0 0.001785 -0.949361 -0.420579 6 1 0 -0.132040 -1.906947 -0.698346 7 6 0 1.632596 0.927113 -0.097588 8 1 0 1.779597 1.503374 0.826196 9 1 0 2.597317 0.890679 -0.623670 10 1 0 0.938491 1.496324 -0.732059 11 6 0 -1.910647 0.612323 -0.103070 12 1 0 -2.812925 0.585624 0.522372 13 1 0 -1.586464 1.661462 -0.168672 14 1 0 -2.198173 0.303199 -1.118094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.005885 0.000000 3 H 1.083099 2.325865 0.000000 4 H 2.818380 1.086559 2.830037 0.000000 5 N 1.407194 1.393502 2.198748 2.168009 0.000000 6 H 2.145669 2.137454 2.820682 2.559626 1.005999 7 C 2.792088 1.489797 3.150939 2.196946 2.506995 8 H 3.169304 2.144022 3.199236 2.605724 3.275817 9 H 3.778343 2.143177 4.169068 2.521998 3.188069 10 H 2.761322 2.166297 3.363275 3.109494 2.637388 11 C 1.487391 3.245191 2.212134 4.201892 2.489390 12 H 2.144639 4.099290 2.464871 4.949329 3.341845 13 H 2.145821 3.467682 2.740223 4.487515 3.066332 14 H 2.158282 3.669304 3.087923 4.652074 2.625881 6 7 8 9 10 6 H 0.000000 7 C 3.392159 0.000000 8 H 4.196293 1.098664 0.000000 9 H 3.909178 1.099444 1.773745 0.000000 10 H 3.567833 1.099244 1.770781 1.769253 0.000000 11 C 3.140783 3.557203 3.908376 4.546454 3.048717 12 H 3.858783 4.501513 4.693169 5.538699 4.059076 13 H 3.889659 3.302524 3.513562 4.278452 2.592310 14 H 3.054479 4.013165 4.587302 4.856574 3.378052 11 12 13 14 11 C 0.000000 12 H 1.098178 0.000000 13 H 1.100042 1.771772 0.000000 14 H 1.099319 1.774489 1.766485 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): 8.9450236 3.5467561 2.9010201 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 117.4632364600 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.007829 0.073254 0.006480 Rot= 1.000000 0.000350 0.000146 -0.000021 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) = 0.849350885670E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0046 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=3.52D-03 Max=2.91D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.89D-04 Max=3.92D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.33D-04 Max=1.06D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.26D-05 Max=1.07D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.62D-06 Max=1.79D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.54D-07 Max=3.17D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.94D-08 Max=3.75D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.31D-08 Max=7.61D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=6.40D-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 6 0.002466840 -0.000228868 0.000976924 2 6 -0.003212744 0.002031122 0.001881656 3 1 -0.000402711 -0.000709074 -0.000138960 4 1 -0.000548092 0.000311016 0.000553075 5 7 -0.000665049 -0.001539895 -0.003705044 6 1 0.000195180 -0.000161793 0.000569235 7 6 0.000088711 0.000117928 -0.000677800 8 1 0.000048141 0.000063731 -0.000094328 9 1 -0.000007107 -0.000119699 -0.000042712 10 1 0.000064679 0.000018735 -0.000112313 11 6 0.001609533 0.000252512 0.000676176 12 1 0.000134351 -0.000032933 0.000046548 13 1 0.000066458 0.000026923 0.000013246 14 1 0.000161810 -0.000029705 0.000054297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705044 RMS 0.001058912 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 = 0.000000494 at pt 46 Maximum DWI gradient std dev = 0.033477376 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15795 NET REACTION COORDINATE UP TO THIS POINT = 0.15795 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830163 -0.247637 0.466725 2 6 0 1.131737 -0.440421 0.209752 3 1 0 -0.769591 -0.337441 1.544008 4 1 0 1.818775 -1.090223 0.746523 5 7 0 0.000065 -0.953032 -0.430106 6 1 0 -0.126443 -1.919728 -0.680655 7 6 0 1.632842 0.927543 -0.099634 8 1 0 1.781333 1.505650 0.822974 9 1 0 2.597358 0.886333 -0.625249 10 1 0 0.940919 1.497521 -0.736128 11 6 0 -1.905754 0.613042 -0.101080 12 1 0 -2.807996 0.584278 0.524101 13 1 0 -1.584198 1.662442 -0.168267 14 1 0 -2.192329 0.302046 -1.116085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.988027 0.000000 3 H 1.082716 2.325057 0.000000 4 H 2.793763 1.087376 2.811103 0.000000 5 N 1.411088 1.397451 2.206456 2.170480 0.000000 6 H 2.146530 2.136396 2.804709 2.551233 1.006617 7 C 2.787150 1.489346 3.173867 2.195890 2.512317 8 H 3.165571 2.141310 3.228636 2.597269 3.284546 9 H 3.771763 2.146054 4.188036 2.528779 3.188616 10 H 2.762094 2.164883 3.389978 3.108907 2.642738 11 C 1.489988 3.229977 2.213729 4.182303 2.488573 12 H 2.146438 4.082930 2.458632 4.925488 3.340515 13 H 2.149462 3.455609 2.755904 4.471491 3.069065 14 H 2.159383 3.654930 3.083703 4.636451 2.617706 6 7 8 9 10 6 H 0.000000 7 C 3.397001 0.000000 8 H 4.199253 1.098847 0.000000 9 H 3.911028 1.099208 1.773922 0.000000 10 H 3.580493 1.099435 1.771203 1.769077 0.000000 11 C 3.149091 3.552545 3.904515 4.541746 3.047809 12 H 3.861633 4.497546 4.690436 5.534446 4.059132 13 H 3.901222 3.300626 3.511971 4.277451 2.593430 14 H 3.064925 4.007038 4.582423 4.850094 3.375021 11 12 13 14 11 C 0.000000 12 H 1.098052 0.000000 13 H 1.099615 1.771862 0.000000 14 H 1.099582 1.774517 1.766029 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): 8.9006877 3.5601801 2.9113110 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 117.4735506504 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000185 -0.000749 0.000894 Rot= 1.000000 0.000319 0.000152 -0.000023 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) = 0.843812028098E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0046 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=1.76D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.50D-03 Max=2.90D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.69D-04 Max=3.64D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.28D-04 Max=1.01D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.13D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.50D-06 Max=1.77D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.36D-07 Max=3.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=7.59D-08 Max=3.62D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.27D-08 Max=7.29D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.32D-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 6 0.005078304 -0.000353855 0.001844450 2 6 -0.006665452 0.004213458 0.003762484 3 1 -0.000804384 -0.001464047 -0.000119564 4 1 -0.001051342 0.000589703 0.001157188 5 7 -0.001362238 -0.003068388 -0.007441291 6 1 0.000348672 -0.000536874 0.001054128 7 6 0.000201297 0.000273406 -0.001349689 8 1 0.000099617 0.000129286 -0.000185012 9 1 -0.000004047 -0.000248438 -0.000084641 10 1 0.000144185 0.000063586 -0.000228597 11 6 0.003279569 0.000490734 0.001355314 12 1 0.000278216 -0.000076275 0.000097356 13 1 0.000128408 0.000054518 0.000023787 14 1 0.000329196 -0.000066814 0.000114088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007441291 RMS 0.002152690 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 = 0.000000360 at pt 70 Maximum DWI gradient std dev = 0.018773415 at pt 15 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 = 0.15790 NET REACTION COORDINATE UP TO THIS POINT = 0.31585 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822636 -0.248036 0.469233 2 6 0 1.121823 -0.434099 0.215246 3 1 0 -0.783622 -0.363533 1.544839 4 1 0 1.801108 -1.080560 0.767350 5 7 0 -0.001676 -0.956834 -0.439457 6 1 0 -0.120751 -1.931748 -0.663291 7 6 0 1.633142 0.927963 -0.101604 8 1 0 1.783104 1.507904 0.819820 9 1 0 2.597420 0.881925 -0.626734 10 1 0 0.943477 1.498768 -0.740142 11 6 0 -1.900905 0.613742 -0.099103 12 1 0 -2.803067 0.582858 0.525846 13 1 0 -1.581994 1.663397 -0.167870 14 1 0 -2.186557 0.300831 -1.114052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.969784 0.000000 3 H 1.082492 2.324546 0.000000 4 H 2.768754 1.088191 2.792748 0.000000 5 N 1.414952 1.401477 2.213792 2.172952 0.000000 6 H 2.147123 2.135128 2.788285 2.542596 1.007341 7 C 2.782027 1.488977 3.196793 2.194871 2.517783 8 H 3.161664 2.138732 3.258222 2.589058 3.293349 9 H 3.764936 2.149009 4.206940 2.535534 3.189264 10 H 2.762802 2.163458 3.416457 3.108215 2.648341 11 C 1.492759 3.214602 2.214934 4.162487 2.487895 12 H 2.148417 4.066378 2.451971 4.901398 3.339199 13 H 2.153160 3.443383 2.771139 4.455256 3.071933 14 H 2.160631 3.640403 3.078849 4.620539 2.609695 6 7 8 9 10 6 H 0.000000 7 C 3.401408 0.000000 8 H 4.201843 1.099019 0.000000 9 H 3.912358 1.098960 1.774114 0.000000 10 H 3.592621 1.099631 1.771592 1.768865 0.000000 11 C 3.157020 3.547990 3.900752 4.537097 3.047083 12 H 3.864208 4.493634 4.687760 5.530203 4.059337 13 H 3.912254 3.298842 3.510497 4.276536 2.594726 14 H 3.074922 4.001056 4.577673 4.843716 3.372236 11 12 13 14 11 C 0.000000 12 H 1.097912 0.000000 13 H 1.099185 1.771955 0.000000 14 H 1.099833 1.774511 1.765600 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): 8.8569092 3.5736811 2.9216280 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 117.4847233129 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000198 -0.000731 0.000857 Rot= 1.000000 0.000304 0.000156 -0.000023 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) = 0.834447289211E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0045 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=1.76D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.47D-03 Max=2.92D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.46D-04 Max=3.62D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.23D-04 Max=9.42D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.16D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.34D-06 Max=1.75D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.15D-07 Max=3.20D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.24D-08 Max=3.66D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=7.18D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.14D-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 6 0.007903770 -0.000443073 0.002690865 2 6 -0.010295893 0.006491922 0.005584755 3 1 -0.001234090 -0.002216278 -0.000142359 4 1 -0.001581723 0.000874118 0.001729325 5 7 -0.002090634 -0.004736107 -0.011054378 6 1 0.000513079 -0.000852160 0.001508500 7 6 0.000327951 0.000415416 -0.001976625 8 1 0.000154454 0.000194802 -0.000273221 9 1 -0.000002332 -0.000384172 -0.000122538 10 1 0.000224553 0.000102125 -0.000341470 11 6 0.004969978 0.000705385 0.002035275 12 1 0.000425847 -0.000124846 0.000150143 13 1 0.000189544 0.000080573 0.000035071 14 1 0.000495496 -0.000107704 0.000176658 ------------------------------------------------------------------- Cartesian Forces: Max 0.011054378 RMS 0.003268827 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 = 0.000000230 at pt 12 Maximum DWI gradient std dev = 0.010091449 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 0.47376 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814859 -0.248397 0.471714 2 6 0 1.111698 -0.427693 0.220632 3 1 0 -0.797992 -0.389439 1.544808 4 1 0 1.783163 -1.070813 0.787586 5 7 0 -0.003432 -0.960766 -0.448611 6 1 0 -0.115007 -1.942941 -0.646559 7 6 0 1.633464 0.928371 -0.103502 8 1 0 1.784917 1.510159 0.816706 9 1 0 2.597461 0.877411 -0.628149 10 1 0 0.946101 1.500022 -0.744101 11 6 0 -1.896056 0.614414 -0.097133 12 1 0 -2.798096 0.581356 0.527615 13 1 0 -1.579814 1.664321 -0.167463 14 1 0 -2.180827 0.299555 -1.111985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.951105 0.000000 3 H 1.082455 2.324181 0.000000 4 H 2.743330 1.088993 2.774890 0.000000 5 N 1.418760 1.405550 2.220689 2.175366 0.000000 6 H 2.147511 2.133730 2.771628 2.533856 1.008117 7 C 2.776679 1.488695 3.219554 2.193898 2.523365 8 H 3.157590 2.136304 3.287860 2.581137 3.302225 9 H 3.757801 2.152026 4.225606 2.542236 3.189949 10 H 2.763359 2.161993 3.442532 3.107400 2.654130 11 C 1.495666 3.198991 2.215725 4.142387 2.487318 12 H 2.150545 4.049556 2.444901 4.877005 3.337859 13 H 2.156894 3.430943 2.785865 4.438771 3.074915 14 H 2.161995 3.625669 3.073352 4.604291 2.601830 6 7 8 9 10 6 H 0.000000 7 C 3.405363 0.000000 8 H 4.204135 1.099181 0.000000 9 H 3.913081 1.098699 1.774317 0.000000 10 H 3.604089 1.099827 1.771957 1.768638 0.000000 11 C 3.164501 3.543462 3.897053 4.532421 3.046428 12 H 3.866487 4.489705 4.685110 5.525891 4.059584 13 H 3.922694 3.297100 3.509098 4.275638 2.596103 14 H 3.084318 3.995155 4.573023 4.837360 3.369590 11 12 13 14 11 C 0.000000 12 H 1.097761 0.000000 13 H 1.098754 1.772049 0.000000 14 H 1.100070 1.774464 1.765198 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): 8.8138489 3.5873998 2.9320679 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 117.4978053370 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000210 -0.000712 0.000811 Rot= 1.000000 0.000287 0.000158 -0.000022 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) = 0.821277458301E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0044 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=1.75D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.42D-03 Max=2.90D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.21D-04 Max=3.58D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.16D-04 Max=8.69D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.06D-05 Max=1.11D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.15D-06 Max=1.82D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.93D-07 Max=3.11D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=6.96D-08 Max=3.67D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=7.02D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=5.88D-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 6 0.010830271 -0.000528378 0.003481360 2 6 -0.014023997 0.008783918 0.007302998 3 1 -0.001667436 -0.002933188 -0.000218519 4 1 -0.002116046 0.001157440 0.002252794 5 7 -0.002792902 -0.006460885 -0.014414421 6 1 0.000675998 -0.001114880 0.001908718 7 6 0.000453993 0.000545953 -0.002545002 8 1 0.000211640 0.000261016 -0.000359565 9 1 -0.000003578 -0.000527494 -0.000156065 10 1 0.000307020 0.000140173 -0.000450009 11 6 0.006642531 0.000897414 0.002704293 12 1 0.000574239 -0.000175644 0.000203853 13 1 0.000251812 0.000103936 0.000049018 14 1 0.000656456 -0.000149379 0.000240545 ------------------------------------------------------------------- Cartesian Forces: Max 0.014414421 RMS 0.004372309 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 = 0.000000500 at pt 26 Maximum DWI gradient std dev = 0.006848506 at pt 24 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 0.63167 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806855 -0.248742 0.474148 2 6 0 1.101338 -0.421201 0.225924 3 1 0 -0.812582 -0.415060 1.543886 4 1 0 1.764967 -1.060980 0.807218 5 7 0 -0.005184 -0.964818 -0.457560 6 1 0 -0.109242 -1.953348 -0.630557 7 6 0 1.633795 0.928771 -0.105336 8 1 0 1.786787 1.512439 0.813605 9 1 0 2.597465 0.872738 -0.629496 10 1 0 0.948797 1.501292 -0.748018 11 6 0 -1.891186 0.615057 -0.095162 12 1 0 -2.793063 0.579789 0.529418 13 1 0 -1.577615 1.665212 -0.167021 14 1 0 -2.175129 0.298238 -1.109875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.931983 0.000000 3 H 1.082605 2.323823 0.000000 4 H 2.717523 1.089781 2.757472 0.000000 5 N 1.422505 1.409632 2.227086 2.177693 0.000000 6 H 2.147724 2.132261 2.754854 2.525109 1.008933 7 C 2.771121 1.488512 3.242002 2.192960 2.529031 8 H 3.153405 2.134051 3.317420 2.573519 3.311166 9 H 3.750352 2.155091 4.243870 2.548817 3.190604 10 H 2.763806 2.160512 3.468095 3.106466 2.660103 11 C 1.498679 3.183101 2.216079 4.121996 2.486834 12 H 2.152799 4.032425 2.437452 4.852312 3.336496 13 H 2.160645 3.418232 2.800001 4.422003 3.077987 14 H 2.163444 3.610704 3.067210 4.587709 2.594125 6 7 8 9 10 6 H 0.000000 7 C 3.408906 0.000000 8 H 4.206210 1.099331 0.000000 9 H 3.913185 1.098428 1.774530 0.000000 10 H 3.614938 1.100019 1.772293 1.768399 0.000000 11 C 3.171542 3.538928 3.893410 4.527682 3.045840 12 H 3.868491 4.485730 4.682481 5.521476 4.059868 13 H 3.932551 3.295345 3.507729 4.274715 2.597534 14 H 3.093101 3.989307 4.568461 4.830990 3.367074 11 12 13 14 11 C 0.000000 12 H 1.097600 0.000000 13 H 1.098324 1.772142 0.000000 14 H 1.100290 1.774372 1.764827 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): 8.7715961 3.6013987 2.9426613 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 117.5132980906 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000217 -0.000691 0.000761 Rot= 1.000000 0.000270 0.000160 -0.000020 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) = 0.804443596756E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0044 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=2.23D-02 Max=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.36D-03 Max=2.84D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.94D-04 Max=3.51D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.09D-04 Max=7.96D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.97D-05 Max=1.04D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.93D-06 Max=1.87D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.72D-07 Max=2.94D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=6.76D-08 Max=3.47D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=6.68D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.50D-09 Max=5.50D-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 6 0.013730595 -0.000626727 0.004173471 2 6 -0.017755075 0.011018093 0.008882026 3 1 -0.002077444 -0.003583734 -0.000346569 4 1 -0.002633997 0.001431575 0.002710675 5 7 -0.003422963 -0.008181898 -0.017412141 6 1 0.000829364 -0.001318220 0.002234805 7 6 0.000562160 0.000665398 -0.003045053 8 1 0.000270810 0.000327606 -0.000443482 9 1 -0.000008829 -0.000679115 -0.000184033 10 1 0.000390561 0.000178232 -0.000552220 11 6 0.008269186 0.001059817 0.003352904 12 1 0.000720522 -0.000225846 0.000257771 13 1 0.000316892 0.000123720 0.000067350 14 1 0.000808219 -0.000188901 0.000304497 ------------------------------------------------------------------- Cartesian Forces: Max 0.017755075 RMS 0.005430128 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 = 0.000000750 at pt 27 Maximum DWI gradient std dev = 0.005158526 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 0.78959 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798653 -0.249090 0.476519 2 6 0 1.090719 -0.414622 0.231137 3 1 0 -0.827258 -0.440294 1.542062 4 1 0 1.746556 -1.051056 0.826236 5 7 0 -0.006911 -0.968982 -0.466295 6 1 0 -0.103482 -1.963010 -0.615376 7 6 0 1.634121 0.929165 -0.107112 8 1 0 1.788728 1.514764 0.810494 9 1 0 2.597417 0.867847 -0.630777 10 1 0 0.951577 1.502591 -0.751912 11 6 0 -1.886274 0.615672 -0.093179 12 1 0 -2.787950 0.578171 0.531263 13 1 0 -1.575353 1.666067 -0.166518 14 1 0 -2.169450 0.296901 -1.107714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.912417 0.000000 3 H 1.082940 2.323321 0.000000 4 H 2.691382 1.090556 2.740430 0.000000 5 N 1.426183 1.413690 2.232931 2.179913 0.000000 6 H 2.147794 2.130776 2.738075 2.516455 1.009773 7 C 2.765374 1.488443 3.263982 2.192044 2.534751 8 H 3.149168 2.131994 3.346764 2.566215 3.320166 9 H 3.742585 2.158185 4.261557 2.555199 3.191163 10 H 2.764188 2.159040 3.493047 3.105423 2.666262 11 C 1.501762 3.166887 2.215986 4.101312 2.486433 12 H 2.155148 4.014946 2.429670 4.827332 3.335113 13 H 2.164390 3.405193 2.813476 4.404929 3.081129 14 H 2.164945 3.595482 3.060433 4.570804 2.586591 6 7 8 9 10 6 H 0.000000 7 C 3.412077 0.000000 8 H 4.208144 1.099468 0.000000 9 H 3.912652 1.098146 1.774751 0.000000 10 H 3.625214 1.100204 1.772592 1.768152 0.000000 11 C 3.178149 3.534353 3.889811 4.522841 3.045317 12 H 3.870239 4.481677 4.679867 5.516922 4.060192 13 H 3.941836 3.293520 3.506349 4.273722 2.598997 14 H 3.101260 3.983479 4.563976 4.824569 3.364683 11 12 13 14 11 C 0.000000 12 H 1.097431 0.000000 13 H 1.097898 1.772232 0.000000 14 H 1.100492 1.774232 1.764487 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): 8.7302245 3.6157384 2.9534378 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 117.5316725444 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000219 -0.000668 0.000709 Rot= 1.000000 0.000253 0.000160 -0.000018 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) = 0.784199051682E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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=2.20D-02 Max=1.72D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.28D-03 Max=2.73D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.80D-04 Max=3.57D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.01D-04 Max=7.80D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.87D-05 Max=1.01D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.67D-06 Max=1.88D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.50D-07 Max=2.67D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.56D-08 Max=3.42D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.96D-09 Max=6.20D-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 6 0.016479217 -0.000750473 0.004731726 2 6 -0.021392982 0.013128580 0.010293625 3 1 -0.002439227 -0.004141184 -0.000519513 4 1 -0.003115264 0.001688529 0.003089778 5 7 -0.003938944 -0.009836723 -0.019963340 6 1 0.000966286 -0.001462746 0.002471942 7 6 0.000635641 0.000772581 -0.003469634 8 1 0.000331481 0.000393816 -0.000524367 9 1 -0.000018992 -0.000839193 -0.000205453 10 1 0.000473978 0.000216521 -0.000646622 11 6 0.009823397 0.001187205 0.003972298 12 1 0.000861864 -0.000272665 0.000311160 13 1 0.000386108 0.000139236 0.000091305 14 1 0.000947438 -0.000223483 0.000367094 ------------------------------------------------------------------- Cartesian Forces: Max 0.021392982 RMS 0.006412114 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 = 0.000000955 at pt 28 Maximum DWI gradient std dev = 0.004124718 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 0.94751 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790284 -0.249459 0.478810 2 6 0 1.079820 -0.407954 0.236288 3 1 0 -0.841879 -0.465042 1.539343 4 1 0 1.727978 -1.041037 0.844626 5 7 0 -0.008592 -0.973250 -0.474816 6 1 0 -0.097753 -1.971974 -0.601098 7 6 0 1.634428 0.929554 -0.108835 8 1 0 1.790757 1.517152 0.807347 9 1 0 2.597303 0.862679 -0.631991 10 1 0 0.954457 1.503932 -0.755799 11 6 0 -1.881297 0.616257 -0.091173 12 1 0 -2.782736 0.576518 0.533163 13 1 0 -1.572987 1.666883 -0.165929 14 1 0 -2.163777 0.295565 -1.105493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.892413 0.000000 3 H 1.083452 2.322528 0.000000 4 H 2.664969 1.091319 2.723704 0.000000 5 N 1.429796 1.417699 2.238186 2.182017 0.000000 6 H 2.147756 2.129332 2.721406 2.507998 1.010617 7 C 2.759461 1.488498 3.285343 2.191134 2.540496 8 H 3.144936 2.130158 3.375749 2.559231 3.329219 9 H 3.734498 2.161289 4.278493 2.561300 3.191556 10 H 2.764555 2.157605 3.517294 3.104282 2.672611 11 C 1.504877 3.150310 2.215441 4.080344 2.486109 12 H 2.157558 3.997082 2.421605 4.802087 3.333718 13 H 2.168105 3.391771 2.826230 4.387530 3.084322 14 H 2.166461 3.579978 3.053047 4.553595 2.579238 6 7 8 9 10 6 H 0.000000 7 C 3.414914 0.000000 8 H 4.210010 1.099591 0.000000 9 H 3.911463 1.097858 1.774977 0.000000 10 H 3.634970 1.100379 1.772850 1.767902 0.000000 11 C 3.184336 3.529701 3.886248 4.517860 3.044864 12 H 3.871756 4.477514 4.677265 5.512195 4.060558 13 H 3.950566 3.291568 3.504919 4.272619 2.600475 14 H 3.108795 3.977641 4.559558 4.818060 3.362413 11 12 13 14 11 C 0.000000 12 H 1.097254 0.000000 13 H 1.097478 1.772321 0.000000 14 H 1.100675 1.774046 1.764179 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): 8.6897921 3.6304753 2.9644254 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 117.5533433284 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000215 -0.000644 0.000655 Rot= 1.000000 0.000236 0.000159 -0.000015 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) = 0.760891696309E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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=2.17D-02 Max=1.69D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.18D-03 Max=2.59D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.63D-04 Max=3.57D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=9.57D-05 Max=7.45D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.74D-05 Max=9.27D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.38D-06 Max=1.82D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.26D-07 Max=2.32D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 23 RMS=6.29D-08 Max=3.29D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.33D-09 Max=5.75D-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 6 0.018961725 -0.000906763 0.005131567 2 6 -0.024844542 0.015059645 0.011518756 3 1 -0.002732427 -0.004585792 -0.000725487 4 1 -0.003541524 0.001921299 0.003382023 5 7 -0.004308630 -0.011369731 -0.022017929 6 1 0.001082069 -0.001553006 0.002613200 7 6 0.000659722 0.000865504 -0.003814969 8 1 0.000393053 0.000458497 -0.000601584 9 1 -0.000034781 -0.001007170 -0.000219604 10 1 0.000556081 0.000254971 -0.000732288 11 6 0.011281798 0.001276759 0.004554709 12 1 0.000995644 -0.000313593 0.000363309 13 1 0.000460261 0.000150122 0.000121481 14 1 0.001071550 -0.000250742 0.000426815 ------------------------------------------------------------------- Cartesian Forces: Max 0.024844542 RMS 0.007293369 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 = 0.000001105 at pt 28 Maximum DWI gradient std dev = 0.003423520 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 1.10543 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781786 -0.249866 0.481004 2 6 0 1.068623 -0.401194 0.241391 3 1 0 -0.856303 -0.489204 1.535753 4 1 0 1.709288 -1.030921 0.862376 5 7 0 -0.010207 -0.977614 -0.483120 6 1 0 -0.092073 -1.980296 -0.587784 7 6 0 1.634702 0.929938 -0.110512 8 1 0 1.792890 1.519617 0.804141 9 1 0 2.597106 0.857174 -0.633134 10 1 0 0.957451 1.505329 -0.759698 11 6 0 -1.876233 0.616814 -0.089133 12 1 0 -2.777404 0.574847 0.535126 13 1 0 -1.570474 1.667660 -0.165232 14 1 0 -2.158099 0.294250 -1.103209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.871985 0.000000 3 H 1.084127 2.321306 0.000000 4 H 2.638360 1.092076 2.707241 0.000000 5 N 1.433347 1.421637 2.242826 2.184002 0.000000 6 H 2.147649 2.127982 2.704960 2.499836 1.011448 7 C 2.753406 1.488689 3.305943 2.190216 2.546236 8 H 3.140771 2.128559 3.404239 2.552572 3.338317 9 H 3.726091 2.164381 4.294513 2.567036 3.191713 10 H 2.764959 2.156240 3.540758 3.103055 2.679154 11 C 1.507981 3.133332 2.214450 4.059109 2.485855 12 H 2.159993 3.978801 2.413315 4.776608 3.332317 13 H 2.171764 3.377919 2.838214 4.369801 3.087549 14 H 2.167956 3.564173 3.045094 4.536110 2.572078 6 7 8 9 10 6 H 0.000000 7 C 3.417455 0.000000 8 H 4.211879 1.099698 0.000000 9 H 3.909600 1.097565 1.775205 0.000000 10 H 3.644261 1.100539 1.773064 1.767651 0.000000 11 C 3.190119 3.524936 3.882713 4.512701 3.044484 12 H 3.873071 4.473211 4.674670 5.507258 4.060974 13 H 3.958762 3.289435 3.503401 4.271363 2.601951 14 H 3.115716 3.971761 4.555198 4.811427 3.360263 11 12 13 14 11 C 0.000000 12 H 1.097073 0.000000 13 H 1.097068 1.772405 0.000000 14 H 1.100839 1.773814 1.763904 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): 8.6503388 3.6456598 2.9756495 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 117.5786488828 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000205 -0.000619 0.000600 Rot= 1.000000 0.000220 0.000157 -0.000011 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) = 0.734939445072E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=2.14D-02 Max=1.66D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.08D-03 Max=2.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.41D-04 Max=3.51D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=9.02D-05 Max=6.92D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.61D-05 Max=9.44D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.18D-06 Max=1.68D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=3.05D-07 Max=1.95D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=5.89D-08 Max=3.22D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.52D-09 Max=5.44D-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 6 0.021082094 -0.001098250 0.005361482 2 6 -0.028023010 0.016768728 0.012547401 3 1 -0.002943173 -0.004906253 -0.000949343 4 1 -0.003898156 0.002124496 0.003584966 5 7 -0.004512485 -0.012735572 -0.023561613 6 1 0.001174622 -0.001596459 0.002660206 7 6 0.000623160 0.000941741 -0.004080717 8 1 0.000454793 0.000520210 -0.000674464 9 1 -0.000056662 -0.001181654 -0.000226106 10 1 0.000635714 0.000293153 -0.000808834 11 6 0.012625090 0.001328870 0.005093516 12 1 0.001119592 -0.000346555 0.000413543 13 1 0.000539552 0.000156374 0.000157819 14 1 0.001178869 -0.000268829 0.000482145 ------------------------------------------------------------------- Cartesian Forces: Max 0.028023010 RMS 0.008055415 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 = 0.000001196 at pt 28 Maximum DWI gradient std dev = 0.002911153 at pt 24 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 1.26335 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773198 -0.250324 0.483087 2 6 0 1.057118 -0.394340 0.246462 3 1 0 -0.870395 -0.512689 1.531342 4 1 0 1.690552 -1.020707 0.879477 5 7 0 -0.011737 -0.982066 -0.491212 6 1 0 -0.086450 -1.988032 -0.575476 7 6 0 1.634928 0.930319 -0.112148 8 1 0 1.795143 1.522169 0.800857 9 1 0 2.596809 0.851274 -0.634202 10 1 0 0.960575 1.506793 -0.763630 11 6 0 -1.871063 0.617341 -0.087050 12 1 0 -2.771935 0.573174 0.537165 13 1 0 -1.567776 1.668395 -0.164407 14 1 0 -2.152404 0.292976 -1.100857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.851158 0.000000 3 H 1.084952 2.319532 0.000000 4 H 2.611642 1.092832 2.690996 0.000000 5 N 1.436847 1.425494 2.246850 2.185879 0.000000 6 H 2.147512 2.126778 2.688846 2.492056 1.012250 7 C 2.747234 1.489022 3.325654 2.189273 2.551942 8 H 3.136732 2.127215 3.432105 2.546240 3.347454 9 H 3.717364 2.167434 4.309463 2.572321 3.191565 10 H 2.765453 2.154974 3.563376 3.101761 2.685892 11 C 1.511029 3.115922 2.213029 4.037632 2.485668 12 H 2.162412 3.960081 2.404858 4.750939 3.330920 13 H 2.175336 3.363593 2.849392 4.351743 3.090793 14 H 2.169393 3.548056 3.036629 4.518384 2.565123 6 7 8 9 10 6 H 0.000000 7 C 3.419735 0.000000 8 H 4.213811 1.099788 0.000000 9 H 3.907043 1.097271 1.775433 0.000000 10 H 3.653144 1.100683 1.773235 1.767404 0.000000 11 C 3.195524 3.520022 3.879196 4.507325 3.044184 12 H 3.874220 4.468736 4.672080 5.502077 4.061446 13 H 3.966455 3.287066 3.501763 4.269914 2.603410 14 H 3.122049 3.965808 4.550886 4.804632 3.358230 11 12 13 14 11 C 0.000000 12 H 1.096889 0.000000 13 H 1.096668 1.772487 0.000000 14 H 1.100986 1.773541 1.763662 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): 8.6118837 3.6613339 2.9871311 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 117.6078356479 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000189 -0.000593 0.000546 Rot= 1.000000 0.000205 0.000154 -0.000007 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) = 0.706803977367E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=2.11D-02 Max=1.63D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.98D-03 Max=2.20D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=5.15D-04 Max=3.37D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=8.47D-05 Max=6.25D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.47D-05 Max=9.92D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=2.04D-06 Max=1.47D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.81D-07 Max=1.77D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 19 RMS=5.34D-08 Max=3.06D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.60D-09 Max=5.20D-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 6 0.022766361 -0.001324173 0.005422539 2 6 -0.030850189 0.018227109 0.013376547 3 1 -0.003064923 -0.005099888 -0.001174665 4 1 -0.004175203 0.002294482 0.003701472 5 7 -0.004544164 -0.013900720 -0.024610664 6 1 0.001244363 -0.001602003 0.002622168 7 6 0.000519051 0.000998889 -0.004269544 8 1 0.000515821 0.000577401 -0.000742335 9 1 -0.000084828 -0.001360396 -0.000224965 10 1 0.000711726 0.000330276 -0.000876319 11 6 0.013838022 0.001347145 0.005583194 12 1 0.001231807 -0.000369974 0.000461208 13 1 0.000623643 0.000158317 0.000199691 14 1 0.001268512 -0.000276465 0.000531672 ------------------------------------------------------------------- Cartesian Forces: Max 0.030850189 RMS 0.008686057 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 = 0.000001236 at pt 19 Maximum DWI gradient std dev = 0.002517186 at pt 24 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 1.42127 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764564 -0.250846 0.485047 2 6 0 1.045300 -0.387389 0.251512 3 1 0 -0.884029 -0.535413 1.526175 4 1 0 1.671836 -1.010394 0.895923 5 7 0 -0.013162 -0.986600 -0.499099 6 1 0 -0.080884 -1.995246 -0.564192 7 6 0 1.635090 0.930695 -0.113746 8 1 0 1.797532 1.524816 0.797475 9 1 0 2.596393 0.844921 -0.635189 10 1 0 0.963843 1.508331 -0.767614 11 6 0 -1.865767 0.617839 -0.084915 12 1 0 -2.766316 0.571517 0.539290 13 1 0 -1.564854 1.669088 -0.163434 14 1 0 -2.146680 0.291766 -1.098436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.829970 0.000000 3 H 1.085909 2.317107 0.000000 4 H 2.584914 1.093594 2.674935 0.000000 5 N 1.440306 1.429270 2.250271 2.187664 0.000000 6 H 2.147383 2.125763 2.673162 2.484733 1.013011 7 C 2.740973 1.489501 3.344365 2.188290 2.557587 8 H 3.132878 2.126137 3.459237 2.540233 3.356624 9 H 3.708324 2.170419 4.323211 2.577073 3.191045 10 H 2.766090 2.153835 3.585107 3.100417 2.692827 11 C 1.513975 3.098060 2.211202 4.015947 2.485542 12 H 2.164771 3.940904 2.396297 4.725127 3.329540 13 H 2.178793 3.348758 2.859742 4.333362 3.094042 14 H 2.170735 3.531621 3.027722 4.500462 2.558383 6 7 8 9 10 6 H 0.000000 7 C 3.421784 0.000000 8 H 4.215854 1.099859 0.000000 9 H 3.903768 1.096980 1.775658 0.000000 10 H 3.661678 1.100808 1.773362 1.767164 0.000000 11 C 3.200583 3.514926 3.875691 4.501693 3.043969 12 H 3.875241 4.464060 4.669490 5.496616 4.061982 13 H 3.973678 3.284407 3.499971 4.268229 2.604839 14 H 3.127836 3.959751 4.546614 4.797636 3.356311 11 12 13 14 11 C 0.000000 12 H 1.096707 0.000000 13 H 1.096283 1.772567 0.000000 14 H 1.101118 1.773233 1.763453 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): 8.5744243 3.6775302 2.9988867 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 117.6410521083 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000167 -0.000566 0.000492 Rot= 1.000000 0.000191 0.000149 -0.000002 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) = 0.676967329720E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=2.08D-02 Max=1.58D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.88D-03 Max=2.08D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.88D-04 Max=3.26D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=7.94D-05 Max=5.48D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.33D-05 Max=1.02D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.88D-06 Max=1.21D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.55D-07 Max=1.66D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 19 RMS=4.64D-08 Max=2.77D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.60D-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 6 0.023962478 -0.001581848 0.005325856 2 6 -0.033256779 0.019418262 0.014007504 3 1 -0.003098172 -0.005171706 -0.001385548 4 1 -0.004367604 0.002429357 0.003738567 5 7 -0.004408941 -0.014842865 -0.025202470 6 1 0.001293710 -0.001578571 0.002513775 7 6 0.000345118 0.001035025 -0.004386521 8 1 0.000575104 0.000628559 -0.000804538 9 1 -0.000119198 -0.001540344 -0.000216547 10 1 0.000782934 0.000365211 -0.000935062 11 6 0.014908631 0.001337978 0.006019088 12 1 0.001330729 -0.000382720 0.000505638 13 1 0.000711769 0.000156526 0.000246078 14 1 0.001340222 -0.000272865 0.000574180 ------------------------------------------------------------------- Cartesian Forces: Max 0.033256779 RMS 0.009178247 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 = 0.000001238 at pt 19 Maximum DWI gradient std dev = 0.002220732 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 1.57919 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755933 -0.251446 0.486872 2 6 0 1.033174 -0.380338 0.256554 3 1 0 -0.897098 -0.557307 1.520336 4 1 0 1.653210 -0.999983 0.911719 5 7 0 -0.014466 -0.991208 -0.506792 6 1 0 -0.075362 -2.002001 -0.553922 7 6 0 1.635172 0.931066 -0.115311 8 1 0 1.800072 1.527562 0.793977 9 1 0 2.595838 0.838063 -0.636089 10 1 0 0.967271 1.509949 -0.771672 11 6 0 -1.860326 0.618311 -0.082720 12 1 0 -2.760529 0.569896 0.541510 13 1 0 -1.561667 1.669739 -0.162296 14 1 0 -2.140915 0.290644 -1.095947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.808470 0.000000 3 H 1.086981 2.313960 0.000000 4 H 2.558276 1.094370 2.659032 0.000000 5 N 1.443742 1.432972 2.253122 2.189382 0.000000 6 H 2.147294 2.124973 2.657995 2.477924 1.013722 7 C 2.734656 1.490123 3.361991 2.187250 2.563142 8 H 3.129272 2.125333 3.485541 2.534544 3.365820 9 H 3.698979 2.173300 4.335646 2.581214 3.190084 10 H 2.766925 2.152853 3.605928 3.099044 2.699954 11 C 1.516771 3.079732 2.208998 3.994086 2.485475 12 H 2.167024 3.921266 2.387690 4.699220 3.328190 13 H 2.182104 3.333384 2.869257 4.314668 3.097280 14 H 2.171946 3.514870 3.018450 4.482391 2.551868 6 7 8 9 10 6 H 0.000000 7 C 3.423622 0.000000 8 H 4.218044 1.099910 0.000000 9 H 3.899747 1.096695 1.775878 0.000000 10 H 3.669917 1.100912 1.773449 1.766931 0.000000 11 C 3.205333 3.509613 3.872188 4.495765 3.043842 12 H 3.876177 4.459153 4.666899 5.490840 4.062590 13 H 3.980471 3.281406 3.497994 4.266265 2.606223 14 H 3.133132 3.953558 4.542373 4.790404 3.354501 11 12 13 14 11 C 0.000000 12 H 1.096528 0.000000 13 H 1.095915 1.772645 0.000000 14 H 1.101239 1.772899 1.763274 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): 8.5379365 3.6942720 3.0109277 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 117.6783497163 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000138 -0.000539 0.000440 Rot= 1.000000 0.000179 0.000144 0.000004 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) = 0.645914321187E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.06D-02 Max=1.52D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.78D-03 Max=2.04D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.59D-04 Max=3.13D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=7.40D-05 Max=4.65D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.21D-05 Max=1.01D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.72D-06 Max=9.52D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.30D-07 Max=1.56D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 18 RMS=3.80D-08 Max=2.29D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=4.36D-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 6 0.024637567 -0.001867964 0.005089372 2 6 -0.035181974 0.020334840 0.014443206 3 1 -0.003049300 -0.005132666 -0.001568323 4 1 -0.004474680 0.002528657 0.003705995 5 7 -0.004120716 -0.015549056 -0.025384659 6 1 0.001326330 -0.001534033 0.002352563 7 6 0.000103521 0.001049149 -0.004438411 8 1 0.000631462 0.000672376 -0.000860451 9 1 -0.000159422 -0.001717750 -0.000201537 10 1 0.000848076 0.000396585 -0.000985484 11 6 0.015827086 0.001309751 0.006397208 12 1 0.001415026 -0.000383993 0.000546090 13 1 0.000802893 0.000151719 0.000295745 14 1 0.001394132 -0.000257614 0.000608685 ------------------------------------------------------------------- Cartesian Forces: Max 0.035181974 RMS 0.009528535 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 = 0.000001218 at pt 19 Maximum DWI gradient std dev = 0.001990358 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 1.73711 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747360 -0.252135 0.488553 2 6 0 1.020752 -0.373183 0.261596 3 1 0 -0.909511 -0.578323 1.513919 4 1 0 1.634738 -0.989469 0.926877 5 7 0 -0.015634 -0.995883 -0.514304 6 1 0 -0.069860 -2.008357 -0.544631 7 6 0 1.635157 0.931429 -0.116847 8 1 0 1.802776 1.530409 0.790344 9 1 0 2.595123 0.830645 -0.636896 10 1 0 0.970872 1.511649 -0.775826 11 6 0 -1.854721 0.618760 -0.080455 12 1 0 -2.754563 0.568332 0.543835 13 1 0 -1.558175 1.670350 -0.160975 14 1 0 -2.135098 0.289634 -1.093391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.786725 0.000000 3 H 1.088148 2.310046 0.000000 4 H 2.531834 1.095164 2.643268 0.000000 5 N 1.447172 1.436618 2.255452 2.191066 0.000000 6 H 2.147275 2.124437 2.643415 2.471664 1.014379 7 C 2.728319 1.490881 3.378474 2.186140 2.568582 8 H 3.125978 2.124806 3.510956 2.529162 3.375036 9 H 3.689342 2.176036 4.346683 2.584674 3.188617 10 H 2.768016 2.152052 3.625846 3.097662 2.707269 11 C 1.519368 3.060931 2.206458 3.972083 2.485466 12 H 2.169121 3.901169 2.379096 4.673268 3.326885 13 H 2.185237 3.317448 2.877945 4.295667 3.100496 14 H 2.172989 3.497815 3.008900 4.464219 2.545590 6 7 8 9 10 6 H 0.000000 7 C 3.425263 0.000000 8 H 4.220402 1.099940 0.000000 9 H 3.894943 1.096423 1.776091 0.000000 10 H 3.677909 1.100993 1.773502 1.766709 0.000000 11 C 3.209818 3.504046 3.868680 4.489503 3.043808 12 H 3.877076 4.453985 4.664301 5.484713 4.063277 13 H 3.986873 3.278006 3.495795 4.263975 2.607547 14 H 3.138010 3.947197 4.538153 4.782894 3.352792 11 12 13 14 11 C 0.000000 12 H 1.096356 0.000000 13 H 1.095566 1.772723 0.000000 14 H 1.101352 1.772546 1.763127 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): 8.5023760 3.7115744 3.0232601 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 117.7196917992 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000104 -0.000513 0.000392 Rot= 1.000000 0.000169 0.000137 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) = 0.614121550324E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=2.04D-02 Max=1.46D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.70D-03 Max=1.98D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.30D-04 Max=2.96D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.87D-05 Max=4.19D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.09D-05 Max=9.79D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.57D-06 Max=8.46D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.06D-07 Max=1.38D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 13 RMS=3.27D-08 Max=1.76D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=5.15D-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 6 0.024774252 -0.002179453 0.004734636 2 6 -0.036572822 0.020975226 0.014686230 3 1 -0.002929043 -0.004997785 -0.001712473 4 1 -0.004499200 0.002592969 0.003614800 5 7 -0.003698605 -0.016013323 -0.025205677 6 1 0.001346364 -0.001474559 0.002156444 7 6 -0.000199626 0.001041478 -0.004433087 8 1 0.000683583 0.000707839 -0.000909515 9 1 -0.000204899 -0.001888279 -0.000180878 10 1 0.000905773 0.000422894 -0.001027951 11 6 0.016584366 0.001272043 0.006713894 12 1 0.001483462 -0.000373180 0.000581734 13 1 0.000895851 0.000144671 0.000347411 14 1 0.001430542 -0.000230542 0.000634431 ------------------------------------------------------------------- Cartesian Forces: Max 0.036572822 RMS 0.009735635 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 = 0.000001188 at pt 29 Maximum DWI gradient std dev = 0.001798297 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 1.89503 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738906 -0.252931 0.490083 2 6 0 1.008057 -0.365919 0.266646 3 1 0 -0.921203 -0.598432 1.507026 4 1 0 1.616477 -0.978846 0.941421 5 7 0 -0.016649 -1.000619 -0.521649 6 1 0 -0.064342 -2.014372 -0.536264 7 6 0 1.635030 0.931783 -0.118359 8 1 0 1.805660 1.533360 0.786559 9 1 0 2.594222 0.822617 -0.637605 10 1 0 0.974658 1.513430 -0.780103 11 6 0 -1.848935 0.619193 -0.078112 12 1 0 -2.748404 0.566852 0.546273 13 1 0 -1.554331 1.670924 -0.159453 14 1 0 -2.129219 0.288769 -1.090770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.764814 0.000000 3 H 1.089393 2.305353 0.000000 4 H 2.505691 1.095982 2.627631 0.000000 5 N 1.450618 1.440235 2.257320 2.192749 0.000000 6 H 2.147347 2.124171 2.629474 2.465973 1.014980 7 C 2.722006 1.491762 3.393783 2.184944 2.573881 8 H 3.123067 2.124556 3.535448 2.524074 3.384268 9 H 3.679432 2.178578 4.356264 2.587388 3.186579 10 H 2.769423 2.151453 3.644889 3.096291 2.714762 11 C 1.521713 3.041662 2.203624 3.949969 2.485515 12 H 2.171010 3.880626 2.370569 4.647312 3.325644 13 H 2.188158 3.300928 2.885824 4.276357 3.103674 14 H 2.173823 3.480473 2.999162 4.445997 2.539561 6 7 8 9 10 6 H 0.000000 7 C 3.426710 0.000000 8 H 4.222934 1.099948 0.000000 9 H 3.889311 1.096167 1.776296 0.000000 10 H 3.685698 1.101049 1.773525 1.766498 0.000000 11 C 3.214084 3.498191 3.865154 4.482862 3.043868 12 H 3.877989 4.448528 4.661692 5.478197 4.064047 13 H 3.992927 3.274147 3.493336 4.261308 2.608792 14 H 3.142555 3.940637 4.533943 4.775065 3.351173 11 12 13 14 11 C 0.000000 12 H 1.096194 0.000000 13 H 1.095239 1.772804 0.000000 14 H 1.101461 1.772183 1.763009 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): 8.4676797 3.7294453 3.0358856 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 117.7649645662 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000064 -0.000486 0.000348 Rot= 1.000000 0.000160 0.000130 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) = 0.582051940054E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=2.01D-02 Max=1.38D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.63D-03 Max=1.91D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=4.03D-04 Max=2.77D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.34D-05 Max=3.98D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=9.97D-06 Max=9.17D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.43D-06 Max=7.26D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.84D-07 Max=1.29D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 12 RMS=2.79D-08 Max=1.36D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=4.31D-09 Max=2.98D-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 6 0.024367460 -0.002514170 0.004284372 2 6 -0.037383948 0.021340532 0.014737879 3 1 -0.002750919 -0.004784315 -0.001811094 4 1 -0.004446340 0.002623558 0.003476140 5 7 -0.003163996 -0.016234388 -0.024708205 6 1 0.001357783 -0.001404453 0.001941808 7 6 -0.000554816 0.001013615 -0.004379120 8 1 0.000730038 0.000734271 -0.000951239 9 1 -0.000254768 -0.002047080 -0.000155722 10 1 0.000954501 0.000442610 -0.001062676 11 6 0.017171039 0.001234980 0.006965535 12 1 0.001534791 -0.000349718 0.000611609 13 1 0.000989448 0.000136140 0.000399857 14 1 0.001449726 -0.000191582 0.000650854 ------------------------------------------------------------------- Cartesian Forces: Max 0.037383948 RMS 0.009799441 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 = 0.000001156 at pt 29 Maximum DWI gradient std dev = 0.001641235 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 2.05295 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730637 -0.253851 0.491454 2 6 0 0.995118 -0.358538 0.271707 3 1 0 -0.932130 -0.617635 1.499759 4 1 0 1.598477 -0.968102 0.955385 5 7 0 -0.017498 -1.005411 -0.528842 6 1 0 -0.058760 -2.020099 -0.528748 7 6 0 1.634772 0.932125 -0.119854 8 1 0 1.808735 1.536418 0.782599 9 1 0 2.593109 0.813926 -0.638209 10 1 0 0.978643 1.515286 -0.784530 11 6 0 -1.842946 0.619616 -0.075681 12 1 0 -2.742039 0.565488 0.548834 13 1 0 -1.550083 1.671464 -0.157706 14 1 0 -2.123264 0.288084 -1.088088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.742836 0.000000 3 H 1.090696 2.299897 0.000000 4 H 2.479951 1.096826 2.612114 0.000000 5 N 1.454102 1.443854 2.258793 2.194470 0.000000 6 H 2.147525 2.124187 2.616204 2.460850 1.015527 7 C 2.715768 1.492746 3.407916 2.183649 2.579014 8 H 3.120616 2.124581 3.559018 2.519263 3.393509 9 H 3.669275 2.180871 4.364354 2.589297 3.183900 10 H 2.771213 2.151075 3.663111 3.094951 2.722423 11 C 1.523751 3.021931 2.200542 3.927765 2.485624 12 H 2.172636 3.859659 2.362162 4.621392 3.324490 13 H 2.190831 3.283801 2.892928 4.256725 3.106802 14 H 2.174409 3.462869 2.989327 4.427769 2.533798 6 7 8 9 10 6 H 0.000000 7 C 3.427955 0.000000 8 H 4.225634 1.099934 0.000000 9 H 3.882794 1.095935 1.776495 0.000000 10 H 3.693316 1.101080 1.773526 1.766301 0.000000 11 C 3.218181 3.492010 3.861599 4.475799 3.044020 12 H 3.878973 4.442751 4.659066 5.471252 4.064905 13 H 3.998670 3.269763 3.490569 4.258203 2.609933 14 H 3.146863 3.933841 4.529727 4.766873 3.349627 11 12 13 14 11 C 0.000000 12 H 1.096046 0.000000 13 H 1.094935 1.772891 0.000000 14 H 1.101571 1.771820 1.762920 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): 8.4337676 3.7478880 3.0488003 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 117.8139877609 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000019 -0.000461 0.000309 Rot= 1.000000 0.000153 0.000122 0.000025 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) = 0.550152832460E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.99D-02 Max=1.29D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.57D-03 Max=1.83D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.79D-04 Max=2.55D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.82D-05 Max=3.75D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=9.16D-06 Max=8.29D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.31D-06 Max=6.04D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.65D-07 Max=1.16D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 12 RMS=2.37D-08 Max=1.08D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=3.47D-09 Max=2.23D-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 6 0.023422630 -0.002871350 0.003760997 2 6 -0.037578106 0.021432362 0.014598243 3 1 -0.002529865 -0.004510241 -0.001860912 4 1 -0.004322775 0.002622051 0.003300453 5 7 -0.002538266 -0.016213785 -0.023925710 6 1 0.001363889 -0.001326354 0.001722322 7 6 -0.000949693 0.000968561 -0.004285546 8 1 0.000769293 0.000751339 -0.000985201 9 1 -0.000307914 -0.002188827 -0.000127391 10 1 0.000992576 0.000454270 -0.001089661 11 6 0.017576267 0.001208850 0.007148267 12 1 0.001567653 -0.000312995 0.000634624 13 1 0.001082500 0.000126815 0.000451983 14 1 0.001451811 -0.000140697 0.000657532 ------------------------------------------------------------------- Cartesian Forces: Max 0.037578106 RMS 0.009720623 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 = 0.000001126 at pt 29 Maximum DWI gradient std dev = 0.001518833 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 2.21087 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722632 -0.254920 0.492658 2 6 0 0.981971 -0.351032 0.276783 3 1 0 -0.942276 -0.635956 1.492218 4 1 0 1.580778 -0.957218 0.968814 5 7 0 -0.018163 -1.010252 -0.535897 6 1 0 -0.053050 -2.025583 -0.521996 7 6 0 1.634365 0.932457 -0.121338 8 1 0 1.812017 1.539589 0.778440 9 1 0 2.591754 0.804519 -0.638706 10 1 0 0.982836 1.517209 -0.789140 11 6 0 -1.836733 0.620041 -0.073152 12 1 0 -2.735456 0.564282 0.551522 13 1 0 -1.545366 1.671975 -0.155711 14 1 0 -2.117222 0.287624 -1.085346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.720904 0.000000 3 H 1.092040 2.293728 0.000000 4 H 2.454719 1.097697 2.596722 0.000000 5 N 1.457645 1.447511 2.259941 2.196265 0.000000 6 H 2.147815 2.124485 2.603621 2.456280 1.016025 7 C 2.709666 1.493808 3.420900 2.182241 2.583955 8 H 3.118714 2.124873 3.581704 2.514709 3.402753 9 H 3.658900 2.182847 4.370947 2.590350 3.180508 10 H 2.773458 2.150934 3.680593 3.093659 2.730236 11 C 1.525425 3.001755 2.197263 3.905486 2.485797 12 H 2.173941 3.838300 2.353927 4.595538 3.323450 13 H 2.193217 3.266044 2.899298 4.236743 3.109861 14 H 2.174703 3.445036 2.979485 4.409582 2.528325 6 7 8 9 10 6 H 0.000000 7 C 3.428979 0.000000 8 H 4.228482 1.099896 0.000000 9 H 3.875318 1.095733 1.776688 0.000000 10 H 3.700784 1.101083 1.773513 1.766118 0.000000 11 C 3.222160 3.485463 3.857999 4.468264 3.044260 12 H 3.880095 4.436624 4.656418 5.463838 4.065851 13 H 4.004136 3.264776 3.487432 4.254589 2.610937 14 H 3.151046 3.926771 4.525488 4.758270 3.348131 11 12 13 14 11 C 0.000000 12 H 1.095915 0.000000 13 H 1.094658 1.772986 0.000000 14 H 1.101686 1.771466 1.762858 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): 8.4005442 3.7669019 3.0619958 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 117.8665220095 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000030 -0.000435 0.000275 Rot= 1.000000 0.000149 0.000113 0.000033 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) = 0.518855436544E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.97D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.52D-03 Max=1.73D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.58D-04 Max=2.33D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.32D-05 Max=3.47D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=8.49D-06 Max=7.24D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.22D-06 Max=5.45D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.51D-07 Max=1.00D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 10 RMS=2.05D-08 Max=9.82D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.95D-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 6 0.021955881 -0.003252027 0.003185796 2 6 -0.037127878 0.021251573 0.014266997 3 1 -0.002281146 -0.004193161 -0.001861990 4 1 -0.004135896 0.002590163 0.003097071 5 7 -0.001841610 -0.015954586 -0.022881681 6 1 0.001367066 -0.001241536 0.001508459 7 6 -0.001369456 0.000910603 -0.004161764 8 1 0.000799714 0.000759009 -0.001011046 9 1 -0.000362930 -0.002307716 -0.000097372 10 1 0.001018136 0.000456535 -0.001108673 11 6 0.017787048 0.001203930 0.007257676 12 1 0.001580530 -0.000262291 0.000649575 13 1 0.001173842 0.000117316 0.000502821 14 1 0.001436699 -0.000077813 0.000654130 ------------------------------------------------------------------- Cartesian Forces: Max 0.037127878 RMS 0.009500797 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 = 0.000001098 at pt 29 Maximum DWI gradient std dev = 0.001433163 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 2.36879 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714980 -0.256169 0.493689 2 6 0 0.968664 -0.343391 0.281874 3 1 0 -0.951649 -0.653448 1.484492 4 1 0 1.563413 -0.946166 0.981760 5 7 0 -0.018624 -1.015139 -0.542823 6 1 0 -0.047140 -2.030860 -0.515917 7 6 0 1.633790 0.932777 -0.122823 8 1 0 1.815518 1.542883 0.774050 9 1 0 2.590122 0.794343 -0.639093 10 1 0 0.987248 1.519186 -0.793970 11 6 0 -1.830273 0.620485 -0.070512 12 1 0 -2.728643 0.563286 0.554346 13 1 0 -1.540102 1.672462 -0.153433 14 1 0 -2.111081 0.287447 -1.082550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.699155 0.000000 3 H 1.093405 2.286925 0.000000 4 H 2.430100 1.098593 2.581465 0.000000 5 N 1.461268 1.451243 2.260833 2.198171 0.000000 6 H 2.148219 2.125060 2.591725 2.452240 1.016478 7 C 2.703775 1.494917 3.432793 2.180707 2.588676 8 H 3.117468 2.125424 3.603584 2.510392 3.411994 9 H 3.648351 2.184433 4.376055 2.590496 3.176326 10 H 2.776244 2.151041 3.697438 3.092433 2.738184 11 C 1.526671 2.981154 2.193838 3.883141 2.486044 12 H 2.174863 3.816593 2.345916 4.569779 3.322561 13 H 2.195270 3.247624 2.904984 4.216359 3.112832 14 H 2.174660 3.427016 2.969725 4.391479 2.523175 6 7 8 9 10 6 H 0.000000 7 C 3.429751 0.000000 8 H 4.231447 1.099835 0.000000 9 H 3.866794 1.095568 1.776878 0.000000 10 H 3.708112 1.101058 1.773493 1.765952 0.000000 11 C 3.226078 3.478505 3.854335 4.460203 3.044583 12 H 3.881433 4.430114 4.653739 5.455910 4.066885 13 H 4.009355 3.259089 3.483849 4.250378 2.611758 14 H 3.155230 3.919386 4.521202 4.749201 3.346656 11 12 13 14 11 C 0.000000 12 H 1.095805 0.000000 13 H 1.094410 1.773091 0.000000 14 H 1.101811 1.771129 1.762823 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): 8.3678987 3.7864837 3.0754568 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 117.9222693087 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000084 -0.000410 0.000246 Rot= 1.000000 0.000146 0.000104 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) = 0.488573563413E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.95D-02 Max=1.17D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.48D-03 Max=1.63D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.41D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=5.03D-05 Max=3.11D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.92D-06 Max=6.16D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.15D-06 Max=5.36D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.40D-07 Max=8.55D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 9 RMS=1.83D-08 Max=9.63D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.58D-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 6 0.019996398 -0.003658984 0.002578670 2 6 -0.036018828 0.020797835 0.013745085 3 1 -0.002019550 -0.003849533 -0.001817301 4 1 -0.003893400 0.002529573 0.002873901 5 7 -0.001092495 -0.015460927 -0.021590787 6 1 0.001368605 -0.001150387 0.001307346 7 6 -0.001797210 0.000845101 -0.004017504 8 1 0.000819562 0.000757509 -0.001028463 9 1 -0.000418091 -0.002397439 -0.000067313 10 1 0.001029142 0.000448243 -0.001119235 11 6 0.017787785 0.001230455 0.007288548 12 1 0.001571756 -0.000196787 0.000655159 13 1 0.001262268 0.000108161 0.000551510 14 1 0.001404057 -0.000002821 0.000640383 ------------------------------------------------------------------- Cartesian Forces: Max 0.036018828 RMS 0.009143230 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 = 0.000001069 at pt 29 Maximum DWI gradient std dev = 0.001388607 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 2.52670 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707786 -0.257640 0.494537 2 6 0 0.955252 -0.335603 0.286980 3 1 0 -0.960286 -0.670195 1.476662 4 1 0 1.546411 -0.934909 0.994288 5 7 0 -0.018856 -1.020064 -0.549626 6 1 0 -0.040936 -2.035960 -0.510416 7 6 0 1.633025 0.933087 -0.124323 8 1 0 1.819254 1.546314 0.769389 9 1 0 2.588173 0.783341 -0.639370 10 1 0 0.991886 1.521197 -0.799065 11 6 0 -1.823541 0.620967 -0.067748 12 1 0 -2.721591 0.562575 0.557308 13 1 0 -1.534189 1.672934 -0.150829 14 1 0 -2.104830 0.287629 -1.079703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.677752 0.000000 3 H 1.094773 2.279601 0.000000 4 H 2.406210 1.099510 2.566376 0.000000 5 N 1.464988 1.455088 2.261535 2.200223 0.000000 6 H 2.148730 2.125899 2.580503 2.448697 1.016892 7 C 2.698187 1.496035 3.443679 2.179037 2.593143 8 H 3.117005 2.126224 3.624774 2.506291 3.421219 9 H 3.637682 2.185542 4.379717 2.589690 3.171265 10 H 2.779668 2.151405 3.713772 3.091290 2.746239 11 C 1.527425 2.960161 2.190322 3.860732 2.486379 12 H 2.175340 3.794599 2.338189 4.544145 3.321871 13 H 2.196942 3.228500 2.910041 4.195502 3.115688 14 H 2.174231 3.408863 2.960137 4.373511 2.518399 6 7 8 9 10 6 H 0.000000 7 C 3.430226 0.000000 8 H 4.234489 1.099750 0.000000 9 H 3.857111 1.095448 1.777067 0.000000 10 H 3.715294 1.101004 1.773475 1.765805 0.000000 11 C 3.230000 3.471091 3.850587 4.451555 3.044974 12 H 3.883083 4.423187 4.651021 5.447419 4.067999 13 H 4.014349 3.252587 3.479714 4.245459 2.612334 14 H 3.159559 3.911640 4.516842 4.739610 3.345160 11 12 13 14 11 C 0.000000 12 H 1.095718 0.000000 13 H 1.094194 1.773211 0.000000 14 H 1.101948 1.770818 1.762812 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): 8.3357054 3.8066269 3.0891593 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 117.9808655070 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000142 -0.000385 0.000222 Rot= 1.000000 0.000145 0.000095 0.000051 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) = 0.459699668653E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.94D-02 Max=1.18D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.45D-03 Max=1.52D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.27D-04 Max=2.09D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.87D-05 Max=3.00D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.44D-06 Max=5.17D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.09D-06 Max=5.22D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.33D-07 Max=7.22D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 9 RMS=1.70D-08 Max=9.14D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.40D-09 Max=8.20D-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 6 0.017591169 -0.004096436 0.001958109 2 6 -0.034254389 0.020070093 0.013036843 3 1 -0.001758829 -0.003494219 -0.001732253 4 1 -0.003603075 0.002441818 0.002637469 5 7 -0.000308043 -0.014738268 -0.020061622 6 1 0.001368679 -0.001052820 0.001123016 7 6 -0.002214226 0.000778210 -0.003862825 8 1 0.000826982 0.000747275 -0.001037171 9 1 -0.000471321 -0.002451181 -0.000039032 10 1 0.001023366 0.000428447 -0.001120629 11 6 0.017560306 0.001298585 0.007234717 12 1 0.001539584 -0.000115644 0.000650039 13 1 0.001346446 0.000099775 0.000597253 14 1 0.001353351 0.000084366 0.000616086 ------------------------------------------------------------------- Cartesian Forces: Max 0.034254389 RMS 0.008654046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001035 at pt 29 Maximum DWI gradient std dev = 0.001390175 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 2.68462 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701175 -0.259394 0.495189 2 6 0 0.941806 -0.327659 0.292096 3 1 0 -0.968249 -0.686309 1.468791 4 1 0 1.529798 -0.923402 1.006467 5 7 0 -0.018826 -1.025021 -0.556299 6 1 0 -0.034332 -2.040902 -0.505401 7 6 0 1.632046 0.933391 -0.125858 8 1 0 1.823236 1.549904 0.764407 9 1 0 2.585861 0.771459 -0.639545 10 1 0 0.996751 1.523218 -0.804478 11 6 0 -1.816511 0.621519 -0.064843 12 1 0 -2.714294 0.562250 0.560411 13 1 0 -1.527495 1.673398 -0.147842 14 1 0 -2.098460 0.288275 -1.076814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.656893 0.000000 3 H 1.096123 2.271905 0.000000 4 H 2.383182 1.100441 2.551509 0.000000 5 N 1.468813 1.459075 2.262105 2.202453 0.000000 6 H 2.149333 2.126981 2.569933 2.445619 1.017273 7 C 2.693020 1.497118 3.453674 2.177221 2.597312 8 H 3.117481 2.127261 3.645435 2.502388 3.430407 9 H 3.626967 2.186077 4.381994 2.587891 3.165228 10 H 2.783845 2.152032 3.729744 3.090245 2.754362 11 C 1.527619 2.938820 2.186777 3.838265 2.486825 12 H 2.175316 3.772400 2.330821 4.518678 3.321449 13 H 2.198176 3.208617 2.914528 4.174068 3.118395 14 H 2.173371 3.390650 2.950812 4.355741 2.514073 6 7 8 9 10 6 H 0.000000 7 C 3.430347 0.000000 8 H 4.237553 1.099643 0.000000 9 H 3.846139 1.095381 1.777261 0.000000 10 H 3.722302 1.100919 1.773468 1.765678 0.000000 11 C 3.233998 3.463168 3.846727 4.442257 3.045417 12 H 3.885171 4.415810 4.648253 5.438319 4.069181 13 H 4.019131 3.245118 3.474888 4.239690 2.612574 14 H 3.164207 3.903481 4.512372 4.729433 3.343588 11 12 13 14 11 C 0.000000 12 H 1.095660 0.000000 13 H 1.094015 1.773348 0.000000 14 H 1.102103 1.770542 1.762826 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): 8.3038216 3.8273195 3.1030663 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 118.0418596073 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000204 -0.000357 0.000202 Rot= 1.000000 0.000146 0.000085 0.000062 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) = 0.432596668289E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.92D-02 Max=1.19D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.43D-03 Max=1.41D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.18D-04 Max=2.11D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.72D-05 Max=2.94D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.03D-06 Max=4.68D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.04D-06 Max=5.02D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.28D-07 Max=6.07D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.63D-08 Max=8.24D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.31D-09 Max=8.40D-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 6 0.014811875 -0.004568762 0.001341422 2 6 -0.031862788 0.019067938 0.012152846 3 1 -0.001511274 -0.003140227 -0.001614283 4 1 -0.003272862 0.002328294 0.002393033 5 7 0.000495043 -0.013794755 -0.018300904 6 1 0.001366326 -0.000948710 0.000956751 7 6 -0.002600388 0.000716464 -0.003707988 8 1 0.000819986 0.000728908 -0.001036894 9 1 -0.000520152 -0.002461696 -0.000014528 10 1 0.000998423 0.000396476 -0.001111911 11 6 0.017084670 0.001418149 0.007089094 12 1 0.001482393 -0.000018217 0.000632955 13 1 0.001424776 0.000092473 0.000639255 14 1 0.001283972 0.000183666 0.000581154 ------------------------------------------------------------------- Cartesian Forces: Max 0.031862788 RMS 0.008043895 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 = 0.000000987 at pt 29 Maximum DWI gradient std dev = 0.001442723 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 2.84253 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695297 -0.261511 0.495629 2 6 0 0.928413 -0.319553 0.297215 3 1 0 -0.975636 -0.701938 1.460924 4 1 0 1.513612 -0.911591 1.018369 5 7 0 -0.018489 -1.029996 -0.562823 6 1 0 -0.027197 -2.045694 -0.500790 7 6 0 1.630825 0.933695 -0.127454 8 1 0 1.827473 1.553685 0.759039 9 1 0 2.583134 0.758655 -0.639629 10 1 0 1.001832 1.525212 -0.810274 11 6 0 -1.809161 0.622183 -0.061781 12 1 0 -2.706756 0.562453 0.563649 13 1 0 -1.519850 1.673868 -0.144397 14 1 0 -2.091972 0.289527 -1.073894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.636817 0.000000 3 H 1.097433 2.264031 0.000000 4 H 2.361173 1.101377 2.536959 0.000000 5 N 1.472739 1.463222 2.262588 2.204886 0.000000 6 H 2.150004 2.128278 2.559988 2.442974 1.017627 7 C 2.688419 1.498118 3.462929 2.175254 2.601128 8 H 3.119085 2.128523 3.665773 2.498669 3.439521 9 H 3.616305 2.185935 4.382978 2.585064 3.158103 10 H 2.788909 2.152924 3.745520 3.089315 2.762495 11 C 1.527191 2.917199 2.183275 3.815757 2.487418 12 H 2.174743 3.750116 2.323911 4.493448 3.321387 13 H 2.198911 3.187904 2.918505 4.151928 3.120905 14 H 2.172037 3.372483 2.941855 4.338258 2.510312 6 7 8 9 10 6 H 0.000000 7 C 3.430040 0.000000 8 H 4.240577 1.099512 0.000000 9 H 3.833729 1.095379 1.777462 0.000000 10 H 3.729082 1.100803 1.773482 1.765573 0.000000 11 C 3.238162 3.454685 3.842726 4.432244 3.045879 12 H 3.887865 4.407953 4.645422 5.428564 4.070405 13 H 4.023701 3.236494 3.469180 4.232889 2.612349 14 H 3.169385 3.894857 4.507747 4.718610 3.341861 11 12 13 14 11 C 0.000000 12 H 1.095631 0.000000 13 H 1.093876 1.773504 0.000000 14 H 1.102278 1.770309 1.762863 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): 8.2720866 3.8485380 3.1171190 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 118.1046756165 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000270 -0.000327 0.000185 Rot= 1.000000 0.000147 0.000075 0.000074 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) = 0.407584274918E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.90D-02 Max=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.41D-03 Max=1.37D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.11D-04 Max=2.11D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.59D-05 Max=2.86D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.78D-06 Max=4.54D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.00D-06 Max=4.79D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.25D-07 Max=5.25D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.60D-08 Max=7.03D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=8.47D-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 6 0.011763158 -0.005077825 0.000745054 2 6 -0.028905947 0.017794209 0.011113443 3 1 -0.001287344 -0.002798560 -0.001472508 4 1 -0.002911202 0.002190376 0.002144838 5 7 0.001298912 -0.012643927 -0.016319530 6 1 0.001359468 -0.000838341 0.000807535 7 6 -0.002934945 0.000666202 -0.003563106 8 1 0.000796475 0.000703140 -0.001027341 9 1 -0.000561726 -0.002421604 0.000004047 10 1 0.000951845 0.000352029 -0.001091944 11 6 0.016341563 0.001597813 0.006844190 12 1 0.001399074 0.000095544 0.000602927 13 1 0.001495182 0.000086409 0.000676640 14 1 0.001195487 0.000294535 0.000535754 ------------------------------------------------------------------- Cartesian Forces: Max 0.028905947 RMS 0.007330044 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 = 0.000000918 at pt 29 Maximum DWI gradient std dev = 0.001546805 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15790 NET REACTION COORDINATE UP TO THIS POINT = 3.00043 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690327 -0.264104 0.495834 2 6 0 0.915182 -0.311290 0.302329 3 1 0 -0.982578 -0.717262 1.453086 4 1 0 1.497908 -0.899421 1.030066 5 7 0 -0.017785 -1.034968 -0.569156 6 1 0 -0.019381 -2.050330 -0.496520 7 6 0 1.629330 0.934011 -0.129150 8 1 0 1.831961 1.557696 0.753204 9 1 0 2.579934 0.744914 -0.639650 10 1 0 1.007096 1.527125 -0.816525 11 6 0 -1.801477 0.623019 -0.058545 12 1 0 -2.698995 0.563380 0.567010 13 1 0 -1.511033 1.674356 -0.140394 14 1 0 -2.085379 0.291581 -1.070965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.617817 0.000000 3 H 1.098678 2.256224 0.000000 4 H 2.340386 1.102302 2.522883 0.000000 5 N 1.476735 1.467523 2.263012 2.207535 0.000000 6 H 2.150706 2.129748 2.550643 2.440743 1.017958 7 C 2.684566 1.498985 3.471633 2.173138 2.604510 8 H 3.122041 2.129997 3.686042 2.495129 3.448494 9 H 3.605835 2.185015 4.382806 2.581195 3.149777 10 H 2.795002 2.154079 3.761278 3.088515 2.770541 11 C 1.526099 2.895410 2.179903 3.793262 2.488212 12 H 2.173602 3.727919 2.317598 4.468580 3.321818 13 H 2.199085 3.166278 2.922034 4.128927 3.123150 14 H 2.170211 3.354512 2.933388 4.321199 2.507286 6 7 8 9 10 6 H 0.000000 7 C 3.429213 0.000000 8 H 4.243481 1.099360 0.000000 9 H 3.819726 1.095452 1.777673 0.000000 10 H 3.735538 1.100656 1.773524 1.765490 0.000000 11 C 3.242604 3.445597 3.838546 4.421459 3.046313 12 H 3.891389 4.399591 4.642510 5.418124 4.071620 13 H 4.028044 3.226472 3.462332 4.224823 2.611476 14 H 3.175355 3.885717 4.502910 4.707088 3.339867 11 12 13 14 11 C 0.000000 12 H 1.095635 0.000000 13 H 1.093785 1.773680 0.000000 14 H 1.102473 1.770131 1.762925 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): 8.2403179 3.8702366 3.1312260 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 118.1685530271 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000340 -0.000290 0.000169 Rot= 1.000000 0.000149 0.000065 0.000088 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) = 0.384918104259E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.89D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.37D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.07D-04 Max=2.10D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.46D-05 Max=2.75D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.71D-06 Max=4.31D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.80D-07 Max=4.56D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.22D-07 Max=5.29D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=1.57D-08 Max=6.86D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=8.70D-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 6 0.008590056 -0.005618045 0.000184979 2 6 -0.025489355 0.016259359 0.009952733 3 1 -0.001095224 -0.002478041 -0.001317388 4 1 -0.002527647 0.002029676 0.001896515 5 7 0.002082494 -0.011309154 -0.014141098 6 1 0.001344945 -0.000722871 0.000672632 7 6 -0.003198169 0.000632604 -0.003437245 8 1 0.000754333 0.000670826 -0.001008193 9 1 -0.000592874 -0.002324144 0.000014483 10 1 0.000881283 0.000295351 -0.001059491 11 6 0.015317532 0.001843118 0.006493547 12 1 0.001289723 0.000224375 0.000559623 13 1 0.001554806 0.000081503 0.000708352 14 1 0.001088100 0.000415441 0.000480550 ------------------------------------------------------------------- Cartesian Forces: Max 0.025489355 RMS 0.006538593 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 = 0.000000821 at pt 33 Maximum DWI gradient std dev = 0.001697280 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 3.15831 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686463 -0.267321 0.495774 2 6 0 0.902256 -0.302903 0.307425 3 1 0 -0.989253 -0.732497 1.445272 4 1 0 1.482783 -0.886847 1.041620 5 7 0 -0.016636 -1.039899 -0.575221 6 1 0 -0.010719 -2.054788 -0.492556 7 6 0 1.627527 0.934354 -0.130995 8 1 0 1.836672 1.561990 0.746808 9 1 0 2.576200 0.730286 -0.639652 10 1 0 1.012469 1.528877 -0.823309 11 6 0 -1.793470 0.624111 -0.055126 12 1 0 -2.691059 0.565304 0.570467 13 1 0 -1.500772 1.674882 -0.135707 14 1 0 -2.078721 0.294701 -1.068060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600241 0.000000 3 H 1.099826 2.248790 0.000000 4 H 2.321075 1.103197 2.509527 0.000000 5 N 1.480734 1.471934 2.263376 2.210398 0.000000 6 H 2.151386 2.131335 2.541881 2.438919 1.018267 7 C 2.681681 1.499678 3.480021 2.170886 2.607352 8 H 3.126597 2.131670 3.706532 2.491777 3.457216 9 H 3.595745 2.183237 4.381678 2.576306 3.140144 10 H 2.802263 2.155487 3.777190 3.087859 2.778348 11 C 1.524338 2.873628 2.176774 3.770900 2.489290 12 H 2.171922 3.706061 2.312080 4.444286 3.322922 13 H 2.198641 3.143652 2.925170 4.104894 3.125039 14 H 2.167908 3.336962 2.925563 4.304778 2.505242 6 7 8 9 10 6 H 0.000000 7 C 3.427760 0.000000 8 H 4.246170 1.099185 0.000000 9 H 3.804001 1.095608 1.777894 0.000000 10 H 3.741519 1.100478 1.773605 1.765427 0.000000 11 C 3.247468 3.435874 3.834142 4.409871 3.046638 12 H 3.896039 4.390721 4.639485 5.406998 4.072739 13 H 4.032125 3.214757 3.453999 4.215202 2.609693 14 H 3.182442 3.876018 4.497785 4.694843 3.337446 11 12 13 14 11 C 0.000000 12 H 1.095669 0.000000 13 H 1.093748 1.773874 0.000000 14 H 1.102685 1.770016 1.763011 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): 8.2083105 3.8923295 3.1452445 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 118.2324603354 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000412 -0.000243 0.000151 Rot= 1.000000 0.000151 0.000054 0.000104 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) = 0.364763749580E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.87D-02 Max=1.26D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.37D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.05D-04 Max=2.07D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.34D-05 Max=2.62D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.71D-06 Max=4.05D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.72D-07 Max=4.34D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.21D-07 Max=5.31D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.55D-08 Max=6.83D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.15D-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 6 0.005480075 -0.006168512 -0.000323097 2 6 -0.021770402 0.014488297 0.008722179 3 1 -0.000940173 -0.002185016 -0.001160259 4 1 -0.002133738 0.001848525 0.001651716 5 7 0.002819104 -0.009829931 -0.011813431 6 1 0.001318629 -0.000604859 0.000548434 7 6 -0.003374514 0.000618245 -0.003336633 8 1 0.000691700 0.000632980 -0.000979122 9 1 -0.000610357 -0.002164747 0.000014754 10 1 0.000784962 0.000227522 -0.001013428 11 6 0.014014938 0.002152636 0.006034811 12 1 0.001156752 0.000364557 0.000503919 13 1 0.001599600 0.000077278 0.000733023 14 1 0.000963423 0.000543025 0.000417134 ------------------------------------------------------------------- Cartesian Forces: Max 0.021770402 RMS 0.005706206 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 = 0.000000699 at pt 33 Maximum DWI gradient std dev = 0.001879318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15786 NET REACTION COORDINATE UP TO THIS POINT = 3.31616 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683910 -0.271344 0.495408 2 6 0 0.889818 -0.294466 0.312489 3 1 0 -0.995887 -0.747880 1.437447 4 1 0 1.468392 -0.873861 1.053063 5 7 0 -0.014944 -1.044729 -0.580899 6 1 0 -0.001048 -2.059025 -0.488909 7 6 0 1.625379 0.934743 -0.133054 8 1 0 1.841523 1.566624 0.739748 9 1 0 2.571885 0.714939 -0.639714 10 1 0 1.017801 1.530351 -0.830692 11 6 0 -1.785192 0.625573 -0.051528 12 1 0 -2.683032 0.568573 0.573975 13 1 0 -1.488751 1.675465 -0.130185 14 1 0 -2.072079 0.299233 -1.065234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584491 0.000000 3 H 1.100842 2.242096 0.000000 4 H 2.303565 1.104036 2.497257 0.000000 5 N 1.484613 1.476357 2.263645 2.213440 0.000000 6 H 2.151973 2.132967 2.533704 2.437528 1.018554 7 C 2.680004 1.500171 3.488370 2.168540 2.609508 8 H 3.132992 2.133530 3.727548 2.488647 3.465508 9 H 3.586287 2.180582 4.379890 2.570501 3.129149 10 H 2.810777 2.157128 3.793380 3.087362 2.785677 11 C 1.521980 2.852132 2.174034 3.748898 2.490766 12 H 2.169821 3.684897 2.307616 4.420912 3.324931 13 H 2.197544 3.119965 2.927966 4.079686 3.126452 14 H 2.165219 3.320155 2.918569 4.289320 2.504519 6 7 8 9 10 6 H 0.000000 7 C 3.425571 0.000000 8 H 4.248529 1.098989 0.000000 9 H 3.786502 1.095852 1.778120 0.000000 10 H 3.746797 1.100272 1.773730 1.765374 0.000000 11 C 3.252928 3.425525 3.829460 4.397507 3.046718 12 H 3.902184 4.381366 4.636290 5.395240 4.073607 13 H 4.035884 3.201012 3.443742 4.203687 2.606640 14 H 3.191034 3.865750 4.492274 4.681909 3.334370 11 12 13 14 11 C 0.000000 12 H 1.095728 0.000000 13 H 1.093772 1.774080 0.000000 14 H 1.102905 1.769976 1.763123 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): 8.1758405 3.9146678 3.1589625 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 118.2950069095 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000483 -0.000182 0.000128 Rot= 1.000000 0.000149 0.000043 0.000122 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) = 0.347167666781E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.86D-02 Max=1.27D-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=3.05D-04 Max=2.04D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.29D-05 Max=2.50D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.75D-06 Max=3.80D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.68D-07 Max=4.14D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.20D-07 Max=5.24D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.53D-08 Max=6.74D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.09D-09 Max=9.30D-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 6 0.002651519 -0.006682898 -0.000764218 2 6 -0.017958866 0.012529799 0.007491377 3 1 -0.000823585 -0.001922844 -0.001012419 4 1 -0.001743935 0.001650686 0.001414974 5 7 0.003474648 -0.008268896 -0.009421580 6 1 0.001275788 -0.000488659 0.000431798 7 6 -0.003457982 0.000621041 -0.003261529 8 1 0.000607613 0.000590885 -0.000939886 9 1 -0.000611435 -0.001943838 0.000003520 10 1 0.000662579 0.000150863 -0.000953176 11 6 0.012467789 0.002511826 0.005475108 12 1 0.001006342 0.000508400 0.000438622 13 1 0.001623936 0.000072663 0.000748829 14 1 0.000825589 0.000670971 0.000348580 ------------------------------------------------------------------- Cartesian Forces: Max 0.017958866 RMS 0.004879759 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 = 0.000000548 at pt 33 Maximum DWI gradient std dev = 0.002065909 at pt 36 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 = 0.15782 NET REACTION COORDINATE UP TO THIS POINT = 3.47398 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682835 -0.276359 0.494694 2 6 0 0.878090 -0.286124 0.317508 3 1 0 -1.002747 -0.763634 1.429537 4 1 0 1.454963 -0.860532 1.064387 5 7 0 -0.012603 -1.049370 -0.586025 6 1 0 0.009742 -2.062982 -0.485652 7 6 0 1.622848 0.935200 -0.135400 8 1 0 1.846349 1.571652 0.731938 9 1 0 2.566964 0.699231 -0.639952 10 1 0 1.022829 1.531384 -0.838705 11 6 0 -1.776756 0.627541 -0.047781 12 1 0 -2.675047 0.573594 0.577469 13 1 0 -1.474666 1.676124 -0.123675 14 1 0 -2.065586 0.305573 -1.062559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570980 0.000000 3 H 1.101686 2.236554 0.000000 4 H 2.288228 1.104787 2.486576 0.000000 5 N 1.488191 1.480626 2.263740 2.216590 0.000000 6 H 2.152385 2.134553 2.526141 2.436630 1.018814 7 C 2.679752 1.500474 3.496972 2.166178 2.610802 8 H 3.141370 2.135559 3.749341 2.485805 3.473110 9 H 3.577764 2.177143 4.377853 2.564017 3.116839 10 H 2.820492 2.158961 3.809854 3.087031 2.792178 11 C 1.519203 2.831330 2.171848 3.727638 2.492784 12 H 2.167528 3.664898 2.304514 4.398953 3.328113 13 H 2.195806 3.095242 2.930459 4.053250 3.127253 14 H 2.162332 3.304530 2.912623 4.275274 2.505533 6 7 8 9 10 6 H 0.000000 7 C 3.422555 0.000000 8 H 4.250437 1.098772 0.000000 9 H 3.767362 1.096179 1.778339 0.000000 10 H 3.751061 1.100044 1.773902 1.765314 0.000000 11 C 3.259175 3.414621 3.824421 4.384485 3.046337 12 H 3.910224 4.371595 4.632818 5.382990 4.073966 13 H 4.039233 3.184917 3.431054 4.189944 2.601865 14 H 3.201540 3.854945 4.486247 4.668413 3.330320 11 12 13 14 11 C 0.000000 12 H 1.095799 0.000000 13 H 1.093866 1.774286 0.000000 14 H 1.103114 1.770019 1.763264 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): 8.1426841 3.9370252 3.1720942 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 118.3544347767 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000545 -0.000100 0.000096 Rot= 1.000000 0.000142 0.000030 0.000142 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) = 0.332035365805E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=1.84D-02 Max=1.28D-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=3.06D-04 Max=2.00D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.25D-05 Max=2.37D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.78D-06 Max=3.58D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.66D-07 Max=3.96D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.19D-07 Max=5.10D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.52D-08 Max=6.58D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=8.08D-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 6 0.000318564 -0.007082706 -0.001126164 2 6 -0.014299749 0.010465833 0.006341558 3 1 -0.000741893 -0.001691243 -0.000883409 4 1 -0.001375907 0.001442216 0.001192493 5 7 0.004008413 -0.006715249 -0.007095459 6 1 0.001211972 -0.000380323 0.000321868 7 6 -0.003458964 0.000632338 -0.003202160 8 1 0.000503123 0.000546250 -0.000890550 9 1 -0.000594853 -0.001670705 -0.000019027 10 1 0.000516716 0.000069350 -0.000879397 11 6 0.010760041 0.002886251 0.004837939 12 1 0.000849600 0.000642999 0.000369022 13 1 0.001620597 0.000065935 0.000753418 14 1 0.000682340 0.000789051 0.000279869 ------------------------------------------------------------------- Cartesian Forces: Max 0.014299749 RMS 0.004111196 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 = 0.000000381 at pt 33 Maximum DWI gradient std dev = 0.002223318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15777 NET REACTION COORDINATE UP TO THIS POINT = 3.63175 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683304 -0.282495 0.493589 2 6 0 0.867314 -0.278102 0.322477 3 1 0 -1.010104 -0.779904 1.421438 4 1 0 1.442772 -0.847044 1.075528 5 7 0 -0.009525 -1.053718 -0.590415 6 1 0 0.021630 -2.066592 -0.482908 7 6 0 1.619902 0.935745 -0.138100 8 1 0 1.850864 1.577109 0.723346 9 1 0 2.561462 0.683751 -0.640520 10 1 0 1.027150 1.531769 -0.847302 11 6 0 -1.768337 0.630154 -0.043946 12 1 0 -2.667261 0.580726 0.580878 13 1 0 -1.458338 1.676869 -0.116065 14 1 0 -2.059420 0.314090 -1.060119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560038 0.000000 3 H 1.102323 2.232537 0.000000 4 H 2.275427 1.105411 2.478056 0.000000 5 N 1.491251 1.484520 2.263556 2.219740 0.000000 6 H 2.152553 2.136006 2.519241 2.436322 1.019040 7 C 2.681026 1.500648 3.506072 2.163933 2.611050 8 H 3.151654 2.137726 3.771999 2.483362 3.479693 9 H 3.570482 2.173168 4.376076 2.557269 3.103431 10 H 2.831112 2.160917 3.826410 3.086870 2.797396 11 C 1.516301 2.811735 2.170375 3.707635 2.495491 12 H 2.165376 3.646585 2.303047 4.378993 3.332702 13 H 2.193504 3.069672 2.932671 4.025726 3.127327 14 H 2.159541 3.290598 2.907922 4.263165 2.508704 6 7 8 9 10 6 H 0.000000 7 C 3.418683 0.000000 8 H 4.251788 1.098536 0.000000 9 H 3.746996 1.096568 1.778529 0.000000 10 H 3.753938 1.099803 1.774118 1.765221 0.000000 11 C 3.266361 3.403295 3.818911 4.371034 3.045166 12 H 3.920469 4.361506 4.628880 5.370473 4.073433 13 H 4.042076 3.166277 3.415462 4.173743 2.594882 14 H 3.214280 3.843694 4.479541 4.654596 3.324898 11 12 13 14 11 C 0.000000 12 H 1.095862 0.000000 13 H 1.094035 1.774473 0.000000 14 H 1.103283 1.770152 1.763436 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): 8.1086598 3.9591293 3.1843240 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 118.4088760982 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000588 0.000003 0.000051 Rot= 1.000000 0.000128 0.000015 0.000161 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) = 0.319134522443E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.84D-02 Max=1.28D-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=3.07D-04 Max=1.97D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.23D-05 Max=2.26D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.82D-06 Max=3.40D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.73D-07 Max=3.81D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.19D-07 Max=4.91D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=6.39D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.01D-09 Max=7.82D-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 6 -0.001367219 -0.007266813 -0.001402516 2 6 -0.011029027 0.008412282 0.005346955 3 1 -0.000686119 -0.001486008 -0.000778575 4 1 -0.001048774 0.001231844 0.000992026 5 7 0.004379636 -0.005276002 -0.004997284 6 1 0.001124621 -0.000286442 0.000221625 7 6 -0.003408158 0.000637222 -0.003136299 8 1 0.000382638 0.000501237 -0.000831884 9 1 -0.000562165 -0.001366427 -0.000050158 10 1 0.000354464 -0.000011407 -0.000794722 11 6 0.009031298 0.003220649 0.004166768 12 1 0.000701729 0.000751011 0.000302443 13 1 0.001582066 0.000055229 0.000744124 14 1 0.000545008 0.000883623 0.000217496 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029027 RMS 0.003444920 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 = 0.000000225 at pt 33 Maximum DWI gradient std dev = 0.002341293 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15773 NET REACTION COORDINATE UP TO THIS POINT = 3.78948 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685207 -0.289728 0.492066 2 6 0 0.857689 -0.270679 0.327409 3 1 0 -1.018159 -0.796677 1.413034 4 1 0 1.432058 -0.833696 1.086399 5 7 0 -0.005676 -1.057678 -0.593928 6 1 0 0.034399 -2.069812 -0.480803 7 6 0 1.616503 0.936376 -0.141188 8 1 0 1.854674 1.582994 0.714025 9 1 0 2.555451 0.669241 -0.641574 10 1 0 1.030253 1.531289 -0.856335 11 6 0 -1.760129 0.633503 -0.040110 12 1 0 -2.659793 0.590127 0.584159 13 1 0 -1.439848 1.677696 -0.107348 14 1 0 -2.053745 0.324978 -1.057979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551775 0.000000 3 H 1.102740 2.230261 0.000000 4 H 2.265379 1.105872 2.472170 0.000000 5 N 1.493618 1.487827 2.262994 2.222779 0.000000 6 H 2.152442 2.137263 2.513040 2.436710 1.019224 7 C 2.683694 1.500787 3.515753 2.161977 2.610113 8 H 3.163439 2.139989 3.795341 2.481462 3.484938 9 H 3.564636 2.169048 4.375045 2.550828 3.089319 10 H 2.842023 2.162895 3.842584 3.086878 2.800849 11 C 1.513613 2.793849 2.169692 3.689411 2.498983 12 H 2.163704 3.630370 2.303306 4.361508 3.338785 13 H 2.190784 3.043658 2.934604 3.997494 3.126640 14 H 2.157174 3.278804 2.904557 4.253434 2.514293 6 7 8 9 10 6 H 0.000000 7 C 3.414023 0.000000 8 H 4.252529 1.098285 0.000000 9 H 3.726119 1.096982 1.778674 0.000000 10 H 3.755087 1.099567 1.774366 1.765072 0.000000 11 C 3.274515 3.391695 3.812749 4.357438 3.042774 12 H 3.932949 4.351174 4.624182 5.357933 4.071516 13 H 4.044340 3.145152 3.396689 4.155092 2.585307 14 H 3.229318 3.832106 4.471951 4.640754 3.317663 11 12 13 14 11 C 0.000000 12 H 1.095896 0.000000 13 H 1.094276 1.774613 0.000000 14 H 1.103383 1.770371 1.763637 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): 8.0736760 3.9807853 3.1954304 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 118.4570406728 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000600 0.000120 -0.000003 Rot= 1.000000 0.000106 0.000000 0.000175 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) = 0.308141109854E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.84D-02 Max=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.39D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.08D-04 Max=1.94D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.21D-05 Max=2.16D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.86D-06 Max=3.43D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.79D-07 Max=3.69D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.71D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.49D-08 Max=6.20D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.98D-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 6 -0.002372188 -0.007149324 -0.001594213 2 6 -0.008309453 0.006498543 0.004547442 3 1 -0.000643453 -0.001300049 -0.000697117 4 1 -0.000778130 0.001029853 0.000820638 5 7 0.004560425 -0.004048443 -0.003275616 6 1 0.001014946 -0.000211810 0.000137288 7 6 -0.003349135 0.000619797 -0.003033622 8 1 0.000254335 0.000457985 -0.000765705 9 1 -0.000518499 -0.001061375 -0.000084186 10 1 0.000187827 -0.000085185 -0.000703759 11 6 0.007446285 0.003453288 0.003516649 12 1 0.000577412 0.000815507 0.000246007 13 1 0.001503767 0.000040057 0.000718759 14 1 0.000425859 0.000941156 0.000167436 ------------------------------------------------------------------- Cartesian Forces: Max 0.008309453 RMS 0.002900973 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 = 0.000000107 at pt 33 Maximum DWI gradient std dev = 0.002484768 at pt 36 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 = 0.15771 NET REACTION COORDINATE UP TO THIS POINT = 3.94719 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688249 -0.297837 0.490122 2 6 0 0.849297 -0.264107 0.332343 3 1 0 -1.026974 -0.813761 1.404229 4 1 0 1.422898 -0.820823 1.096943 5 7 0 -0.001105 -1.061211 -0.596539 6 1 0 0.047645 -2.072647 -0.479380 7 6 0 1.612592 0.937072 -0.144637 8 1 0 1.857345 1.589281 0.704113 9 1 0 2.549009 0.656380 -0.643219 10 1 0 1.031629 1.529770 -0.865588 11 6 0 -1.752252 0.637592 -0.036356 12 1 0 -2.652641 0.601619 0.587326 13 1 0 -1.419589 1.678589 -0.097655 14 1 0 -2.048629 0.338140 -1.056144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545988 0.000000 3 H 1.102953 2.229675 0.000000 4 H 2.258028 1.106149 2.469079 0.000000 5 N 1.495239 1.490430 2.262016 2.225636 0.000000 6 H 2.152074 2.138307 2.507505 2.437864 1.019364 7 C 2.687339 1.500987 3.525864 2.160486 2.607944 8 H 3.176012 2.142293 3.818910 2.480254 3.488645 9 H 3.560173 2.165188 4.375045 2.545274 3.074960 10 H 2.852381 2.164781 3.857727 3.087055 2.802162 11 C 1.511393 2.777959 2.169733 3.673271 2.503249 12 H 2.162708 3.616360 2.305087 4.346616 3.346220 13 H 2.187829 3.017748 2.936258 3.969113 3.125298 14 H 2.155467 3.269338 2.902428 4.246232 2.522257 6 7 8 9 10 6 H 0.000000 7 C 3.408742 0.000000 8 H 4.252691 1.098023 0.000000 9 H 3.705570 1.097383 1.778766 0.000000 10 H 3.754302 1.099354 1.774629 1.764852 0.000000 11 C 3.283488 3.379880 3.805679 4.343902 3.038684 12 H 3.947290 4.340566 4.618342 5.345503 4.067710 13 H 4.046017 3.121886 3.374774 4.134286 2.573001 14 H 3.246369 3.820224 4.463238 4.627101 3.308215 11 12 13 14 11 C 0.000000 12 H 1.095889 0.000000 13 H 1.094576 1.774677 0.000000 14 H 1.103394 1.770662 1.763858 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): 8.0377240 4.0020605 3.2054410 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 118.4990633328 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000571 0.000239 -0.000059 Rot= 1.000000 0.000079 -0.000017 0.000184 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) = 0.298721352868E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.84D-02 Max=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.39D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.09D-04 Max=1.91D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.20D-05 Max=2.10D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.89D-06 Max=3.44D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.82D-07 Max=3.59D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.54D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.49D-08 Max=6.04D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.94D-09 Max=7.29D-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 6 -0.002786181 -0.006709502 -0.001706581 2 6 -0.006184482 0.004827405 0.003931412 3 1 -0.000601376 -0.001126110 -0.000632721 4 1 -0.000569819 0.000845138 0.000680893 5 7 0.004547516 -0.003085214 -0.002003993 6 1 0.000888635 -0.000157432 0.000074604 7 6 -0.003317084 0.000572371 -0.002868542 8 1 0.000128275 0.000417655 -0.000694654 9 1 -0.000471227 -0.000784967 -0.000113751 10 1 0.000031302 -0.000146957 -0.000611788 11 6 0.006129215 0.003543240 0.002932665 12 1 0.000484101 0.000827636 0.000203365 13 1 0.001387823 0.000022753 0.000676848 14 1 0.000333302 0.000953983 0.000132242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709502 RMS 0.002468152 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 = 0.000000043 at pt 27 Maximum DWI gradient std dev = 0.002780807 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15774 NET REACTION COORDINATE UP TO THIS POINT = 4.10493 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692031 -0.306461 0.487772 2 6 0 0.842074 -0.258540 0.337332 3 1 0 -1.036463 -0.830853 1.394970 4 1 0 1.415168 -0.808693 1.107176 5 7 0 0.004079 -1.064358 -0.598356 6 1 0 0.060895 -2.075164 -0.478559 7 6 0 1.608077 0.937795 -0.148370 8 1 0 1.858496 1.595941 0.693774 9 1 0 2.542172 0.645567 -0.645467 10 1 0 1.030896 1.527109 -0.874852 11 6 0 -1.744687 0.642350 -0.032731 12 1 0 -2.645662 0.614731 0.590451 13 1 0 -1.398137 1.679543 -0.087212 14 1 0 -2.043990 0.353228 -1.054557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542209 0.000000 3 H 1.103008 2.230480 0.000000 4 H 2.253040 1.106239 2.468565 0.000000 5 N 1.496212 1.492344 2.260663 2.228312 0.000000 6 H 2.151512 2.139169 2.502521 2.439787 1.019465 7 C 2.691347 1.501294 3.536044 2.159590 2.604595 8 H 3.188536 2.144589 3.842107 2.479859 3.490795 9 H 3.556776 2.161859 4.376051 2.541016 3.060715 10 H 2.861329 2.166469 3.871182 3.087405 2.801161 11 C 1.509718 2.764034 2.170308 3.659180 2.508179 12 H 2.162363 3.604300 2.307918 4.333992 3.354658 13 H 2.184812 2.992482 2.937645 3.941138 3.123535 14 H 2.154475 3.262053 2.901265 4.241336 2.532243 6 7 8 9 10 6 H 0.000000 7 C 3.403046 0.000000 8 H 4.252381 1.097757 0.000000 9 H 3.686051 1.097741 1.778817 0.000000 10 H 3.751576 1.099184 1.774894 1.764565 0.000000 11 C 3.292988 3.367742 3.797376 4.330428 3.032462 12 H 3.962798 4.329495 4.610953 5.333111 4.061604 13 H 4.047190 3.096975 3.350013 4.111786 2.558088 14 H 3.264874 3.807951 4.453133 4.613643 3.296243 11 12 13 14 11 C 0.000000 12 H 1.095845 0.000000 13 H 1.094913 1.774647 0.000000 14 H 1.103315 1.771001 1.764085 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): 8.0007958 4.0233779 3.2146819 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 118.5367508085 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000507 0.000345 -0.000109 Rot= 1.000000 0.000052 -0.000033 0.000184 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) = 0.290603345175E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.39D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.10D-04 Max=1.89D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.20D-05 Max=2.05D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.91D-06 Max=3.43D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.84D-07 Max=3.51D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.42D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.48D-08 Max=5.93D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.91D-09 Max=7.03D-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 6 -0.002768480 -0.006007903 -0.001744369 2 6 -0.004590042 0.003444365 0.003447234 3 1 -0.000551977 -0.000959722 -0.000576982 4 1 -0.000417904 0.000682433 0.000568896 5 7 0.004361786 -0.002380995 -0.001155865 6 1 0.000754338 -0.000120758 0.000034885 7 6 -0.003318859 0.000501096 -0.002632700 8 1 0.000013076 0.000379962 -0.000621237 9 1 -0.000426372 -0.000554434 -0.000132652 10 1 -0.000102548 -0.000193985 -0.000523003 11 6 0.005115172 0.003487691 0.002432235 12 1 0.000419200 0.000790930 0.000173118 13 1 0.001243764 0.000007535 0.000620460 14 1 0.000268847 0.000923785 0.000109981 ------------------------------------------------------------------- Cartesian Forces: Max 0.006007903 RMS 0.002117148 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 = 0.000000023 at pt 25 Maximum DWI gradient std dev = 0.003282953 at pt 72 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 = 0.15778 NET REACTION COORDINATE UP TO THIS POINT = 4.26271 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696156 -0.315221 0.485053 2 6 0 0.835871 -0.254028 0.342418 3 1 0 -1.046438 -0.847622 1.385259 4 1 0 1.408626 -0.797461 1.117151 5 7 0 0.009736 -1.067216 -0.599563 6 1 0 0.073730 -2.077472 -0.478162 7 6 0 1.602834 0.938510 -0.152278 8 1 0 1.857830 1.602959 0.683167 9 1 0 2.534914 0.636908 -0.648228 10 1 0 1.027841 1.523279 -0.883973 11 6 0 -1.737296 0.647672 -0.029251 12 1 0 -2.638637 0.628873 0.593612 13 1 0 -1.376067 1.680583 -0.076269 14 1 0 -2.039620 0.369782 -1.053136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539869 0.000000 3 H 1.102959 2.232255 0.000000 4 H 2.249936 1.106155 2.470170 0.000000 5 N 1.496721 1.493687 2.259036 2.230866 0.000000 6 H 2.150823 2.139897 2.497928 2.442417 1.019534 7 C 2.695068 1.501700 3.545833 2.159343 2.600185 8 H 3.200236 2.146837 3.864331 2.480351 3.491516 9 H 3.553969 2.159142 4.377784 2.538209 3.046790 10 H 2.868185 2.167881 3.882425 3.087932 2.797873 11 C 1.508524 2.751798 2.171181 3.646844 2.513607 12 H 2.162483 3.593719 2.311242 4.323061 3.363669 13 H 2.181879 2.968280 2.938799 3.914009 3.121648 14 H 2.154101 3.256556 2.900733 4.238278 2.543728 6 7 8 9 10 6 H 0.000000 7 C 3.397132 0.000000 8 H 4.251738 1.097490 0.000000 9 H 3.667998 1.098045 1.778851 0.000000 10 H 3.747055 1.099068 1.775150 1.764227 0.000000 11 C 3.302688 3.355025 3.787485 4.316831 3.023777 12 H 3.978686 4.317674 4.601639 5.320514 4.052935 13 H 4.048013 3.070880 3.322778 4.088052 2.540847 14 H 3.284189 3.795058 4.441350 4.600181 3.281538 11 12 13 14 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.095264 1.774519 0.000000 14 H 1.103161 1.771364 1.764305 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): 7.9628004 4.0454169 3.2236627 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 118.5729243174 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000416 0.000429 -0.000144 Rot= 1.000000 0.000029 -0.000047 0.000178 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) = 0.283597045744E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.39D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.10D-04 Max=1.89D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.20D-05 Max=2.02D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.93D-06 Max=3.41D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.85D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.34D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.48D-08 Max=5.89D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=6.79D-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 6 -0.002483554 -0.005153150 -0.001710343 2 6 -0.003410352 0.002341611 0.003033104 3 1 -0.000493326 -0.000800282 -0.000522893 4 1 -0.000308994 0.000542058 0.000476474 5 7 0.004036675 -0.001890988 -0.000637042 6 1 0.000620988 -0.000097639 0.000014534 7 6 -0.003331941 0.000422749 -0.002336654 8 1 -0.000086112 0.000343834 -0.000546958 9 1 -0.000385764 -0.000372148 -0.000138043 10 1 -0.000206103 -0.000225430 -0.000439820 11 6 0.004361237 0.003313598 0.002007431 12 1 0.000373702 0.000718432 0.000150328 13 1 0.001085142 -0.000002430 0.000553866 14 1 0.000228401 0.000859785 0.000096016 ------------------------------------------------------------------- Cartesian Forces: Max 0.005153150 RMS 0.001820249 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.003923116 at pt 72 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 = 0.15781 NET REACTION COORDINATE UP TO THIS POINT = 4.42053 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700293 -0.323800 0.482021 2 6 0 0.830522 -0.250557 0.347603 3 1 0 -1.056676 -0.863766 1.375166 4 1 0 1.403043 -0.787213 1.126884 5 7 0 0.015721 -1.069914 -0.600346 6 1 0 0.085832 -2.079696 -0.477983 7 6 0 1.596737 0.939203 -0.156248 8 1 0 1.855105 1.610338 0.672440 9 1 0 2.527194 0.630361 -0.651338 10 1 0 1.022402 1.518308 -0.892860 11 6 0 -1.729897 0.653460 -0.025921 12 1 0 -2.631361 0.643503 0.596836 13 1 0 -1.353830 1.681761 -0.065046 14 1 0 -2.035241 0.387366 -1.051819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538449 0.000000 3 H 1.102851 2.234598 0.000000 4 H 2.248249 1.105921 2.473403 0.000000 5 N 1.496956 1.494608 2.257250 2.233362 0.000000 6 H 2.150063 2.140538 2.493586 2.445640 1.019582 7 C 2.697945 1.502159 3.554789 2.159736 2.594877 8 H 3.210484 2.149004 3.885033 2.481759 3.490998 9 H 3.551280 2.156987 4.379869 2.536790 3.033320 10 H 2.872514 2.168974 3.891116 3.088638 2.792466 11 C 1.507689 2.740895 2.172152 3.635906 2.519357 12 H 2.162841 3.584144 2.314582 4.313272 3.372844 13 H 2.179144 2.945424 2.939766 3.888043 3.119924 14 H 2.154184 3.252372 2.900548 4.236530 2.556157 6 7 8 9 10 6 H 0.000000 7 C 3.391179 0.000000 8 H 4.250900 1.097223 0.000000 9 H 3.651671 1.098293 1.778889 0.000000 10 H 3.740978 1.099009 1.775395 1.763855 0.000000 11 C 3.312306 3.341426 3.775654 4.302847 3.012423 12 H 3.994269 4.304809 4.590083 5.307428 4.041591 13 H 4.048667 3.043937 3.293364 4.063437 2.521600 14 H 3.303730 3.781248 4.427587 4.586420 3.263967 11 12 13 14 11 C 0.000000 12 H 1.095702 0.000000 13 H 1.095610 1.774304 0.000000 14 H 1.102954 1.771730 1.764512 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): 7.9235442 4.0689180 3.2329037 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 118.6104426700 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000311 0.000494 -0.000166 Rot= 1.000000 0.000013 -0.000059 0.000167 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) = 0.277572515520E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.39D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.10D-04 Max=1.90D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.20D-05 Max=2.00D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.94D-06 Max=3.37D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.28D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.48D-08 Max=5.86D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=6.57D-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 6 -0.002066631 -0.004255595 -0.001607972 2 6 -0.002529847 0.001484132 0.002640355 3 1 -0.000427816 -0.000650008 -0.000466301 4 1 -0.000228748 0.000421853 0.000395308 5 7 0.003607130 -0.001559032 -0.000338092 6 1 0.000495738 -0.000083916 0.000007610 7 6 -0.003319384 0.000356293 -0.002002223 8 1 -0.000167270 0.000308377 -0.000472421 9 1 -0.000347522 -0.000231126 -0.000130372 10 1 -0.000276668 -0.000241559 -0.000363349 11 6 0.003792399 0.003057152 0.001640077 12 1 0.000337825 0.000626135 0.000129482 13 1 0.000925096 -0.000006740 0.000482337 14 1 0.000205698 0.000774033 0.000085563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255595 RMS 0.001559888 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.004621164 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15783 NET REACTION COORDINATE UP TO THIS POINT = 4.57835 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704193 -0.331972 0.478757 2 6 0 0.825898 -0.248096 0.352835 3 1 0 -1.066949 -0.879018 1.364830 4 1 0 1.398290 -0.778019 1.136299 5 7 0 0.021874 -1.072578 -0.600847 6 1 0 0.096976 -2.081958 -0.477834 7 6 0 1.589687 0.939896 -0.160166 8 1 0 1.850094 1.618084 0.661765 9 1 0 2.519007 0.625882 -0.654571 10 1 0 1.014630 1.512276 -0.901456 11 6 0 -1.722309 0.659635 -0.022756 12 1 0 -2.623704 0.658198 0.600057 13 1 0 -1.331719 1.683139 -0.053712 14 1 0 -2.030550 0.405623 -1.050594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537553 0.000000 3 H 1.102713 2.237201 0.000000 4 H 2.247611 1.105562 2.477869 0.000000 5 N 1.497069 1.495238 2.255413 2.235837 0.000000 6 H 2.149276 2.141118 2.489417 2.449307 1.019617 7 C 2.699585 1.502621 3.562552 2.160715 2.588879 8 H 3.218788 2.151057 3.903712 2.484074 3.489448 9 H 3.548371 2.155301 4.381984 2.536565 3.020485 10 H 2.874125 2.169741 3.897091 3.089514 2.785212 11 C 1.507104 2.731008 2.173096 3.626073 2.525258 12 H 2.163256 3.575227 2.317628 4.304268 3.381840 13 H 2.176691 2.924083 2.940581 3.863467 3.118581 14 H 2.154573 3.249040 2.900535 4.235618 2.569007 6 7 8 9 10 6 H 0.000000 7 C 3.385366 0.000000 8 H 4.249991 1.096960 0.000000 9 H 3.637289 1.098488 1.778946 0.000000 10 H 3.733640 1.099009 1.775628 1.763461 0.000000 11 C 3.321630 3.326672 3.761550 4.288251 2.998325 12 H 4.009040 4.290683 4.576031 5.293639 4.027589 13 H 4.049321 3.016348 3.261913 4.038182 2.500644 14 H 3.323023 3.766222 4.411534 4.572069 3.243462 11 12 13 14 11 C 0.000000 12 H 1.095633 0.000000 13 H 1.095938 1.774019 0.000000 14 H 1.102717 1.772082 1.764705 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): 7.8827586 4.0945261 3.2428124 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 118.6515183326 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000203 0.000544 -0.000176 Rot= 1.000000 0.000002 -0.000067 0.000151 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) = 0.272431516649E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.10D-04 Max=1.90D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.21D-05 Max=1.99D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.95D-06 Max=3.34D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.25D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.47D-08 Max=5.84D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=6.36D-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 6 -0.001615104 -0.003399535 -0.001444678 2 6 -0.001858518 0.000832601 0.002241622 3 1 -0.000359584 -0.000512116 -0.000405730 4 1 -0.000166139 0.000319287 0.000319835 5 7 0.003105228 -0.001334911 -0.000168868 6 1 0.000383210 -0.000076060 0.000008455 7 6 -0.003246539 0.000315328 -0.001653641 8 1 -0.000230168 0.000273271 -0.000398099 9 1 -0.000308584 -0.000121933 -0.000111928 10 1 -0.000314914 -0.000243467 -0.000294184 11 6 0.003338437 0.002749458 0.001314437 12 1 0.000304386 0.000527728 0.000106661 13 1 0.000773444 -0.000007187 0.000410895 14 1 0.000194845 0.000677537 0.000075222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399535 RMS 0.001326747 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.005348360 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15783 NET REACTION COORDINATE UP TO THIS POINT = 4.73618 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707687 -0.339600 0.475373 2 6 0 0.821921 -0.246611 0.358004 3 1 0 -1.077050 -0.893146 1.354458 4 1 0 1.394349 -0.769958 1.145207 5 7 0 0.028017 -1.075332 -0.601157 6 1 0 0.106998 -2.084373 -0.477560 7 6 0 1.581635 0.940648 -0.163928 8 1 0 1.842555 1.626213 0.651353 9 1 0 2.510433 0.623515 -0.657648 10 1 0 1.004688 1.505308 -0.909734 11 6 0 -1.714388 0.666133 -0.019789 12 1 0 -2.615635 0.672668 0.603106 13 1 0 -1.309891 1.684766 -0.042375 14 1 0 -2.025219 0.424288 -1.049512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536920 0.000000 3 H 1.102558 2.239870 0.000000 4 H 2.247764 1.105104 2.483300 0.000000 5 N 1.497157 1.495677 2.253619 2.238281 0.000000 6 H 2.148494 2.141647 2.485414 2.453229 1.019646 7 C 2.699766 1.503051 3.568880 2.162194 2.582455 8 H 3.224767 2.152955 3.919901 2.487251 3.487072 9 H 3.545085 2.154006 4.383933 2.537261 3.008597 10 H 2.873054 2.170204 3.900357 3.090543 2.776474 11 C 1.506696 2.721891 2.173962 3.617157 2.531140 12 H 2.163623 3.566782 2.320247 4.295930 3.390376 13 H 2.174574 2.904331 2.941257 3.840435 3.117752 14 H 2.155154 3.246138 2.900643 4.235146 2.581794 6 7 8 9 10 6 H 0.000000 7 C 3.379892 0.000000 8 H 4.249124 1.096705 0.000000 9 H 3.625133 1.098635 1.779030 0.000000 10 H 3.725377 1.099061 1.775847 1.763058 0.000000 11 C 3.330509 3.310574 3.744867 4.272914 2.981542 12 H 4.022666 4.275187 4.559279 5.279061 4.011074 13 H 4.050107 2.988212 3.228406 4.012442 2.478264 14 H 3.341685 3.749704 4.392862 4.556906 3.220013 11 12 13 14 11 C 0.000000 12 H 1.095576 0.000000 13 H 1.096239 1.773684 0.000000 14 H 1.102467 1.772408 1.764886 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): 7.8401404 4.1227186 3.2536353 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 118.6974640479 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000101 0.000587 -0.000177 Rot= 1.000000 -0.000007 -0.000069 0.000133 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) = 0.268090516480E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.85D-02 Max=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.10D-04 Max=1.89D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.22D-05 Max=1.98D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.95D-06 Max=3.30D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.48D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.22D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.47D-08 Max=5.82D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-09 Max=6.16D-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 6 -0.001190822 -0.002635895 -0.001233242 2 6 -0.001336110 0.000353709 0.001829659 3 1 -0.000292589 -0.000389401 -0.000341650 4 1 -0.000114637 0.000232565 0.000247968 5 7 0.002560744 -0.001179206 -0.000069474 6 1 0.000285724 -0.000071287 0.000012905 7 6 -0.003091276 0.000304029 -0.001312129 8 1 -0.000275275 0.000238607 -0.000325076 9 1 -0.000266872 -0.000036921 -0.000085481 10 1 -0.000323478 -0.000233157 -0.000232955 11 6 0.002948240 0.002412431 0.001022201 12 1 0.000269482 0.000432283 0.000080294 13 1 0.000635647 -0.000006288 0.000343602 14 1 0.000191223 0.000578530 0.000063377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003091276 RMS 0.001115785 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.006129707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15782 NET REACTION COORDINATE UP TO THIS POINT = 4.89399 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710670 -0.346616 0.472010 2 6 0 0.818550 -0.246064 0.362943 3 1 0 -1.086785 -0.905950 1.344325 4 1 0 1.391292 -0.763119 1.153325 5 7 0 0.033947 -1.078287 -0.601317 6 1 0 0.115780 -2.087045 -0.477034 7 6 0 1.572592 0.941553 -0.167434 8 1 0 1.832215 1.634748 0.641461 9 1 0 2.501657 0.623398 -0.660217 10 1 0 0.992853 1.497564 -0.917704 11 6 0 -1.706019 0.672891 -0.017069 12 1 0 -2.607210 0.686707 0.605712 13 1 0 -1.288404 1.686665 -0.031067 14 1 0 -2.018883 0.443171 -1.048683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536398 0.000000 3 H 1.102384 2.242512 0.000000 4 H 2.248535 1.104573 2.489528 0.000000 5 N 1.497273 1.495993 2.251946 2.240645 0.000000 6 H 2.147742 2.142115 2.481632 2.457190 1.019674 7 C 2.698435 1.503434 3.573649 2.164065 2.575934 8 H 3.228124 2.154656 3.933157 2.491221 3.484082 9 H 3.541455 2.153061 4.385659 2.538557 2.998132 10 H 2.869546 2.170410 3.901096 3.091699 2.766697 11 C 1.506424 2.713363 2.174760 3.609056 2.536819 12 H 2.163908 3.558768 2.322454 4.288344 3.398210 13 H 2.172808 2.886164 2.941769 3.819031 3.117492 14 H 2.155851 3.243264 2.900934 4.234770 2.594047 6 7 8 9 10 6 H 0.000000 7 C 3.374990 0.000000 8 H 4.248403 1.096465 0.000000 9 H 3.615587 1.098735 1.779142 0.000000 10 H 3.716567 1.099159 1.776047 1.762655 0.000000 11 C 3.338827 3.293035 3.725310 4.256833 2.962287 12 H 4.034936 4.258338 4.539665 5.263754 3.992335 13 H 4.051112 2.959575 3.192688 3.986343 2.454795 14 H 3.359399 3.731445 4.371202 4.540779 3.193659 11 12 13 14 11 C 0.000000 12 H 1.095532 0.000000 13 H 1.096511 1.773317 0.000000 14 H 1.102217 1.772699 1.765055 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): 7.7954037 4.1537935 3.2654612 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 118.7487377211 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000013 0.000629 -0.000171 Rot= 1.000000 -0.000014 -0.000065 0.000112 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) = 0.264473660204E-01 A.U. after 11 cycles NFock= 10 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=1.85D-02 Max=1.28D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.10D-04 Max=1.88D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.23D-05 Max=1.98D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.96D-06 Max=3.26D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.48D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.20D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.48D-08 Max=5.80D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=5.97D-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 6 -0.000826559 -0.001986350 -0.000991283 2 6 -0.000926025 0.000021206 0.001412947 3 1 -0.000229764 -0.000283601 -0.000275809 4 1 -0.000071433 0.000160725 0.000180384 5 7 0.002003296 -0.001061690 -0.000006975 6 1 0.000203930 -0.000067493 0.000018278 7 6 -0.002846784 0.000316540 -0.000994313 8 1 -0.000303307 0.000204521 -0.000255468 9 1 -0.000222183 0.000028489 -0.000053584 10 1 -0.000306182 -0.000213630 -0.000180489 11 6 0.002588809 0.002060662 0.000762075 12 1 0.000231709 0.000344236 0.000050869 13 1 0.000513145 -0.000006058 0.000283411 14 1 0.000191347 0.000482445 0.000049957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846784 RMS 0.000924043 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 = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.007040212 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15780 NET REACTION COORDINATE UP TO THIS POINT = 5.05179 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713080 -0.352997 0.468832 2 6 0 0.815772 -0.246409 0.367442 3 1 0 -1.095962 -0.917245 1.334763 4 1 0 1.389244 -0.757584 1.160311 5 7 0 0.039426 -1.081544 -0.601340 6 1 0 0.123225 -2.090059 -0.476151 7 6 0 1.562635 0.942724 -0.170593 8 1 0 1.818768 1.643733 0.632371 9 1 0 2.492983 0.625734 -0.661824 10 1 0 0.979545 1.489206 -0.925450 11 6 0 -1.697125 0.679831 -0.014652 12 1 0 -2.598584 0.700126 0.607502 13 1 0 -1.267291 1.688833 -0.019715 14 1 0 -2.011119 0.462143 -1.048276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535914 0.000000 3 H 1.102185 2.245097 0.000000 4 H 2.249800 1.103997 2.496432 0.000000 5 N 1.497437 1.496230 2.250466 2.242849 0.000000 6 H 2.147041 2.142503 2.478169 2.460955 1.019704 7 C 2.695670 1.503769 3.576831 2.166199 2.569703 8 H 3.228611 2.156112 3.943046 2.495903 3.480694 9 H 3.537674 2.152454 4.387217 2.540076 2.989715 10 H 2.864039 2.170427 3.899654 3.092946 2.756380 11 C 1.506265 2.705285 2.175539 3.601717 2.542097 12 H 2.164121 3.551251 2.324364 4.281738 3.405106 13 H 2.171382 2.869530 2.942042 3.799289 3.117818 14 H 2.156612 3.240003 2.901569 4.234154 2.605275 6 7 8 9 10 6 H 0.000000 7 C 3.370911 0.000000 8 H 4.247927 1.096252 0.000000 9 H 3.609122 1.098790 1.779278 0.000000 10 H 3.707599 1.099293 1.776226 1.762265 0.000000 11 C 3.346483 3.274059 3.702600 4.240137 2.940953 12 H 4.045699 4.240286 4.517079 5.247931 3.971851 13 H 4.052394 2.930516 3.154522 3.960069 2.430736 14 H 3.375869 3.711200 4.346120 4.523610 3.164494 11 12 13 14 11 C 0.000000 12 H 1.095498 0.000000 13 H 1.096753 1.772931 0.000000 14 H 1.101980 1.772950 1.765216 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): 7.7483656 4.1878632 3.2782428 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 118.8050957034 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000054 0.000674 -0.000158 Rot= 1.000000 -0.000022 -0.000052 0.000088 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) = 0.261509722974E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.85D-02 Max=1.27D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.09D-04 Max=1.87D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.24D-05 Max=1.98D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.96D-06 Max=3.22D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.19D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.48D-08 Max=5.78D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=5.79D-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 6 -0.000534425 -0.001451867 -0.000739676 2 6 -0.000606450 -0.000186940 0.001010737 3 1 -0.000172996 -0.000195428 -0.000210799 4 1 -0.000036019 0.000103246 0.000119334 5 7 0.001463882 -0.000958226 0.000033315 6 1 0.000137471 -0.000063126 0.000022871 7 6 -0.002519353 0.000339085 -0.000713013 8 1 -0.000315219 0.000170854 -0.000192591 9 1 -0.000176144 0.000076356 -0.000018435 10 1 -0.000267652 -0.000188802 -0.000137649 11 6 0.002238933 0.001705005 0.000537295 12 1 0.000191056 0.000264593 0.000020159 13 1 0.000404467 -0.000007484 0.000232422 14 1 0.000192452 0.000392734 0.000036032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519353 RMS 0.000749836 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 = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.008232974 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15777 NET REACTION COORDINATE UP TO THIS POINT = 5.20956 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714889 -0.358739 0.466024 2 6 0 0.813585 -0.247575 0.371265 3 1 0 -1.104376 -0.926860 1.326159 4 1 0 1.388337 -0.753421 1.165799 5 7 0 0.044201 -1.085176 -0.601226 6 1 0 0.129249 -2.093471 -0.474830 7 6 0 1.551920 0.944273 -0.173326 8 1 0 1.801856 1.653241 0.624348 9 1 0 2.484858 0.630723 -0.661868 10 1 0 0.965371 1.480336 -0.933192 11 6 0 -1.687679 0.686852 -0.012588 12 1 0 -2.590041 0.712632 0.607999 13 1 0 -1.246668 1.691254 -0.008082 14 1 0 -2.001422 0.481137 -1.048511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535438 0.000000 3 H 1.101950 2.247626 0.000000 4 H 2.251448 1.103405 2.503880 0.000000 5 N 1.497648 1.496418 2.249245 2.244803 0.000000 6 H 2.146409 2.142784 2.475151 2.464284 1.019740 7 C 2.691659 1.504068 3.578477 2.168451 2.564172 8 H 3.226009 2.157275 3.949133 2.501238 3.477113 9 H 3.534057 2.152191 4.388726 2.541374 2.984091 10 H 2.857145 2.170328 3.896551 3.094242 2.746017 11 C 1.506204 2.697558 2.176362 3.595116 2.546760 12 H 2.164298 3.544391 2.326132 4.276440 3.410801 13 H 2.170262 2.854401 2.941933 3.781228 3.118770 14 H 2.157400 3.235900 2.902793 4.232938 2.614951 6 7 8 9 10 6 H 0.000000 7 C 3.367905 0.000000 8 H 4.247783 1.096079 0.000000 9 H 3.606260 1.098800 1.779434 0.000000 10 H 3.698823 1.099454 1.776383 1.761902 0.000000 11 C 3.353370 3.253783 3.676473 4.223125 2.918185 12 H 4.054784 4.221369 4.491522 5.232004 3.950391 13 H 4.054029 2.901272 3.113666 3.934012 2.406955 14 H 3.390793 3.688723 4.317084 4.505394 3.132660 11 12 13 14 11 C 0.000000 12 H 1.095467 0.000000 13 H 1.096967 1.772543 0.000000 14 H 1.101767 1.773157 1.765370 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): 7.6990986 4.2248010 3.2918102 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 118.8656890217 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000095 0.000720 -0.000138 Rot= 1.000000 -0.000030 -0.000027 0.000062 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) = 0.259130080813E-01 A.U. after 11 cycles NFock= 10 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=1.85D-02 Max=1.27D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.09D-04 Max=1.86D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.25D-05 Max=1.99D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.97D-06 Max=3.18D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.87D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.18D-07 Max=4.19D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.48D-08 Max=5.77D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.77D-09 Max=5.63D-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 6 -0.000314068 -0.001021767 -0.000500569 2 6 -0.000363091 -0.000291425 0.000647941 3 1 -0.000123461 -0.000124869 -0.000149792 4 1 -0.000008922 0.000059624 0.000067585 5 7 0.000974493 -0.000849037 0.000056624 6 1 0.000085459 -0.000057084 0.000025517 7 6 -0.002124377 0.000354015 -0.000478571 8 1 -0.000312394 0.000136842 -0.000140982 9 1 -0.000131882 0.000107480 0.000018068 10 1 -0.000212953 -0.000163193 -0.000104853 11 6 0.001884109 0.001355709 0.000352941 12 1 0.000148189 0.000192467 -0.000009699 13 1 0.000306577 -0.000010669 0.000192220 14 1 0.000192321 0.000311907 0.000023571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124377 RMS 0.000592198 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.010078806 at pt 72 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 = 0.15773 NET REACTION COORDINATE UP TO THIS POINT = 5.36729 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716084 -0.363826 0.463771 2 6 0 0.811992 -0.249463 0.374181 3 1 0 -1.111788 -0.934631 1.318924 4 1 0 1.388674 -0.750659 1.169461 5 7 0 0.048014 -1.089199 -0.600973 6 1 0 0.133774 -2.097283 -0.473034 7 6 0 1.540707 0.946264 -0.175589 8 1 0 1.781072 1.663405 0.617548 9 1 0 2.477916 0.638475 -0.659529 10 1 0 0.951203 1.470883 -0.941388 11 6 0 -1.677755 0.693809 -0.010900 12 1 0 -2.582077 0.723666 0.606587 13 1 0 -1.226893 1.693926 0.004377 14 1 0 -1.989168 0.500187 -1.049665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534966 0.000000 3 H 1.101675 2.250095 0.000000 4 H 2.253363 1.102828 2.511672 0.000000 5 N 1.497896 1.496578 2.248341 2.246423 0.000000 6 H 2.145864 2.142940 2.472710 2.466973 1.019782 7 C 2.686675 1.504339 3.578696 2.170673 2.559725 8 H 3.220109 2.158103 3.950995 2.507248 3.473488 9 H 3.531011 2.152276 4.390320 2.541917 2.982065 10 H 2.849644 2.170183 3.892485 3.095532 2.735993 11 C 1.506226 2.690147 2.177284 3.589252 2.550604 12 H 2.164478 3.538460 2.327901 4.272860 3.414976 13 H 2.169403 2.840874 2.941189 3.764918 3.120516 14 H 2.158182 3.230451 2.904946 4.230716 2.622515 6 7 8 9 10 6 H 0.000000 7 C 3.366171 0.000000 8 H 4.248027 1.095963 0.000000 9 H 3.607513 1.098768 1.779607 0.000000 10 H 3.690441 1.099631 1.776522 1.761591 0.000000 11 C 3.359374 3.232546 3.646717 4.206350 2.895007 12 H 4.061918 4.202225 4.463216 5.216688 3.929201 13 H 4.056180 2.872455 3.069978 3.909010 2.385020 14 H 3.403856 3.663743 4.283386 4.486220 3.098348 11 12 13 14 11 C 0.000000 12 H 1.095436 0.000000 13 H 1.097152 1.772169 0.000000 14 H 1.101590 1.773317 1.765526 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): 7.6481753 4.2640937 3.3058557 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 118.9289961455 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000109 0.000760 -0.000112 Rot= 1.000000 -0.000040 0.000013 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) = 0.257267328387E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.85D-02 Max=1.27D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.09D-04 Max=1.84D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.26D-05 Max=2.00D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.97D-06 Max=3.14D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.87D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.18D-07 Max=4.23D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.49D-08 Max=5.76D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.77D-09 Max=5.47D-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 6 -0.000158912 -0.000681370 -0.000294884 2 6 -0.000185214 -0.000313009 0.000349418 3 1 -0.000081916 -0.000071417 -0.000096212 4 1 0.000009152 0.000029101 0.000027590 5 7 0.000565096 -0.000719808 0.000065168 6 1 0.000046781 -0.000048744 0.000025445 7 6 -0.001683107 0.000345446 -0.000299315 8 1 -0.000296877 0.000100713 -0.000106352 9 1 -0.000093968 0.000122805 0.000054385 10 1 -0.000146951 -0.000141403 -0.000081212 11 6 0.001515635 0.001024510 0.000213434 12 1 0.000104559 0.000126462 -0.000037270 13 1 0.000216043 -0.000015712 0.000164069 14 1 0.000189678 0.000242428 0.000015735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683107 RMS 0.000450302 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 = 0.013699296 at pt 73 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 = 0.15767 NET REACTION COORDINATE UP TO THIS POINT = 5.52496 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716672 -0.368202 0.462236 2 6 0 0.810993 -0.251914 0.376006 3 1 0 -1.117923 -0.940418 1.313449 4 1 0 1.390263 -0.749256 1.171088 5 7 0 0.050646 -1.093529 -0.600591 6 1 0 0.136737 -2.101396 -0.470804 7 6 0 1.529426 0.948653 -0.177413 8 1 0 1.755958 1.674446 0.611865 9 1 0 2.473057 0.648858 -0.653682 10 1 0 0.938321 1.460448 -0.950893 11 6 0 -1.667602 0.700503 -0.009549 12 1 0 -2.575572 0.732131 0.602420 13 1 0 -1.208814 1.696898 0.018795 14 1 0 -1.973538 0.519556 -1.052093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534510 0.000000 3 H 1.101362 2.252456 0.000000 4 H 2.255405 1.102297 2.519486 0.000000 5 N 1.498158 1.496725 2.247787 2.247653 0.000000 6 H 2.145421 2.142964 2.470951 2.468890 1.019830 7 C 2.681084 1.504586 3.577669 2.172721 2.556634 8 H 3.210716 2.158576 3.948282 2.514119 3.469845 9 H 3.529030 2.152697 4.392100 2.541053 2.984428 10 H 2.842516 2.170036 3.888386 3.096748 2.726441 11 C 1.506312 2.683129 2.178324 3.584165 2.553479 12 H 2.164692 3.533898 2.329748 4.271503 3.417205 13 H 2.168751 2.829327 2.939358 3.750553 3.123517 14 H 2.158939 3.223080 2.908503 4.227006 2.627397 6 7 8 9 10 6 H 0.000000 7 C 3.365778 0.000000 8 H 4.248651 1.095925 0.000000 9 H 3.613272 1.098703 1.779795 0.000000 10 H 3.682358 1.099823 1.776665 1.761370 0.000000 11 C 3.364377 3.211034 3.613237 4.190779 2.873061 12 H 4.066609 4.184021 4.432855 5.203209 3.910329 13 H 4.059218 2.845404 3.023592 3.886745 2.367782 14 H 3.414754 3.635924 4.244016 4.466280 3.061771 11 12 13 14 11 C 0.000000 12 H 1.095408 0.000000 13 H 1.097312 1.771841 0.000000 14 H 1.101470 1.773428 1.765712 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): 7.5970568 4.3045358 3.3198726 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 118.9924806718 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000097 0.000782 -0.000080 Rot= 1.000000 -0.000050 0.000072 -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) = 0.255853043990E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=1.85D-02 Max=1.26D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.08D-04 Max=1.83D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.27D-05 Max=2.01D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.98D-06 Max=3.11D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.88D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.26D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.49D-08 Max=5.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=5.34D-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 6 -0.000059891 -0.000417675 -0.000139034 2 6 -0.000064315 -0.000272967 0.000133507 3 1 -0.000048837 -0.000034123 -0.000053163 4 1 0.000017940 0.000010448 0.000000819 5 7 0.000258234 -0.000565949 0.000061885 6 1 0.000020220 -0.000038174 0.000022503 7 6 -0.001222187 0.000306517 -0.000180804 8 1 -0.000271649 0.000059085 -0.000095571 9 1 -0.000069222 0.000125013 0.000089622 10 1 -0.000073443 -0.000127544 -0.000062874 11 6 0.001134177 0.000726696 0.000119651 12 1 0.000064050 0.000065915 -0.000063630 13 1 0.000129608 -0.000024812 0.000148707 14 1 0.000185315 0.000187571 0.000018382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222187 RMS 0.000323866 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 = 0.000000038 at pt 13 Maximum DWI gradient std dev = 0.022710464 at pt 73 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 = 0.15754 NET REACTION COORDINATE UP TO THIS POINT = 5.68250 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716699 -0.371728 0.461530 2 6 0 0.810566 -0.254659 0.376659 3 1 0 -1.122448 -0.944130 1.310060 4 1 0 1.392909 -0.749028 1.170721 5 7 0 0.051962 -1.097898 -0.600101 6 1 0 0.138123 -2.105548 -0.468306 7 6 0 1.518818 0.951199 -0.178961 8 1 0 1.726280 1.686622 0.606718 9 1 0 2.471516 0.661227 -0.642919 10 1 0 0.928661 1.448198 -0.963039 11 6 0 -1.657813 0.706620 -0.008387 12 1 0 -2.572073 0.735967 0.594259 13 1 0 -1.194190 1.700290 0.037300 14 1 0 -1.953422 0.539901 -1.056235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534095 0.000000 3 H 1.101036 2.254585 0.000000 4 H 2.257377 1.101843 2.526757 0.000000 5 N 1.498406 1.496861 2.247576 2.248479 0.000000 6 H 2.145098 2.142880 2.469923 2.470029 1.019878 7 C 2.675425 1.504801 3.575715 2.174457 2.554961 8 H 3.197816 2.158710 3.940913 2.522226 3.466021 9 H 3.528671 2.153402 4.394073 2.538011 2.991755 10 H 2.837029 2.169898 3.885519 3.097783 2.717155 11 C 1.506437 2.676791 2.179425 3.579959 2.555335 12 H 2.164952 3.531421 2.331632 4.273007 3.416886 13 H 2.168231 2.820645 2.935646 3.738566 3.128743 14 H 2.159668 3.213121 2.914142 4.221209 2.629070 6 7 8 9 10 6 H 0.000000 7 C 3.366562 0.000000 8 H 4.249526 1.095983 0.000000 9 H 3.623569 1.098624 1.780001 0.000000 10 H 3.674074 1.100033 1.776845 1.761307 0.000000 11 C 3.368263 3.190594 3.576428 4.178043 2.855020 12 H 4.067973 4.168882 4.402242 5.193648 3.897125 13 H 4.063877 2.822821 2.975494 3.870368 2.360238 14 H 3.423247 3.604889 4.197688 4.445855 3.023258 11 12 13 14 11 C 0.000000 12 H 1.095406 0.000000 13 H 1.097457 1.771632 0.000000 14 H 1.101438 1.773500 1.766000 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): 7.5488245 4.3435688 3.3329804 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 119.0516751362 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000063 0.000758 -0.000045 Rot= 1.000000 -0.000063 0.000155 -0.000045 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) = 0.254808415196E-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=1.85D-02 Max=1.26D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.08D-04 Max=1.81D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.29D-05 Max=2.02D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.99D-06 Max=3.11D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.89D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 40 RMS=1.19D-07 Max=4.28D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=5.38D-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 6 -0.000006903 -0.000223198 -0.000040932 2 6 0.000006762 -0.000195473 0.000005494 3 1 -0.000024520 -0.000011448 -0.000022566 4 1 0.000018418 0.000001564 -0.000012834 5 7 0.000062607 -0.000399574 0.000052362 6 1 0.000004338 -0.000026543 0.000017591 7 6 -0.000779776 0.000247472 -0.000124209 8 1 -0.000240746 0.000007430 -0.000115587 9 1 -0.000068076 0.000120392 0.000123407 10 1 0.000004602 -0.000124598 -0.000040604 11 6 0.000757339 0.000486131 0.000064852 12 1 0.000038618 0.000012419 -0.000096308 13 1 0.000043454 -0.000047300 0.000145097 14 1 0.000183882 0.000152726 0.000044237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779776 RMS 0.000216897 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.049539682 at pt 14 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 = 0.15721 NET REACTION COORDINATE UP TO THIS POINT = 5.83971 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716298 -0.374181 0.461639 2 6 0 0.810616 -0.257226 0.376275 3 1 0 -1.125042 -0.945808 1.308876 4 1 0 1.396040 -0.749519 1.168885 5 7 0 0.052025 -1.101781 -0.599536 6 1 0 0.138089 -2.109230 -0.465855 7 6 0 1.510095 0.953385 -0.180552 8 1 0 1.693422 1.699705 0.601030 9 1 0 2.474341 0.673938 -0.626590 10 1 0 0.924585 1.433479 -0.978832 11 6 0 -1.649494 0.711674 -0.007167 12 1 0 -2.573686 0.732275 0.580667 13 1 0 -1.185883 1.704130 0.062605 14 1 0 -1.927943 0.562054 -1.062375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533764 0.000000 3 H 1.100745 2.256250 0.000000 4 H 2.258993 1.101501 2.532584 0.000000 5 N 1.498604 1.496977 2.247632 2.248950 0.000000 6 H 2.144905 2.142754 2.469559 2.470552 1.019917 7 C 2.670518 1.504960 3.573413 2.175746 2.554452 8 H 3.182324 2.158574 3.929825 2.531718 3.461772 9 H 3.530293 2.154248 4.396039 2.532330 3.003585 10 H 2.834623 2.169744 3.885304 3.098458 2.707909 11 C 1.506557 2.671691 2.180428 3.576795 2.556303 12 H 2.165249 3.531910 2.333414 4.277902 3.413356 13 H 2.167744 2.816259 2.929004 3.729689 3.137512 14 H 2.160378 3.200099 2.922520 4.212791 2.627325 6 7 8 9 10 6 H 0.000000 7 C 3.367997 0.000000 8 H 4.250328 1.096117 0.000000 9 H 3.637297 1.098549 1.780192 0.000000 10 H 3.665038 1.100256 1.777062 1.761454 0.000000 11 C 3.370956 3.173561 3.538530 4.170266 2.844471 12 H 4.064860 4.160002 4.375448 5.190708 3.893793 13 H 4.071103 2.809101 2.929218 3.864392 2.368949 14 H 3.429297 3.570834 4.144327 4.425215 2.983836 11 12 13 14 11 C 0.000000 12 H 1.095493 0.000000 13 H 1.097621 1.771690 0.000000 14 H 1.101537 1.773569 1.766514 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): 7.5088672 4.3765606 3.3437392 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 119.0993845020 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000014 0.000648 -0.000013 Rot= 1.000000 -0.000083 0.000257 -0.000090 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) = 0.254024065182E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=1.85D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.07D-04 Max=1.80D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.30D-05 Max=2.04D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.00D-06 Max=3.12D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.89D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 40 RMS=1.19D-07 Max=4.30D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=5.43D-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 6 0.000011734 -0.000094739 0.000005853 2 6 0.000036574 -0.000113699 -0.000049157 3 1 -0.000008968 -0.000000543 -0.000004342 4 1 0.000014011 -0.000001120 -0.000015904 5 7 -0.000034417 -0.000254821 0.000044973 6 1 -0.000003097 -0.000016453 0.000012900 7 6 -0.000419185 0.000193912 -0.000121201 8 1 -0.000207465 -0.000048876 -0.000159906 9 1 -0.000094877 0.000116235 0.000151002 10 1 0.000076925 -0.000130569 -0.000004980 11 6 0.000427017 0.000338468 0.000032475 12 1 0.000056225 -0.000028697 -0.000152144 13 1 -0.000047280 -0.000104173 0.000146811 14 1 0.000192802 0.000145073 0.000113618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427017 RMS 0.000145826 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 = 0.000000105 at pt 12 Maximum DWI gradient std dev = 0.110027352 at pt 14 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 = 0.15672 NET REACTION COORDINATE UP TO THIS POINT = 5.99643 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715717 -0.375527 0.462318 2 6 0 0.810927 -0.259144 0.375305 3 1 0 -1.125859 -0.945898 1.309458 4 1 0 1.398880 -0.750086 1.166577 5 7 0 0.051252 -1.104720 -0.598910 6 1 0 0.137153 -2.112001 -0.463713 7 6 0 1.504142 0.954755 -0.182448 8 1 0 1.661608 1.712313 0.594077 9 1 0 2.480544 0.684902 -0.607153 10 1 0 0.926456 1.417420 -0.996789 11 6 0 -1.643552 0.715330 -0.005766 12 1 0 -2.580993 0.720164 0.561427 13 1 0 -1.185634 1.707969 0.095068 14 1 0 -1.897981 0.586087 -1.069902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533544 0.000000 3 H 1.100539 2.257302 0.000000 4 H 2.260043 1.101283 2.536349 0.000000 5 N 1.498722 1.497064 2.247817 2.249180 0.000000 6 H 2.144823 2.142662 2.469642 2.470752 1.019937 7 C 2.667048 1.505054 3.571438 2.176564 2.554558 8 H 3.166719 2.158278 3.917630 2.541690 3.457187 9 H 3.533322 2.155010 4.397619 2.524937 3.017329 10 H 2.835557 2.169530 3.887936 3.098616 2.699163 11 C 1.506635 2.668198 2.181169 3.574665 2.556709 12 H 2.165552 3.535366 2.335108 4.285701 3.406655 13 H 2.167175 2.816793 2.919131 3.724229 3.150033 14 H 2.161053 3.184529 2.933343 4.201963 2.623008 6 7 8 9 10 6 H 0.000000 7 C 3.369386 0.000000 8 H 4.250678 1.096212 0.000000 9 H 3.651674 1.098434 1.780220 0.000000 10 H 3.655678 1.100424 1.777151 1.761701 0.000000 11 C 3.372600 3.161727 3.503979 4.167824 2.842534 12 H 4.057141 4.158931 4.357188 5.194804 3.900821 13 H 4.080952 2.806998 2.890643 3.870483 2.395306 14 H 3.433499 3.535241 4.087528 4.404019 2.945150 11 12 13 14 11 C 0.000000 12 H 1.095686 0.000000 13 H 1.097810 1.772083 0.000000 14 H 1.101736 1.773616 1.767261 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): 7.4812495 4.3997742 3.3511245 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 119.1310375795 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000032 0.000470 0.000002 Rot= 1.000000 -0.000114 0.000337 -0.000121 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) = 0.253367621638E-01 A.U. after 11 cycles NFock= 10 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=1.85D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.07D-04 Max=1.79D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.05D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.00D-06 Max=3.13D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.89D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.31D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=5.46D-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 6 0.000009798 -0.000021158 0.000023638 2 6 0.000039848 -0.000059669 -0.000063429 3 1 -0.000000860 0.000003867 0.000004163 4 1 0.000009848 -0.000001262 -0.000013835 5 7 -0.000069434 -0.000164677 0.000045577 6 1 -0.000005529 -0.000010242 0.000010454 7 6 -0.000203202 0.000151240 -0.000142050 8 1 -0.000171448 -0.000077016 -0.000183777 9 1 -0.000115299 0.000107106 0.000155307 10 1 0.000114192 -0.000130100 0.000025238 11 6 0.000191261 0.000290621 0.000008941 12 1 0.000127837 -0.000052216 -0.000230527 13 1 -0.000136195 -0.000196350 0.000143027 14 1 0.000209183 0.000159855 0.000217273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290621 RMS 0.000125849 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 = 0.000000213 at pt 16 Maximum DWI gradient std dev = 0.181667605 at pt 14 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 = 0.15696 NET REACTION COORDINATE UP TO THIS POINT = 6.15340 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715136 -0.376133 0.463261 2 6 0 0.811302 -0.260414 0.374196 3 1 0 -1.125644 -0.945088 1.311005 4 1 0 1.401177 -0.750377 1.164459 5 7 0 0.050145 -1.106877 -0.598192 6 1 0 0.135895 -2.114012 -0.461771 7 6 0 1.500354 0.955422 -0.184637 8 1 0 1.634069 1.723236 0.586243 9 1 0 2.487524 0.693587 -0.588482 10 1 0 0.931485 1.402100 -1.014056 11 6 0 -1.639537 0.717911 -0.004301 12 1 0 -2.591891 0.702250 0.537676 13 1 0 -1.191875 1.711127 0.132227 14 1 0 -1.865262 0.611681 -1.077618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533406 0.000000 3 H 1.100407 2.257908 0.000000 4 H 2.260645 1.101151 2.538545 0.000000 5 N 1.498774 1.497129 2.248041 2.249293 0.000000 6 H 2.144799 2.142624 2.469939 2.470842 1.019944 7 C 2.664809 1.505106 3.569979 2.177074 2.554841 8 H 3.152973 2.157957 3.906564 2.550948 3.452715 9 H 3.536594 2.155595 4.398669 2.517536 3.030278 10 H 2.838299 2.169249 3.891912 3.098338 2.691593 11 C 1.506673 2.665894 2.181669 3.573207 2.556869 12 H 2.165792 3.540504 2.337015 4.295064 3.397571 13 H 2.166453 2.821036 2.906782 3.721347 3.165007 14 H 2.161683 3.167381 2.945519 4.189479 2.617646 6 7 8 9 10 6 H 0.000000 7 C 3.370457 0.000000 8 H 4.250568 1.096209 0.000000 9 H 3.664537 1.098250 1.780040 0.000000 10 H 3.647058 1.100486 1.776995 1.761920 0.000000 11 C 3.373607 3.154021 3.475042 4.168272 2.845677 12 H 4.046114 4.163208 4.347817 5.202765 3.913035 13 H 4.092371 2.814176 2.862209 3.884944 2.432719 14 H 3.437048 3.498991 4.031043 4.380948 2.906991 11 12 13 14 11 C 0.000000 12 H 1.095884 0.000000 13 H 1.097962 1.772644 0.000000 14 H 1.101929 1.773519 1.768037 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): 7.4633849 4.4150814 3.3559068 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 119.1509522720 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000059 0.000325 -0.000004 Rot= 1.000000 -0.000152 0.000368 -0.000131 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) = 0.252747379550E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.84D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.07D-04 Max=1.79D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.06D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.00D-06 Max=3.13D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.88D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.19D-07 Max=4.31D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.76D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=5.48D-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 6 0.000001086 0.000018358 0.000030826 2 6 0.000034069 -0.000034375 -0.000063204 3 1 0.000002548 0.000006181 0.000007368 4 1 0.000007846 -0.000000336 -0.000011403 5 7 -0.000078908 -0.000122953 0.000052344 6 1 -0.000005947 -0.000007342 0.000010103 7 6 -0.000112995 0.000108723 -0.000155008 8 1 -0.000136262 -0.000067686 -0.000164821 9 1 -0.000101290 0.000087628 0.000133058 10 1 0.000108495 -0.000113722 0.000026886 11 6 0.000055772 0.000291307 -0.000009621 12 1 0.000209044 -0.000059839 -0.000297752 13 1 -0.000204120 -0.000282281 0.000131529 14 1 0.000220661 0.000176337 0.000309695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309695 RMS 0.000131885 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 = 0.000000315 at pt 11 Maximum DWI gradient std dev = 0.227408449 at pt 14 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 = 0.15751 NET REACTION COORDINATE UP TO THIS POINT = 6.31091 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714600 -0.376360 0.464307 2 6 0 0.811662 -0.261266 0.373125 3 1 0 -1.125011 -0.943803 1.312994 4 1 0 1.403095 -0.750361 1.162639 5 7 0 0.048958 -1.108640 -0.597344 6 1 0 0.134596 -2.115629 -0.459785 7 6 0 1.497714 0.955708 -0.187013 8 1 0 1.611277 1.732256 0.578275 9 1 0 2.493655 0.700509 -0.572628 10 1 0 0.937010 1.388629 -1.029195 11 6 0 -1.636561 0.719898 -0.002909 12 1 0 -2.604222 0.681230 0.510361 13 1 0 -1.202451 1.713223 0.171990 14 1 0 -1.830670 0.638731 -1.084720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533310 0.000000 3 H 1.100317 2.258299 0.000000 4 H 2.261013 1.101063 2.539950 0.000000 5 N 1.498785 1.497188 2.248280 2.249353 0.000000 6 H 2.144793 2.142620 2.470330 2.470892 1.019943 7 C 2.663261 1.505140 3.568872 2.177427 2.555151 8 H 3.141489 2.157684 3.897226 2.558946 3.448711 9 H 3.539460 2.156051 4.399326 2.511074 3.041410 10 H 2.841400 2.168955 3.895898 3.097846 2.685421 11 C 1.506680 2.664185 2.182014 3.572068 2.556928 12 H 2.165938 3.546181 2.339449 4.305056 3.386740 13 H 2.165596 2.827670 2.892693 3.720148 3.181322 14 H 2.162292 3.149163 2.958277 4.175816 2.612249 6 7 8 9 10 6 H 0.000000 7 C 3.371292 0.000000 8 H 4.250221 1.096170 0.000000 9 H 3.675395 1.098054 1.779795 0.000000 10 H 3.639770 1.100490 1.776704 1.762131 0.000000 11 C 3.374307 3.148520 3.451245 4.169369 2.850216 12 H 4.032956 4.169837 4.345077 5.211677 3.925680 13 H 4.104503 2.827296 2.842973 3.904004 2.474975 14 H 3.440831 3.461862 3.975971 4.354979 2.868010 11 12 13 14 11 C 0.000000 12 H 1.096042 0.000000 13 H 1.098059 1.773263 0.000000 14 H 1.102080 1.773265 1.768760 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): 7.4507465 4.4261332 3.3593254 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 119.1649276769 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000071 0.000247 -0.000018 Rot= 1.000000 -0.000191 0.000368 -0.000130 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) = 0.252131081338E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=1.84D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.07D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.06D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.00D-06 Max=3.14D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.88D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 40 RMS=1.18D-07 Max=4.31D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.76D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=5.48D-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 6 -0.000007035 0.000040183 0.000033492 2 6 0.000027823 -0.000023574 -0.000058345 3 1 0.000003692 0.000007640 0.000008527 4 1 0.000007078 0.000000887 -0.000009736 5 7 -0.000079954 -0.000106411 0.000061165 6 1 -0.000005735 -0.000006102 0.000010780 7 6 -0.000084272 0.000072359 -0.000157275 8 1 -0.000106978 -0.000046452 -0.000129860 9 1 -0.000072951 0.000066305 0.000102119 10 1 0.000085146 -0.000091081 0.000013511 11 6 -0.000016494 0.000303939 -0.000026759 12 1 0.000275731 -0.000056470 -0.000342136 13 1 -0.000249852 -0.000346366 0.000114219 14 1 0.000223800 0.000185141 0.000380299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380299 RMS 0.000142004 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= -0.0000395268 Current lowest Hessian eigenvalue = 0.0000463518 Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 11 Maximum DWI gradient std dev = 0.258203866 at pt 92 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 = 0.15773 NET REACTION COORDINATE UP TO THIS POINT = 6.46864 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714105 -0.376391 0.465390 2 6 0 0.811993 -0.261863 0.372135 3 1 0 -1.124253 -0.942236 1.315185 4 1 0 1.404793 -0.750091 1.161068 5 7 0 0.047780 -1.110238 -0.596363 6 1 0 0.133342 -2.117070 -0.457633 7 6 0 1.495636 0.955810 -0.189493 8 1 0 1.592740 1.739547 0.570665 9 1 0 2.498466 0.706112 -0.560077 10 1 0 0.941798 1.377269 -1.041953 11 6 0 -1.634100 0.721570 -0.001652 12 1 0 -2.616715 0.658694 0.480115 13 1 0 -1.216139 1.714071 0.213073 14 1 0 -1.794762 0.667055 -1.090711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533228 0.000000 3 H 1.100251 2.258606 0.000000 4 H 2.261271 1.100996 2.541013 0.000000 5 N 1.498773 1.497248 2.248533 2.249390 0.000000 6 H 2.144785 2.142633 2.470762 2.470913 1.019940 7 C 2.662065 1.505165 3.567976 2.177697 2.555462 8 H 3.132062 2.157458 3.889515 2.565579 3.445306 9 H 3.541753 2.156429 4.399745 2.505791 3.050624 10 H 2.844191 2.168698 3.899329 3.097309 2.680580 11 C 1.506665 2.662749 2.182259 3.571075 2.556936 12 H 2.165997 3.551778 2.342597 4.315194 3.374532 13 H 2.164656 2.836007 2.877335 3.720224 3.198343 14 H 2.162880 3.130173 2.971151 4.161245 2.607319 6 7 8 9 10 6 H 0.000000 7 C 3.371993 0.000000 8 H 4.249793 1.096136 0.000000 9 H 3.684381 1.097885 1.779580 0.000000 10 H 3.633928 1.100478 1.776374 1.762349 0.000000 11 C 3.374856 3.144105 3.431664 4.170153 2.854367 12 H 4.018340 4.177090 4.346948 5.220089 3.936503 13 H 4.116866 2.844423 2.831664 3.925816 2.518971 14 H 3.445247 3.423783 3.922446 4.326073 2.827639 11 12 13 14 11 C 0.000000 12 H 1.096169 0.000000 13 H 1.098115 1.773907 0.000000 14 H 1.102195 1.772900 1.769435 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): 7.4407041 4.4350768 3.3620828 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 119.1760722869 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000074 0.000208 -0.000034 Rot= 1.000000 -0.000225 0.000357 -0.000124 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) = 0.251513066231E-01 A.U. after 11 cycles NFock= 10 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=1.84D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.07D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.06D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.00D-06 Max=3.14D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.87D-07 Max=3.49D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.18D-07 Max=4.31D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=5.48D-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 6 -0.000013237 0.000053409 0.000033994 2 6 0.000022871 -0.000018283 -0.000052455 3 1 0.000003912 0.000008537 0.000008878 4 1 0.000006732 0.000001988 -0.000008557 5 7 -0.000078070 -0.000099535 0.000069279 6 1 -0.000005376 -0.000005492 0.000011700 7 6 -0.000076307 0.000045232 -0.000155149 8 1 -0.000083904 -0.000027432 -0.000097304 9 1 -0.000047172 0.000048429 0.000073826 10 1 0.000061308 -0.000070249 -0.000000455 11 6 -0.000058425 0.000316081 -0.000041850 12 1 0.000328459 -0.000046317 -0.000367627 13 1 -0.000279590 -0.000392530 0.000091952 14 1 0.000218800 0.000186161 0.000433768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433768 RMS 0.000151078 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 = 0.000000463 at pt 41 Maximum DWI gradient std dev = 0.281279737 at pt 91 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 = 0.15780 NET REACTION COORDINATE UP TO THIS POINT = 6.62644 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713642 -0.376302 0.466484 2 6 0 0.812294 -0.262292 0.371229 3 1 0 -1.123487 -0.940481 1.317466 4 1 0 1.406347 -0.749620 1.159698 5 7 0 0.046637 -1.111759 -0.595268 6 1 0 0.132146 -2.118420 -0.455301 7 6 0 1.493873 0.955813 -0.192026 8 1 0 1.577767 1.745404 0.563604 9 1 0 2.502041 0.710660 -0.550565 10 1 0 0.945539 1.367849 -1.052593 11 6 0 -1.631936 0.723048 -0.000535 12 1 0 -2.628664 0.635520 0.447455 13 1 0 -1.232354 1.713569 0.254628 14 1 0 -1.758059 0.696396 -1.095246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533151 0.000000 3 H 1.100200 2.258883 0.000000 4 H 2.261475 1.100941 2.541924 0.000000 5 N 1.498746 1.497311 2.248794 2.249413 0.000000 6 H 2.144766 2.142654 2.471205 2.470916 1.019936 7 C 2.661069 1.505186 3.567221 2.177916 2.555767 8 H 3.124360 2.157266 3.883176 2.570964 3.442487 9 H 3.543515 2.156754 4.400030 2.501592 3.058140 10 H 2.846497 2.168498 3.902107 3.096813 2.676869 11 C 1.506632 2.661459 2.182424 3.570162 2.556918 12 H 2.165977 3.556975 2.346542 4.325184 3.361174 13 H 2.163679 2.845735 2.861024 3.721451 3.215683 14 H 2.163443 3.110682 2.983827 4.145986 2.603138 6 7 8 9 10 6 H 0.000000 7 C 3.372613 0.000000 8 H 4.249367 1.096116 0.000000 9 H 3.691771 1.097750 1.779425 0.000000 10 H 3.629385 1.100463 1.776050 1.762563 0.000000 11 C 3.375313 3.140307 3.415502 4.170427 2.857617 12 H 4.002653 4.184117 4.351941 5.227412 3.944792 13 H 4.129164 2.864613 2.827235 3.949667 2.563507 14 H 3.450448 3.384990 3.870391 4.294803 2.786056 11 12 13 14 11 C 0.000000 12 H 1.096277 0.000000 13 H 1.098137 1.774558 0.000000 14 H 1.102275 1.772453 1.770075 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): 7.4321427 4.4428136 3.3644670 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 119.1856487559 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000074 0.000185 -0.000047 Rot= 1.000000 -0.000252 0.000343 -0.000118 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) = 0.250895559355E-01 A.U. after 11 cycles NFock= 10 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=1.84D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.06D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.07D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.00D-06 Max=3.14D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.87D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.31D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=5.48D-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 6 -0.000017828 0.000062393 0.000033393 2 6 0.000019269 -0.000014596 -0.000046755 3 1 0.000003808 0.000009010 0.000008804 4 1 0.000006444 0.000002851 -0.000007605 5 7 -0.000074919 -0.000094895 0.000075190 6 1 -0.000005029 -0.000005058 0.000012466 7 6 -0.000071987 0.000026129 -0.000151669 8 1 -0.000065761 -0.000014185 -0.000072481 9 1 -0.000028865 0.000034937 0.000051500 10 1 0.000042728 -0.000053819 -0.000010000 11 6 -0.000086849 0.000323838 -0.000053586 12 1 0.000370221 -0.000032076 -0.000378257 13 1 -0.000297564 -0.000425157 0.000065531 14 1 0.000206332 0.000180628 0.000473470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473470 RMS 0.000157847 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 = 0.000000535 at pt 41 Maximum DWI gradient std dev = 0.298448288 at pt 40 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 = 0.15784 NET REACTION COORDINATE UP TO THIS POINT = 6.78428 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713203 -0.376118 0.467573 2 6 0 0.812571 -0.262594 0.370397 3 1 0 -1.122746 -0.938596 1.319777 4 1 0 1.407791 -0.748994 1.158493 5 7 0 0.045534 -1.113220 -0.594088 6 1 0 0.130996 -2.119699 -0.452822 7 6 0 1.492342 0.955742 -0.194588 8 1 0 1.565675 1.750128 0.557096 9 1 0 2.504649 0.714322 -0.543556 10 1 0 0.948348 1.360029 -1.061542 11 6 0 -1.629997 0.724380 0.000468 12 1 0 -2.639666 0.612200 0.412809 13 1 0 -1.250814 1.711666 0.296083 14 1 0 -1.721021 0.726516 -1.098090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533075 0.000000 3 H 1.100164 2.259150 0.000000 4 H 2.261641 1.100894 2.542751 0.000000 5 N 1.498707 1.497379 2.249055 2.249432 0.000000 6 H 2.144732 2.142680 2.471635 2.470906 1.019931 7 C 2.660214 1.505204 3.566582 2.178096 2.556063 8 H 3.118047 2.157097 3.877954 2.575309 3.440177 9 H 3.544857 2.157035 4.400244 2.498272 3.064264 10 H 2.848359 2.168361 3.904330 3.096389 2.674051 11 C 1.506584 2.660283 2.182515 3.569315 2.556888 12 H 2.165879 3.561602 2.351299 4.334836 3.346822 13 H 2.162701 2.856708 2.843983 3.723812 3.233095 14 H 2.163977 3.090935 2.996099 4.130225 2.599877 6 7 8 9 10 6 H 0.000000 7 C 3.373172 0.000000 8 H 4.248977 1.096110 0.000000 9 H 3.697856 1.097646 1.779326 0.000000 10 H 3.625895 1.100448 1.775742 1.762759 0.000000 11 C 3.375701 3.136970 3.402104 4.170295 2.860031 12 H 3.986121 4.190518 4.358967 5.233454 3.950545 13 H 4.141209 2.887401 2.828819 3.975323 2.608277 14 H 3.456483 3.345827 3.819658 4.261918 2.743757 11 12 13 14 11 C 0.000000 12 H 1.096376 0.000000 13 H 1.098135 1.775207 0.000000 14 H 1.102325 1.771946 1.770687 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): 7.4246750 4.4496379 3.3665687 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 119.1940504270 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000071 0.000165 -0.000057 Rot= 1.000000 -0.000272 0.000331 -0.000113 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) = 0.250284454108E-01 A.U. after 11 cycles NFock= 10 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=1.84D-02 Max=1.25D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.06D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.07D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.00D-06 Max=3.14D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.51D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.30D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.75D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=5.49D-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 6 -0.000021302 0.000069202 0.000032036 2 6 0.000016738 -0.000011183 -0.000041501 3 1 0.000003637 0.000009127 0.000008444 4 1 0.000006081 0.000003464 -0.000006759 5 7 -0.000071079 -0.000089385 0.000078292 6 1 -0.000004718 -0.000004602 0.000012889 7 6 -0.000065531 0.000012717 -0.000147350 8 1 -0.000051397 -0.000006179 -0.000055087 9 1 -0.000017322 0.000025117 0.000035084 10 1 0.000029941 -0.000041724 -0.000015095 11 6 -0.000109712 0.000326786 -0.000061748 12 1 0.000403821 -0.000015171 -0.000377169 13 1 -0.000306609 -0.000447926 0.000035560 14 1 0.000187453 0.000169758 0.000502404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502404 RMS 0.000162233 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 = 0.000000590 at pt 41 Maximum DWI gradient std dev = 0.312585598 at pt 40 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 = 0.15786 NET REACTION COORDINATE UP TO THIS POINT = 6.94214 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712780 -0.375846 0.468651 2 6 0 0.812832 -0.262791 0.369629 3 1 0 -1.122033 -0.936617 1.322089 4 1 0 1.409136 -0.748249 1.157430 5 7 0 0.044466 -1.114615 -0.592850 6 1 0 0.129871 -2.120906 -0.450240 7 6 0 1.491031 0.955600 -0.197168 8 1 0 1.555850 1.753992 0.551052 9 1 0 2.506585 0.717225 -0.538459 10 1 0 0.950490 1.353429 -1.069234 11 6 0 -1.628274 0.725583 0.001389 12 1 0 -2.649490 0.589013 0.376519 13 1 0 -1.271376 1.708336 0.337057 14 1 0 -1.684027 0.757223 -1.099094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532997 0.000000 3 H 1.100140 2.259408 0.000000 4 H 2.261775 1.100853 2.543503 0.000000 5 N 1.498661 1.497450 2.249309 2.249450 0.000000 6 H 2.144681 2.142711 2.472034 2.470892 1.019928 7 C 2.659482 1.505220 3.566052 2.178243 2.556346 8 H 3.112826 2.156944 3.873621 2.578843 3.438270 9 H 3.545897 2.157279 4.400421 2.495606 3.069304 10 H 2.849903 2.168281 3.906160 3.096036 2.671903 11 C 1.506522 2.659226 2.182530 3.568539 2.556855 12 H 2.165707 3.565570 2.356857 4.344022 3.331579 13 H 2.161750 2.868855 2.826371 3.727327 3.250419 14 H 2.164484 3.071137 3.007832 4.114122 2.597643 6 7 8 9 10 6 H 0.000000 7 C 3.373676 0.000000 8 H 4.248628 1.096114 0.000000 9 H 3.702910 1.097566 1.779274 0.000000 10 H 3.623200 1.100432 1.775454 1.762926 0.000000 11 C 3.376025 3.134070 3.390929 4.169960 2.861896 12 H 3.968884 4.196119 4.367210 5.238199 3.954034 13 H 4.152882 2.912542 2.835681 4.002726 2.653357 14 H 3.463360 3.306632 3.770058 4.228137 2.701302 11 12 13 14 11 C 0.000000 12 H 1.096474 0.000000 13 H 1.098113 1.775849 0.000000 14 H 1.102348 1.771397 1.771279 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): 7.4182208 4.4555862 3.3683968 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 119.2013081420 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000067 0.000147 -0.000065 Rot= 1.000000 -0.000286 0.000321 -0.000109 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) = 0.249687818241E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.06D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.07D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.99D-06 Max=3.15D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.52D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.30D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.74D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=5.48D-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 6 -0.000024066 0.000074776 0.000030043 2 6 0.000014973 -0.000007792 -0.000036677 3 1 0.000003489 0.000008933 0.000007858 4 1 0.000005615 0.000003835 -0.000005975 5 7 -0.000066730 -0.000081912 0.000078496 6 1 -0.000004450 -0.000004049 0.000012905 7 6 -0.000055740 0.000002993 -0.000141892 8 1 -0.000040027 -0.000001882 -0.000043341 9 1 -0.000010446 0.000017998 0.000023608 10 1 0.000021888 -0.000033147 -0.000017123 11 6 -0.000130737 0.000325770 -0.000066811 12 1 0.000431543 0.000003681 -0.000366740 13 1 -0.000308618 -0.000463726 0.000002461 14 1 0.000163307 0.000154524 0.000523187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523187 RMS 0.000164682 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 = 0.000000634 at pt 43 Maximum DWI gradient std dev = 0.326183379 at pt 90 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 = 0.15787 NET REACTION COORDINATE UP TO THIS POINT = 7.10001 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712368 -0.375484 0.469716 2 6 0 0.813084 -0.262899 0.368912 3 1 0 -1.121334 -0.934572 1.324384 4 1 0 1.410385 -0.747415 1.156489 5 7 0 0.043426 -1.115926 -0.591578 6 1 0 0.128750 -2.122027 -0.447605 7 6 0 1.489952 0.955376 -0.199763 8 1 0 1.547768 1.757228 0.545341 9 1 0 2.508121 0.719474 -0.534723 10 1 0 0.952270 1.347689 -1.076061 11 6 0 -1.626781 0.726661 0.002262 12 1 0 -2.657997 0.566120 0.338865 13 1 0 -1.293956 1.703574 0.377286 14 1 0 -1.647381 0.788374 -1.098165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532919 0.000000 3 H 1.100131 2.259656 0.000000 4 H 2.261873 1.100819 2.544173 0.000000 5 N 1.498608 1.497522 2.249548 2.249470 0.000000 6 H 2.144614 2.142748 2.472388 2.470882 1.019925 7 C 2.658873 1.505236 3.565634 2.178360 2.556609 8 H 3.108439 2.156803 3.869986 2.581785 3.436662 9 H 3.546743 2.157490 4.400579 2.493389 3.073540 10 H 2.851276 2.168251 3.907772 3.095741 2.670228 11 C 1.506448 2.658308 2.182470 3.567845 2.556827 12 H 2.165458 3.568834 2.363188 4.352656 3.315522 13 H 2.160849 2.882135 2.808310 3.732019 3.267548 14 H 2.164963 3.051455 3.018942 4.097810 2.596501 6 7 8 9 10 6 H 0.000000 7 C 3.374123 0.000000 8 H 4.248314 1.096125 0.000000 9 H 3.707172 1.097504 1.779256 0.000000 10 H 3.621059 1.100413 1.775186 1.763058 0.000000 11 C 3.376284 3.131637 3.381533 4.169631 2.863558 12 H 3.951028 4.200848 4.376052 5.241703 3.955615 13 H 4.164103 2.939886 2.847195 4.031874 2.698964 14 H 3.471067 3.267702 3.721393 4.194093 2.659231 11 12 13 14 11 C 0.000000 12 H 1.096577 0.000000 13 H 1.098077 1.776481 0.000000 14 H 1.102349 1.770818 1.771851 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): 7.4128246 4.4605919 3.3699286 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 119.2073158283 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000062 0.000126 -0.000071 Rot= 1.000000 -0.000295 0.000313 -0.000107 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) = 0.249114669107E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.06D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.99D-06 Max=3.15D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.53D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.30D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.74D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.48D-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 6 -0.000026436 0.000079475 0.000027508 2 6 0.000013742 -0.000004532 -0.000032199 3 1 0.000003409 0.000008461 0.000007097 4 1 0.000005060 0.000003983 -0.000005235 5 7 -0.000061969 -0.000072383 0.000075956 6 1 -0.000004201 -0.000003400 0.000012513 7 6 -0.000043187 -0.000004358 -0.000134969 8 1 -0.000031125 0.000000097 -0.000035520 9 1 -0.000006390 0.000012814 0.000016050 10 1 0.000017300 -0.000027267 -0.000017393 11 6 -0.000151335 0.000321910 -0.000069468 12 1 0.000454888 0.000024041 -0.000348697 13 1 -0.000304738 -0.000474510 -0.000033321 14 1 0.000134983 0.000135668 0.000537678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537678 RMS 0.000165738 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 = 0.000000670 at pt 45 Maximum DWI gradient std dev = 0.342015158 at pt 67 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 = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 7.25789 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711963 -0.375024 0.470769 2 6 0 0.813334 -0.262923 0.368237 3 1 0 -1.120631 -0.932478 1.326654 4 1 0 1.411540 -0.746517 1.155657 5 7 0 0.042406 -1.117132 -0.590294 6 1 0 0.127613 -2.123044 -0.444959 7 6 0 1.489130 0.955060 -0.202374 8 1 0 1.540975 1.760029 0.539825 9 1 0 2.509493 0.721161 -0.531856 10 1 0 0.953982 1.342479 -1.082368 11 6 0 -1.625543 0.727611 0.003118 12 1 0 -2.665103 0.543623 0.300077 13 1 0 -1.318496 1.697376 0.416576 14 1 0 -1.611334 0.819861 -1.095251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532844 0.000000 3 H 1.100137 2.259886 0.000000 4 H 2.261933 1.100792 2.544741 0.000000 5 N 1.498550 1.497593 2.249765 2.249495 0.000000 6 H 2.144533 2.142790 2.472685 2.470883 1.019923 7 C 2.658393 1.505251 3.565330 2.178447 2.556848 8 H 3.104666 2.156673 3.866890 2.584332 3.435248 9 H 3.547486 2.157672 4.400725 2.491441 3.077216 10 H 2.852617 2.168261 3.909326 3.095483 2.668856 11 C 1.506363 2.657553 2.182333 3.567249 2.556808 12 H 2.165134 3.571370 2.370259 4.360676 3.298708 13 H 2.160015 2.896517 2.789898 3.737907 3.284402 14 H 2.165420 3.032035 3.029374 4.081408 2.596494 6 7 8 9 10 6 H 0.000000 7 C 3.374507 0.000000 8 H 4.248017 1.096140 0.000000 9 H 3.710850 1.097455 1.779262 0.000000 10 H 3.619258 1.100393 1.774941 1.763155 0.000000 11 C 3.376472 3.129720 3.373540 4.169504 2.865361 12 H 3.932615 4.204686 4.384999 5.244052 3.955642 13 H 4.174816 2.969326 2.862812 4.062760 2.745349 14 H 3.479585 3.229301 3.673478 4.160333 2.618041 11 12 13 14 11 C 0.000000 12 H 1.096687 0.000000 13 H 1.098030 1.777096 0.000000 14 H 1.102329 1.770220 1.772401 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): 7.4085770 4.4645541 3.3711323 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 119.2119312216 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000057 0.000104 -0.000075 Rot= 1.000000 -0.000300 0.000309 -0.000105 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) = 0.248573930635E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.06D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.99D-06 Max=3.15D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.85D-07 Max=3.55D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.29D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.73D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.48D-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 6 -0.000028602 0.000083301 0.000024540 2 6 0.000012860 -0.000001616 -0.000028022 3 1 0.000003404 0.000007745 0.000006203 4 1 0.000004448 0.000003933 -0.000004543 5 7 -0.000056861 -0.000061265 0.000071041 6 1 -0.000003952 -0.000002683 0.000011755 7 6 -0.000029142 -0.000009980 -0.000126458 8 1 -0.000024316 0.000000714 -0.000030357 9 1 -0.000003964 0.000009076 0.000011532 10 1 0.000015102 -0.000023417 -0.000016734 11 6 -0.000171526 0.000316217 -0.000070397 12 1 0.000474568 0.000045516 -0.000324321 13 1 -0.000295578 -0.000481359 -0.000071159 14 1 0.000103560 0.000113818 0.000546921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546921 RMS 0.000165845 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 = 0.000000738 at pt 13 Maximum DWI gradient std dev = 0.370705691 at pt 46 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 = 0.15789 NET REACTION COORDINATE UP TO THIS POINT = 7.41578 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711559 -0.374463 0.471813 2 6 0 0.813588 -0.262873 0.367598 3 1 0 -1.119904 -0.930355 1.328894 4 1 0 1.412600 -0.745577 1.154921 5 7 0 0.041398 -1.118213 -0.589016 6 1 0 0.126443 -2.123944 -0.442345 7 6 0 1.488585 0.954637 -0.205004 8 1 0 1.535073 1.762561 0.534361 9 1 0 2.510902 0.722374 -0.529416 10 1 0 0.955895 1.337502 -1.088450 11 6 0 -1.624581 0.728430 0.003985 12 1 0 -2.670752 0.521602 0.260365 13 1 0 -1.344928 1.689748 0.454769 14 1 0 -1.576099 0.851593 -1.090327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532771 0.000000 3 H 1.100158 2.260091 0.000000 4 H 2.261949 1.100771 2.545188 0.000000 5 N 1.498488 1.497663 2.249953 2.249526 0.000000 6 H 2.144438 2.142839 2.472917 2.470901 1.019921 7 C 2.658049 1.505265 3.565144 2.178508 2.557054 8 H 3.101313 2.156556 3.864192 2.586668 3.433934 9 H 3.548206 2.157827 4.400861 2.489606 3.080546 10 H 2.854058 2.168300 3.910967 3.095240 2.667635 11 C 1.506269 2.656984 2.182121 3.566766 2.556801 12 H 2.164735 3.573167 2.378038 4.368036 3.281189 13 H 2.159263 2.911961 2.771222 3.744994 3.300914 14 H 2.165854 3.013002 3.039092 4.065023 2.597643 6 7 8 9 10 6 H 0.000000 7 C 3.374822 0.000000 8 H 4.247718 1.096158 0.000000 9 H 3.714129 1.097416 1.779284 0.000000 10 H 3.617603 1.100374 1.774722 1.763221 0.000000 11 C 3.376586 3.128362 3.366621 4.169745 2.867618 12 H 3.913695 4.207633 4.393633 5.245341 3.954436 13 H 4.184972 3.000747 2.882020 4.095346 2.792738 14 H 3.488889 3.191662 3.626136 4.127335 2.578198 11 12 13 14 11 C 0.000000 12 H 1.096806 0.000000 13 H 1.097973 1.777687 0.000000 14 H 1.102288 1.769613 1.772926 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): 7.4055706 4.4673772 3.3719801 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 119.2150318444 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000052 0.000080 -0.000078 Rot= 1.000000 -0.000301 0.000307 -0.000105 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) = 0.248073635151E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.06D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.99D-06 Max=3.16D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.85D-07 Max=3.57D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.29D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.72D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.48D-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 6 -0.000030667 0.000086057 0.000021261 2 6 0.000012185 0.000000734 -0.000024140 3 1 0.000003458 0.000006827 0.000005219 4 1 0.000003817 0.000003713 -0.000003913 5 7 -0.000051475 -0.000049352 0.000064251 6 1 -0.000003679 -0.000001948 0.000010702 7 6 -0.000015148 -0.000014025 -0.000116444 8 1 -0.000019286 0.000000512 -0.000027015 9 1 -0.000002576 0.000006511 0.000009307 10 1 0.000014463 -0.000021075 -0.000015509 11 6 -0.000190476 0.000309539 -0.000070218 12 1 0.000490696 0.000067661 -0.000294683 13 1 -0.000281467 -0.000484721 -0.000110199 14 1 0.000070154 0.000089568 0.000551381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551381 RMS 0.000165302 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 = 0.000000764 at pt 13 Maximum DWI gradient std dev = 0.418057914 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 = 0.15789 NET REACTION COORDINATE UP TO THIS POINT = 7.57366 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711154 -0.373797 0.472850 2 6 0 0.813853 -0.262755 0.366985 3 1 0 -1.119135 -0.928219 1.331101 4 1 0 1.413569 -0.744618 1.154268 5 7 0 0.040396 -1.119154 -0.587759 6 1 0 0.125222 -2.124712 -0.439800 7 6 0 1.488332 0.954099 -0.207653 8 1 0 1.529690 1.764972 0.528811 9 1 0 2.512516 0.723210 -0.527006 10 1 0 0.958245 1.332485 -1.094568 11 6 0 -1.623908 0.729120 0.004886 12 1 0 -2.674903 0.500134 0.219925 13 1 0 -1.373156 1.680701 0.491731 14 1 0 -1.541860 0.883487 -1.083390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532705 0.000000 3 H 1.100195 2.260267 0.000000 4 H 2.261920 1.100756 2.545500 0.000000 5 N 1.498424 1.497729 2.250109 2.249564 0.000000 6 H 2.144332 2.142895 2.473077 2.470941 1.019919 7 C 2.657842 1.505279 3.565076 2.178545 2.557220 8 H 3.098200 2.156453 3.861764 2.588961 3.432624 9 H 3.548969 2.157962 4.400985 2.487747 3.083727 10 H 2.855711 2.168358 3.912820 3.094986 2.666427 11 C 1.506166 2.656617 2.181838 3.566405 2.556805 12 H 2.164263 3.574220 2.386487 4.374700 3.263019 13 H 2.158602 2.928412 2.752369 3.753260 3.317019 14 H 2.166268 2.994469 3.048072 4.048752 2.599953 6 7 8 9 10 6 H 0.000000 7 C 3.375061 0.000000 8 H 4.247397 1.096178 0.000000 9 H 3.717181 1.097383 1.779316 0.000000 10 H 3.615917 1.100357 1.774530 1.763265 0.000000 11 C 3.376620 3.127591 3.360457 4.170486 2.870603 12 H 3.894323 4.209682 4.401571 5.245663 3.952273 13 H 4.194527 3.034007 2.904306 4.129535 2.841308 14 H 3.498948 3.154990 3.579193 4.095511 2.540127 11 12 13 14 11 C 0.000000 12 H 1.096934 0.000000 13 H 1.097908 1.778247 0.000000 14 H 1.102227 1.769004 1.773419 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): 7.4038680 4.4690009 3.3724567 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 119.2165561194 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000046 0.000054 -0.000081 Rot= 1.000000 -0.000299 0.000307 -0.000106 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) = 0.247620411973E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.06D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.99D-06 Max=3.16D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.85D-07 Max=3.59D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.28D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.71D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.47D-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 6 -0.000032667 0.000087456 0.000017780 2 6 0.000011592 0.000002345 -0.000020579 3 1 0.000003542 0.000005756 0.000004183 4 1 0.000003209 0.000003355 -0.000003364 5 7 -0.000045873 -0.000037590 0.000056173 6 1 -0.000003365 -0.000001252 0.000009445 7 6 -0.000002725 -0.000016329 -0.000105170 8 1 -0.000015730 -0.000000284 -0.000024986 9 1 -0.000002073 0.000004984 0.000008725 10 1 0.000014779 -0.000019821 -0.000013714 11 6 -0.000206945 0.000302543 -0.000069512 12 1 0.000503028 0.000089963 -0.000260798 13 1 -0.000262670 -0.000484650 -0.000149397 14 1 0.000035898 0.000063523 0.000551215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551215 RMS 0.000164264 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 = 0.000000779 at pt 13 Maximum DWI gradient std dev = 0.448141180 at pt 54 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 = 0.15789 NET REACTION COORDINATE UP TO THIS POINT = 7.73155 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710742 -0.373027 0.473885 2 6 0 0.814135 -0.262581 0.366393 3 1 0 -1.118311 -0.926089 1.333274 4 1 0 1.414453 -0.743661 1.153683 5 7 0 0.039391 -1.119944 -0.586537 6 1 0 0.123940 -2.125344 -0.437359 7 6 0 1.488367 0.953441 -0.210325 8 1 0 1.524459 1.767398 0.523042 9 1 0 2.514472 0.723782 -0.524258 10 1 0 0.961234 1.327171 -1.100955 11 6 0 -1.623525 0.729684 0.005842 12 1 0 -2.677524 0.479311 0.178949 13 1 0 -1.403043 1.670255 0.527336 14 1 0 -1.508769 0.915468 -1.074458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532646 0.000000 3 H 1.100245 2.260410 0.000000 4 H 2.261847 1.100747 2.545669 0.000000 5 N 1.498358 1.497790 2.250229 2.249611 0.000000 6 H 2.144218 2.142958 2.473164 2.471009 1.019918 7 C 2.657771 1.505291 3.565123 2.178562 2.557341 8 H 3.095151 2.156366 3.859480 2.591375 3.431229 9 H 3.549829 2.158082 4.401093 2.485743 3.086945 10 H 2.857674 2.168423 3.914992 3.094696 2.665106 11 C 1.506057 2.656459 2.181491 3.566174 2.556819 12 H 2.163723 3.574524 2.395571 4.380644 3.244258 13 H 2.158041 2.945783 2.733424 3.762657 3.332647 14 H 2.166664 2.976530 3.056299 4.032685 2.603414 6 7 8 9 10 6 H 0.000000 7 C 3.375222 0.000000 8 H 4.247030 1.096201 0.000000 9 H 3.720177 1.097355 1.779353 0.000000 10 H 3.614039 1.100348 1.774370 1.763293 0.000000 11 C 3.376573 3.127406 3.354721 4.171818 2.874539 12 H 3.874566 4.210817 4.408427 5.245101 3.949377 13 H 4.203437 3.068912 2.929117 4.165164 2.891167 14 H 3.509725 3.119454 3.532459 4.065210 2.504220 11 12 13 14 11 C 0.000000 12 H 1.097071 0.000000 13 H 1.097835 1.778769 0.000000 14 H 1.102149 1.768403 1.773873 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): 7.4034718 4.4694264 3.3725671 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 119.2165364348 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000041 0.000029 -0.000083 Rot= 1.000000 -0.000294 0.000309 -0.000108 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) = 0.247219282481E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.05D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.98D-06 Max=3.16D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.85D-07 Max=3.61D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.28D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.71D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.47D-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 6 -0.000034596 0.000087235 0.000014158 2 6 0.000010977 0.000003130 -0.000017372 3 1 0.000003624 0.000004584 0.000003130 4 1 0.000002656 0.000002895 -0.000002910 5 7 -0.000040107 -0.000026897 0.000047404 6 1 -0.000002995 -0.000000646 0.000008081 7 6 0.000006890 -0.000016576 -0.000092976 8 1 -0.000013312 -0.000001703 -0.000024011 9 1 -0.000002612 0.000004439 0.000009215 10 1 0.000015654 -0.000019302 -0.000011087 11 6 -0.000219697 0.000295693 -0.000068811 12 1 0.000511164 0.000111864 -0.000223684 13 1 -0.000239528 -0.000480994 -0.000187623 14 1 0.000001882 0.000036278 0.000546483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546483 RMS 0.000162781 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 = 0.000000782 at pt 15 Maximum DWI gradient std dev = 0.477820700 at pt 62 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 = 0.15789 NET REACTION COORDINATE UP TO THIS POINT = 7.88944 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710322 -0.372163 0.474923 2 6 0 0.814438 -0.262367 0.365813 3 1 0 -1.117425 -0.923984 1.335410 4 1 0 1.415267 -0.742730 1.153145 5 7 0 0.038377 -1.120581 -0.585362 6 1 0 0.122585 -2.125839 -0.435049 7 6 0 1.488671 0.952667 -0.213019 8 1 0 1.518997 1.769967 0.516920 9 1 0 2.516879 0.724234 -0.520818 10 1 0 0.965037 1.321316 -1.107821 11 6 0 -1.623411 0.730137 0.006869 12 1 0 -2.678589 0.459252 0.137632 13 1 0 -1.434396 1.658447 0.561471 14 1 0 -1.476945 0.947458 -1.063570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532596 0.000000 3 H 1.100308 2.260520 0.000000 4 H 2.261732 1.100743 2.545703 0.000000 5 N 1.498294 1.497844 2.250310 2.249667 0.000000 6 H 2.144099 2.143029 2.473177 2.471109 1.019916 7 C 2.657819 1.505304 3.565274 2.178568 2.557410 8 H 3.091981 2.156297 3.857203 2.594068 3.429655 9 H 3.550832 2.158194 4.401178 2.483482 3.090385 10 H 2.860030 2.168485 3.917575 3.094343 2.663555 11 C 1.505946 2.656504 2.181091 3.566069 2.556841 12 H 2.163121 3.574079 2.405254 4.385850 3.224980 13 H 2.157580 2.963961 2.714480 3.773104 3.347729 14 H 2.167042 2.959265 3.063765 4.016895 2.608001 6 7 8 9 10 6 H 0.000000 7 C 3.375305 0.000000 8 H 4.246589 1.096226 0.000000 9 H 3.723294 1.097330 1.779390 0.000000 10 H 3.611818 1.100348 1.774244 1.763318 0.000000 11 C 3.376447 3.127766 3.349048 4.173786 2.879599 12 H 3.854508 4.210994 4.413792 5.243726 3.945924 13 H 4.211658 3.105202 2.955833 4.201985 2.942358 14 H 3.521177 3.085181 3.485704 4.036711 2.470830 11 12 13 14 11 C 0.000000 12 H 1.097214 0.000000 13 H 1.097756 1.779248 0.000000 14 H 1.102053 1.767819 1.774281 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): 7.4043027 4.4687349 3.3723419 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 119.2151200209 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000036 0.000005 -0.000084 Rot= 1.000000 -0.000286 0.000314 -0.000111 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) = 0.246873739164E-01 A.U. after 11 cycles NFock= 10 Conv=0.19D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.05D-04 Max=1.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.98D-06 Max=3.17D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.85D-07 Max=3.63D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.27D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.70D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.46D-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 6 -0.000036422 0.000085227 0.000010402 2 6 0.000010252 0.000003136 -0.000014531 3 1 0.000003669 0.000003368 0.000002090 4 1 0.000002174 0.000002370 -0.000002555 5 7 -0.000034204 -0.000017985 0.000038489 6 1 -0.000002559 -0.000000169 0.000006703 7 6 0.000013013 -0.000014419 -0.000080243 8 1 -0.000011633 -0.000003997 -0.000024044 9 1 -0.000004578 0.000004854 0.000010281 10 1 0.000016912 -0.000019231 -0.000007158 11 6 -0.000227838 0.000289184 -0.000068590 12 1 0.000514678 0.000132778 -0.000184340 13 1 -0.000212530 -0.000473506 -0.000223753 14 1 -0.000030933 0.000008390 0.000537250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537250 RMS 0.000160828 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 = 0.000000780 at pt 17 Maximum DWI gradient std dev = 0.552171956 at pt 68 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 = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 8.04732 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709887 -0.371219 0.475968 2 6 0 0.814766 -0.262132 0.365236 3 1 0 -1.116474 -0.921927 1.337505 4 1 0 1.416030 -0.741852 1.152627 5 7 0 0.037346 -1.121075 -0.584246 6 1 0 0.121148 -2.126209 -0.432893 7 6 0 1.489199 0.951787 -0.215732 8 1 0 1.512871 1.772815 0.510303 9 1 0 2.519822 0.724749 -0.516320 10 1 0 0.969811 1.314671 -1.115370 11 6 0 -1.623524 0.730504 0.007984 12 1 0 -2.678080 0.440102 0.096177 13 1 0 -1.466961 1.645336 0.594032 14 1 0 -1.446474 0.979376 -1.050785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532556 0.000000 3 H 1.100381 2.260602 0.000000 4 H 2.261583 1.100742 2.545620 0.000000 5 N 1.498231 1.497892 2.250353 2.249735 0.000000 6 H 2.143977 2.143105 2.473118 2.471242 1.019914 7 C 2.657964 1.505318 3.565512 2.178571 2.557427 8 H 3.088481 2.156248 3.854782 2.597211 3.427799 9 H 3.552014 2.158307 4.401233 2.480858 3.094247 10 H 2.862860 2.168534 3.920656 3.093898 2.661661 11 C 1.505833 2.656730 2.180654 3.566079 2.556867 12 H 2.162468 3.572884 2.415498 4.390312 3.205276 13 H 2.157219 2.982794 2.695632 3.784486 3.362189 14 H 2.167404 2.942731 3.070469 4.001447 2.613671 6 7 8 9 10 6 H 0.000000 7 C 3.375320 0.000000 8 H 4.246045 1.096255 0.000000 9 H 3.726736 1.097307 1.779424 0.000000 10 H 3.609108 1.100362 1.774154 1.763351 0.000000 11 C 3.376250 3.128588 3.343009 4.176391 2.885924 12 H 3.834260 4.210146 4.417204 5.241600 3.942059 13 H 4.219150 3.142549 2.983732 4.239670 2.994870 14 H 3.533255 3.052254 3.438643 4.010236 2.440292 11 12 13 14 11 C 0.000000 12 H 1.097361 0.000000 13 H 1.097671 1.779679 0.000000 14 H 1.101942 1.767256 1.774639 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): 7.4061885 4.4670941 3.3718375 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 119.2125704387 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000032 -0.000016 -0.000085 Rot= 1.000000 -0.000275 0.000320 -0.000114 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) = 0.246586030768E-01 A.U. after 11 cycles NFock= 10 Conv=0.18D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.05D-04 Max=1.79D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.98D-06 Max=3.17D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.85D-07 Max=3.65D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.27D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.69D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.45D-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 6 -0.000038093 0.000081406 0.000006467 2 6 0.000009358 0.000002581 -0.000012034 3 1 0.000003653 0.000002159 0.000001083 4 1 0.000001761 0.000001812 -0.000002289 5 7 -0.000028152 -0.000011231 0.000029860 6 1 -0.000002049 0.000000164 0.000005381 7 6 0.000015691 -0.000009510 -0.000067376 8 1 -0.000010212 -0.000007673 -0.000025285 9 1 -0.000008606 0.000006239 0.000011528 10 1 0.000018617 -0.000019401 -0.000001234 11 6 -0.000230983 0.000282847 -0.000069216 12 1 0.000513068 0.000152058 -0.000143696 13 1 -0.000182304 -0.000461823 -0.000256677 14 1 -0.000061748 -0.000019630 0.000523488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523488 RMS 0.000158315 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 = 0.000000769 at pt 19 Maximum DWI gradient std dev = 0.632728913 at pt 84 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 = 0.15787 NET REACTION COORDINATE UP TO THIS POINT = 8.20518 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709434 -0.370218 0.477023 2 6 0 0.815124 -0.261905 0.364649 3 1 0 -1.115460 -0.919945 1.339552 4 1 0 1.416769 -0.741057 1.152093 5 7 0 0.036291 -1.121442 -0.583201 6 1 0 0.119622 -2.126472 -0.430912 7 6 0 1.489892 0.950820 -0.218462 8 1 0 1.505547 1.776095 0.503015 9 1 0 2.523388 0.725567 -0.510322 10 1 0 0.975746 1.306942 -1.123835 11 6 0 -1.623802 0.730818 0.009205 12 1 0 -2.675991 0.422046 0.054829 13 1 0 -1.500406 1.631016 0.624912 14 1 0 -1.417431 1.011114 -1.036187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532526 0.000000 3 H 1.100459 2.260664 0.000000 4 H 2.261411 1.100741 2.545451 0.000000 5 N 1.498172 1.497934 2.250357 2.249813 0.000000 6 H 2.143855 2.143187 2.472989 2.471411 1.019913 7 C 2.658172 1.505335 3.565813 2.178581 2.557393 8 H 3.084393 2.156218 3.852026 2.601007 3.425537 9 H 3.553412 2.158435 4.401245 2.477744 3.098775 10 H 2.866260 2.168563 3.924339 3.093323 2.659306 11 C 1.505723 2.657103 2.180196 3.566185 2.556896 12 H 2.161776 3.570946 2.426254 4.394027 3.185265 13 H 2.156953 3.002093 2.676994 3.796651 3.375944 14 H 2.167750 2.926981 3.076412 3.986397 2.620362 6 7 8 9 10 6 H 0.000000 7 C 3.375278 0.000000 8 H 4.245355 1.096291 0.000000 9 H 3.730754 1.097285 1.779455 0.000000 10 H 3.605749 1.100395 1.774101 1.763403 0.000000 11 C 3.375994 3.129748 3.336057 4.179607 2.893674 12 H 3.813967 4.208191 4.418097 5.238803 3.937953 13 H 4.225870 3.180539 3.011920 4.277793 3.048683 14 H 3.545890 3.020735 3.390891 3.985991 2.412984 11 12 13 14 11 C 0.000000 12 H 1.097508 0.000000 13 H 1.097578 1.780057 0.000000 14 H 1.101816 1.766717 1.774940 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): 7.4088667 4.4647519 3.3711330 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 119.2092511711 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000028 -0.000033 -0.000085 Rot= 1.000000 -0.000260 0.000328 -0.000119 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) = 0.246357536070E-01 A.U. after 11 cycles NFock= 10 Conv=0.19D-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=1.84D-02 Max=1.24D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.40D-03 Max=1.39D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.05D-04 Max=1.79D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.31D-05 Max=2.08D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.98D-06 Max=3.17D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.86D-07 Max=3.67D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.18D-07 Max=4.27D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.50D-08 Max=5.68D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=5.44D-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 6 -0.000039500 0.000075845 0.000002300 2 6 0.000008278 0.000001899 -0.000009825 3 1 0.000003557 0.000001010 0.000000130 4 1 0.000001389 0.000001253 -0.000002085 5 7 -0.000021895 -0.000006641 0.000021832 6 1 -0.000001465 0.000000360 0.000004169 7 6 0.000015802 -0.000001357 -0.000054863 8 1 -0.000008434 -0.000013725 -0.000028374 9 1 -0.000015851 0.000008706 0.000012683 10 1 0.000021194 -0.000019736 0.000007855 11 6 -0.000229077 0.000275927 -0.000070875 12 1 0.000505327 0.000168816 -0.000102596 13 1 -0.000149537 -0.000445165 -0.000285004 14 1 -0.000089787 -0.000047193 0.000504654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505327 RMS 0.000154995 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 = 0.000000745 at pt 25 Maximum DWI gradient std dev = 0.672388963 at pt 102 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 = 0.15783 NET REACTION COORDINATE UP TO THIS POINT = 8.36302 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001252 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850948 -0.245925 0.459198 2 6 0 1.160425 -0.458886 0.192416 3 1 0 -0.730924 -0.259092 1.536776 4 1 0 1.869946 -1.118788 0.680341 5 7 0 0.005022 -0.942515 -0.400942 6 1 0 -0.142813 -1.878434 -0.735375 7 6 0 1.632185 0.926155 -0.093199 8 1 0 1.776128 1.498611 0.832964 9 1 0 2.597138 0.899483 -0.620316 10 1 0 0.933528 1.493689 -0.723562 11 6 0 -1.920546 0.610762 -0.107171 12 1 0 -2.822752 0.587887 0.518902 13 1 0 -1.591429 1.659429 -0.169708 14 1 0 -2.210024 0.305102 -1.122090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.040134 0.000000 3 H 1.084321 2.329039 0.000000 4 H 2.866018 1.084879 2.870032 0.000000 5 N 1.399201 1.385974 2.182529 2.162911 0.000000 6 H 2.143256 2.138771 2.851458 2.575366 1.004810 7 C 2.800868 1.490795 3.105787 2.199247 2.496856 8 H 3.175631 2.149695 3.141685 2.623523 3.258594 9 H 3.790331 2.137719 4.131748 2.508771 3.187498 10 H 2.758537 2.168650 3.309345 3.110122 2.627032 11 C 1.482811 3.275100 2.207806 4.240207 2.491342 12 H 2.141686 4.131346 2.475719 4.996021 3.344331 13 H 2.138740 3.491575 2.708003 4.519093 3.061412 14 H 2.156663 3.697503 3.094450 4.682134 2.642543 6 7 8 9 10 6 H 0.000000 7 C 3.380639 0.000000 8 H 4.188849 1.098273 0.000000 9 H 3.903510 1.099863 1.773425 0.000000 10 H 3.539754 1.098897 1.769964 1.769559 0.000000 11 C 3.122671 3.566730 3.916316 4.555892 3.050448 12 H 3.852015 4.509496 4.698697 5.547082 4.058796 13 H 3.864575 3.306847 3.517337 4.280732 2.590295 14 H 3.031623 4.025779 4.597403 4.869689 3.384299 11 12 13 14 11 C 0.000000 12 H 1.098392 0.000000 13 H 1.100877 1.771593 0.000000 14 H 1.098767 1.774333 1.767454 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): 9.0357036 3.5204229 2.8808351 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 117.4472242404 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.003680 0.002353 -0.008628 Rot= 0.999977 0.001591 -0.006588 -0.000549 Ang= 0.78 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) = 0.849433873948E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0046 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=1.76D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.51D-03 Max=2.97D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.23D-04 Max=4.42D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.40D-04 Max=1.15D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.34D-05 Max=1.24D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.76D-06 Max=1.76D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.72D-07 Max=2.88D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.38D-08 Max=4.25D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=8.49D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.17D-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 6 -0.001845729 0.000195860 -0.000615146 2 6 0.002871852 -0.001882318 -0.001869156 3 1 0.000262628 0.000683829 -0.000284503 4 1 0.000360263 -0.000200681 -0.000647648 5 7 0.000534109 0.001020487 0.003604510 6 1 -0.000089658 0.000597810 -0.000409984 7 6 -0.000039248 -0.000192029 0.000728468 8 1 -0.000045710 -0.000065956 0.000088693 9 1 -0.000011563 0.000119118 0.000047568 10 1 -0.000069231 -0.000052387 0.000116327 11 6 -0.001570813 -0.000245029 -0.000642509 12 1 -0.000130706 0.000027652 -0.000046832 13 1 -0.000068592 -0.000027506 -0.000015618 14 1 -0.000157602 0.000021149 -0.000054170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604510 RMS 0.000960938 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 = 0.000000694 at pt 1 Maximum DWI gradient std dev = 0.034713380 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 = 0.15795 NET REACTION COORDINATE UP TO THIS POINT = 0.15795 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857110 -0.245018 0.456739 2 6 0 1.169661 -0.464858 0.186305 3 1 0 -0.719599 -0.233332 1.532983 4 1 0 1.886286 -1.128258 0.656948 5 7 0 0.006512 -0.939362 -0.390861 6 1 0 -0.147934 -1.862759 -0.754425 7 6 0 1.632045 0.925618 -0.090839 8 1 0 1.774380 1.496058 0.836573 9 1 0 2.597031 0.904023 -0.618512 10 1 0 0.930997 1.492249 -0.719097 11 6 0 -1.925587 0.609911 -0.109296 12 1 0 -2.827679 0.588755 0.517153 13 1 0 -1.594235 1.658383 -0.170402 14 1 0 -2.216046 0.305793 -1.124088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.056518 0.000000 3 H 1.085057 2.331620 0.000000 4 H 2.889017 1.084046 2.891188 0.000000 5 N 1.395128 1.382459 2.174142 2.160356 0.000000 6 H 2.141713 2.138962 2.866020 2.582541 1.004338 7 C 2.804661 1.491318 3.083860 2.200507 2.492091 8 H 3.178107 2.152609 3.113794 2.632835 3.250112 9 H 3.795728 2.135169 4.113702 2.502424 3.187582 10 H 2.756450 2.169557 3.282372 3.110166 2.622050 11 C 1.480858 3.289843 2.205118 4.258960 2.492495 12 H 2.140553 4.147082 2.480270 5.018879 3.345485 13 H 2.135321 3.503500 2.691671 4.534744 3.059293 14 H 2.156180 3.711340 3.096779 4.696564 2.650999 6 7 8 9 10 6 H 0.000000 7 C 3.373976 0.000000 8 H 4.184283 1.098069 0.000000 9 H 3.899793 1.100047 1.773283 0.000000 10 H 3.524404 1.098748 1.769581 1.769688 0.000000 11 C 3.112931 3.571660 3.920419 4.560688 3.051303 12 H 3.848099 4.513565 4.701508 5.551270 4.058603 13 H 3.851145 3.309404 3.519647 4.282122 2.589491 14 H 3.019330 4.032318 4.602654 4.876391 3.387562 11 12 13 14 11 C 0.000000 12 H 1.098478 0.000000 13 H 1.101282 1.771503 0.000000 14 H 1.098480 1.774214 1.767956 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): 9.0818575 3.5074200 2.8708984 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 117.4405625829 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000099 0.000777 -0.001016 Rot= 1.000000 -0.000381 -0.000137 0.000017 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) = 0.844463486444E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0046 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=1.75D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.50D-03 Max=2.96D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.37D-04 Max=4.60D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.43D-04 Max=1.18D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.37D-05 Max=1.30D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.78D-06 Max=1.72D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.73D-07 Max=2.67D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=8.43D-08 Max=5.36D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.19D-08 Max=6.68D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=7.33D-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 6 -0.003455496 0.000536226 -0.001297260 2 6 0.005420221 -0.003523421 -0.003651373 3 1 0.000508444 0.001274254 -0.000358665 4 1 0.000739605 -0.000417877 -0.001214286 5 7 0.000976922 0.001943878 0.006929624 6 1 -0.000206892 0.000992378 -0.000850374 7 6 -0.000038690 -0.000348596 0.001434316 8 1 -0.000087429 -0.000131658 0.000179616 9 1 -0.000011497 0.000230065 0.000094863 10 1 -0.000121464 -0.000078015 0.000224668 11 6 -0.003028554 -0.000497234 -0.001262355 12 1 -0.000248514 0.000041400 -0.000088108 13 1 -0.000144533 -0.000051725 -0.000037993 14 1 -0.000302124 0.000030325 -0.000102674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006929624 RMS 0.001834394 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 = 0.000000927 at pt 27 Maximum DWI gradient std dev = 0.019840966 at pt 23 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 = 0.15790 NET REACTION COORDINATE UP TO THIS POINT = 0.31585 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862944 -0.243938 0.454334 2 6 0 1.178776 -0.470736 0.180006 3 1 0 -0.709041 -0.207837 1.528682 4 1 0 1.902300 -1.137623 0.632947 5 7 0 0.007916 -0.936395 -0.380663 6 1 0 -0.152860 -1.846246 -0.773407 7 6 0 1.631997 0.925047 -0.088369 8 1 0 1.772626 1.493355 0.840365 9 1 0 2.596987 0.908678 -0.616571 10 1 0 0.928578 1.490830 -0.714511 11 6 0 -1.930734 0.609020 -0.111472 12 1 0 -2.832668 0.589458 0.515384 13 1 0 -1.597303 1.657327 -0.171245 14 1 0 -2.222151 0.306298 -1.126099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.072514 0.000000 3 H 1.085916 2.334929 0.000000 4 H 2.911554 1.083226 2.913064 0.000000 5 N 1.391084 1.379167 2.165738 2.157912 0.000000 6 H 2.139850 2.138756 2.879815 2.589142 1.003954 7 C 2.808164 1.491860 3.062472 2.201810 2.487578 8 H 3.180164 2.155548 3.086504 2.642324 3.241727 9 H 3.800854 2.132755 4.096162 2.496244 3.187983 10 H 2.754119 2.170369 3.255638 3.110070 2.617345 11 C 1.479138 3.304524 2.202248 4.277507 2.493819 12 H 2.139647 4.162712 2.484401 5.041483 3.346647 13 H 2.132004 3.515487 2.675370 4.550350 3.057447 14 H 2.155915 3.725049 3.098661 4.710651 2.659541 6 7 8 9 10 6 H 0.000000 7 C 3.366757 0.000000 8 H 4.179077 1.097860 0.000000 9 H 3.895621 1.100215 1.773156 0.000000 10 H 3.508426 1.098618 1.769198 1.769769 0.000000 11 C 3.102792 3.576794 3.924655 4.565652 3.052361 12 H 3.843827 4.517784 4.704400 5.555572 4.058581 13 H 3.837191 3.312323 3.522310 4.283791 2.589003 14 H 3.006626 4.039082 4.608072 4.883295 3.391108 11 12 13 14 11 C 0.000000 12 H 1.098552 0.000000 13 H 1.101679 1.771420 0.000000 14 H 1.098195 1.774084 1.768462 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): 9.1281903 3.4943217 2.8609344 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 117.4330692473 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000073 0.000784 -0.001037 Rot= 1.000000 -0.000396 -0.000131 0.000013 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) = 0.836599086393E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0045 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=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.49D-03 Max=2.93D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.49D-04 Max=4.74D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.44D-04 Max=1.21D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.39D-05 Max=1.35D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.78D-06 Max=1.68D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.69D-07 Max=2.55D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.39D-08 Max=4.41D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.19D-08 Max=6.45D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=7.48D-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 6 -0.004642057 0.000975967 -0.001856281 2 6 0.007585620 -0.004902066 -0.005337347 3 1 0.000678338 0.001775005 -0.000453187 4 1 0.001053845 -0.000609520 -0.001744082 5 7 0.001291531 0.002639453 0.009935508 6 1 -0.000297539 0.001368650 -0.001235292 7 6 0.000009072 -0.000514502 0.002125911 8 1 -0.000124439 -0.000199105 0.000270935 9 1 -0.000008549 0.000335034 0.000143804 10 1 -0.000168147 -0.000107095 0.000328524 11 6 -0.004363142 -0.000757922 -0.001841346 12 1 -0.000354505 0.000043018 -0.000125388 13 1 -0.000227083 -0.000073938 -0.000066441 14 1 -0.000432945 0.000027022 -0.000145319 ------------------------------------------------------------------- Cartesian Forces: Max 0.009935508 RMS 0.002599416 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 = 0.000001026 at pt 27 Maximum DWI gradient std dev = 0.011624670 at pt 24 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 0.47376 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868403 -0.242616 0.452002 2 6 0 1.187775 -0.476523 0.173501 3 1 0 -0.699349 -0.182719 1.523951 4 1 0 1.917962 -1.146928 0.608284 5 7 0 0.009216 -0.933621 -0.370358 6 1 0 -0.157575 -1.828938 -0.792216 7 6 0 1.632038 0.924431 -0.085771 8 1 0 1.770854 1.490448 0.844385 9 1 0 2.597002 0.913502 -0.614479 10 1 0 0.926207 1.489383 -0.709756 11 6 0 -1.935988 0.608069 -0.113713 12 1 0 -2.837718 0.589939 0.513589 13 1 0 -1.600716 1.656263 -0.172289 14 1 0 -2.228334 0.306555 -1.128125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.088096 0.000000 3 H 1.086850 2.339075 0.000000 4 H 2.933605 1.082429 2.935722 0.000000 5 N 1.387076 1.376126 2.157388 2.155587 0.000000 6 H 2.137703 2.138130 2.892782 2.595071 1.003682 7 C 2.811299 1.492402 3.041768 2.203178 2.483324 8 H 3.181690 2.158481 3.059935 2.652005 3.233431 9 H 3.805657 2.130493 4.079278 2.490304 3.188744 10 H 2.751387 2.171025 3.229212 3.109815 2.612855 11 C 1.477645 3.319145 2.199219 4.295838 2.495294 12 H 2.138958 4.178229 2.488062 5.063810 3.347780 13 H 2.128794 3.527609 2.659238 4.565991 3.055914 14 H 2.155876 3.738614 3.100111 4.724352 2.668122 6 7 8 9 10 6 H 0.000000 7 C 3.358991 0.000000 8 H 4.173203 1.097649 0.000000 9 H 3.891049 1.100367 1.773040 0.000000 10 H 3.491796 1.098511 1.768837 1.769823 0.000000 11 C 3.092269 3.582132 3.929023 4.570783 3.053546 12 H 3.839175 4.522150 4.707365 5.559983 4.058658 13 H 3.822773 3.315684 3.525423 4.285798 2.588834 14 H 2.993528 4.046077 4.613664 4.890407 3.394885 11 12 13 14 11 C 0.000000 12 H 1.098615 0.000000 13 H 1.102066 1.771342 0.000000 14 H 1.097911 1.773945 1.768965 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): 9.1747362 3.4811425 2.8509733 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 117.4247250452 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000042 0.000782 -0.001055 Rot= 1.000000 -0.000412 -0.000124 0.000009 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) = 0.826237003485E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0045 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=1.72D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.47D-03 Max=2.88D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.59D-04 Max=4.83D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.45D-04 Max=1.23D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.39D-05 Max=1.41D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.76D-06 Max=1.81D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.64D-07 Max=2.52D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.28D-08 Max=4.38D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.18D-08 Max=6.32D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=7.23D-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 6 -0.005428091 0.001509282 -0.002278747 2 6 0.009356226 -0.006017197 -0.006893897 3 1 0.000780100 0.002178842 -0.000545944 4 1 0.001301865 -0.000769069 -0.002225763 5 7 0.001488155 0.003106834 0.012530321 6 1 -0.000363884 0.001718223 -0.001540846 7 6 0.000105311 -0.000688729 0.002791239 8 1 -0.000157083 -0.000268196 0.000360776 9 1 -0.000002971 0.000433861 0.000193592 10 1 -0.000205534 -0.000133520 0.000425813 11 6 -0.005562275 -0.001019420 -0.002373096 12 1 -0.000447962 0.000032098 -0.000158733 13 1 -0.000316679 -0.000092930 -0.000102386 14 1 -0.000547177 0.000009921 -0.000182329 ------------------------------------------------------------------- Cartesian Forces: Max 0.012530321 RMS 0.003246590 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 = 0.000001089 at pt 28 Maximum DWI gradient std dev = 0.008462455 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 0.63167 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873474 -0.241011 0.449761 2 6 0 1.196661 -0.482216 0.166769 3 1 0 -0.690554 -0.158031 1.518887 4 1 0 1.933260 -1.156177 0.582928 5 7 0 0.010406 -0.931039 -0.359974 6 1 0 -0.162070 -1.810932 -0.810637 7 6 0 1.632178 0.923760 -0.083033 8 1 0 1.769057 1.487291 0.848669 9 1 0 2.597087 0.918527 -0.612210 10 1 0 0.923888 1.487912 -0.704808 11 6 0 -1.941363 0.607047 -0.116025 12 1 0 -2.842844 0.590161 0.511762 13 1 0 -1.604538 1.655194 -0.173577 14 1 0 -2.234593 0.306514 -1.130172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103265 0.000000 3 H 1.087831 2.344120 0.000000 4 H 2.955168 1.081661 2.959174 0.000000 5 N 1.383131 1.373354 2.149187 2.153397 0.000000 6 H 2.135263 2.137045 2.904833 2.600218 1.003522 7 C 2.814045 1.492930 3.021837 2.204607 2.479338 8 H 3.182629 2.161384 3.034133 2.661862 3.225212 9 H 3.810131 2.128398 4.063143 2.484636 3.189895 10 H 2.748220 2.171509 3.203181 3.109389 2.608578 11 C 1.476382 3.333716 2.196089 4.313954 2.496922 12 H 2.138483 4.193639 2.491273 5.085856 3.348881 13 H 2.125700 3.539926 2.643405 4.581717 3.054732 14 H 2.156065 3.752020 3.101188 4.737634 2.676707 6 7 8 9 10 6 H 0.000000 7 C 3.350712 0.000000 8 H 4.166633 1.097439 0.000000 9 H 3.886164 1.100502 1.772933 0.000000 10 H 3.474604 1.098429 1.768503 1.769850 0.000000 11 C 3.081394 3.587700 3.933533 4.576106 3.054873 12 H 3.834127 4.526686 4.710412 5.564529 4.058850 13 H 3.807964 3.319567 3.529069 4.288208 2.589040 14 H 2.980106 4.053320 4.619444 4.897752 3.398917 11 12 13 14 11 C 0.000000 12 H 1.098667 0.000000 13 H 1.102441 1.771267 0.000000 14 H 1.097632 1.773802 1.769457 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): 9.2214542 3.4678512 2.8410094 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 117.4152097990 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000007 0.000774 -0.001064 Rot= 1.000000 -0.000426 -0.000116 0.000004 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) = 0.813801591022E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0044 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=1.71D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.45D-03 Max=2.81D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.67D-04 Max=4.86D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.44D-04 Max=1.25D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.39D-05 Max=1.46D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.74D-06 Max=1.79D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.57D-07 Max=2.41D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.11D-08 Max=4.31D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.19D-08 Max=6.36D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-09 Max=7.24D-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 6 -0.005849037 0.002130190 -0.002552639 2 6 0.010734195 -0.006872264 -0.008295892 3 1 0.000821103 0.002484218 -0.000628084 4 1 0.001484846 -0.000895686 -0.002650571 5 7 0.001577278 0.003376235 0.014649182 6 1 -0.000408045 0.002019958 -0.001750747 7 6 0.000247647 -0.000869912 0.003418929 8 1 -0.000185047 -0.000339330 0.000448566 9 1 0.000005771 0.000525636 0.000244234 10 1 -0.000232930 -0.000155856 0.000515665 11 6 -0.006611314 -0.001282013 -0.002851019 12 1 -0.000528257 0.000008601 -0.000187987 13 1 -0.000413263 -0.000108217 -0.000146191 14 1 -0.000642946 -0.000021562 -0.000213444 ------------------------------------------------------------------- Cartesian Forces: Max 0.014649182 RMS 0.003772093 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 = 0.000001120 at pt 28 Maximum DWI gradient std dev = 0.006785313 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 0.78958 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878149 -0.239082 0.447634 2 6 0 1.205438 -0.487816 0.159791 3 1 0 -0.682664 -0.133803 1.513585 4 1 0 1.948181 -1.165374 0.556839 5 7 0 0.011484 -0.928638 -0.349547 6 1 0 -0.166350 -1.792389 -0.828379 7 6 0 1.632430 0.923021 -0.080140 8 1 0 1.767232 1.483834 0.853261 9 1 0 2.597259 0.923786 -0.609732 10 1 0 0.921631 1.486421 -0.699636 11 6 0 -1.946872 0.605939 -0.118419 12 1 0 -2.848059 0.590084 0.509893 13 1 0 -1.608844 1.654124 -0.175159 14 1 0 -2.240924 0.306118 -1.132243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118032 0.000000 3 H 1.088829 2.350109 0.000000 4 H 2.976253 1.080925 2.983429 0.000000 5 N 1.379287 1.370867 2.141230 2.151365 0.000000 6 H 2.132517 2.135461 2.915867 2.604461 1.003479 7 C 2.816388 1.493436 3.002748 2.206090 2.475619 8 H 3.182925 2.164235 3.009114 2.671873 3.217051 9 H 3.814282 2.126488 4.047822 2.479269 3.191458 10 H 2.744595 2.171814 3.177615 3.108786 2.604504 11 C 1.475345 3.348247 2.192915 4.331854 2.498700 12 H 2.138209 4.208952 2.494061 5.107617 3.349947 13 H 2.122738 3.552504 2.627993 4.597588 3.053938 14 H 2.156481 3.765248 3.101952 4.750461 2.685252 6 7 8 9 10 6 H 0.000000 7 C 3.341994 0.000000 8 H 4.159361 1.097232 0.000000 9 H 3.881101 1.100620 1.772836 0.000000 10 H 3.457004 1.098377 1.768201 1.769851 0.000000 11 C 3.070224 3.593523 3.938201 4.581652 3.056366 12 H 3.828670 4.531420 4.713554 5.569237 4.059180 13 H 3.792880 3.324064 3.533346 4.291102 2.589692 14 H 2.966466 4.060833 4.625424 4.905359 3.403236 11 12 13 14 11 C 0.000000 12 H 1.098711 0.000000 13 H 1.102803 1.771195 0.000000 14 H 1.097359 1.773658 1.769931 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): 9.2683235 3.4544111 2.8310328 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 117.4041752924 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000029 0.000759 -0.001064 Rot= 1.000000 -0.000437 -0.000109 -0.000002 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) = 0.799729511597E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=2.29D-02 Max=1.69D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.43D-03 Max=2.72D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.74D-04 Max=4.84D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.43D-04 Max=1.27D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.38D-05 Max=1.51D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.73D-06 Max=1.89D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.28D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.00D-08 Max=4.36D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.23D-08 Max=6.39D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=7.66D-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 6 -0.005952701 0.002824236 -0.002672884 2 6 0.011729256 -0.007479803 -0.009524303 3 1 0.000811600 0.002695455 -0.000692176 4 1 0.001605697 -0.000989852 -0.003012553 5 7 0.001577285 0.003492514 0.016245887 6 1 -0.000433414 0.002252405 -0.001852090 7 6 0.000432133 -0.001057502 0.003999947 8 1 -0.000208073 -0.000412695 0.000533592 9 1 0.000017899 0.000609164 0.000295748 10 1 -0.000249921 -0.000172962 0.000597599 11 6 -0.007499579 -0.001546558 -0.003269534 12 1 -0.000595102 -0.000027034 -0.000213162 13 1 -0.000516154 -0.000119774 -0.000197670 14 1 -0.000718925 -0.000067592 -0.000238402 ------------------------------------------------------------------- Cartesian Forces: Max 0.016245887 RMS 0.004176089 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 = 0.000001122 at pt 28 Maximum DWI gradient std dev = 0.005733152 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 0.94749 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882428 -0.236788 0.445650 2 6 0 1.214106 -0.493329 0.152544 3 1 0 -0.675669 -0.110037 1.508138 4 1 0 1.962713 -1.174522 0.529970 5 7 0 0.012453 -0.926397 -0.339122 6 1 0 -0.170428 -1.773552 -0.845091 7 6 0 1.632809 0.922204 -0.077074 8 1 0 1.765374 1.480012 0.858207 9 1 0 2.597538 0.929308 -0.607007 10 1 0 0.919450 1.484924 -0.694204 11 6 0 -1.952527 0.604728 -0.120903 12 1 0 -2.853380 0.589660 0.507972 13 1 0 -1.613715 1.653054 -0.177088 14 1 0 -2.247321 0.305297 -1.134339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132412 0.000000 3 H 1.089815 2.357074 0.000000 4 H 2.996879 1.080225 3.008488 0.000000 5 N 1.375587 1.368668 2.133618 2.149511 0.000000 6 H 2.129460 2.133350 2.925788 2.607666 1.003555 7 C 2.818319 1.493911 2.984542 2.207622 2.472154 8 H 3.182525 2.167010 2.984855 2.682020 3.208915 9 H 3.818119 2.124782 4.033357 2.474231 3.193441 10 H 2.740497 2.171932 3.152557 3.107998 2.600615 11 C 1.474531 3.362747 2.189756 4.349537 2.500622 12 H 2.138119 4.224173 2.496465 5.129091 3.350970 13 H 2.119926 3.565416 2.613122 4.613670 3.053563 14 H 2.157117 3.778273 3.102463 4.762790 2.693700 6 7 8 9 10 6 H 0.000000 7 C 3.332959 0.000000 8 H 4.151414 1.097030 0.000000 9 H 3.876051 1.100719 1.772745 0.000000 10 H 3.439225 1.098355 1.767934 1.769828 0.000000 11 C 3.058846 3.599632 3.943041 4.587455 3.058051 12 H 3.822798 4.536382 4.716809 5.574142 4.059677 13 H 3.777689 3.329274 3.538364 4.294566 2.590869 14 H 2.952755 4.068635 4.631621 4.913260 3.407885 11 12 13 14 11 C 0.000000 12 H 1.098748 0.000000 13 H 1.103150 1.771125 0.000000 14 H 1.097094 1.773515 1.770377 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): 9.3153543 3.4407836 2.8210326 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 117.3912810532 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000067 0.000734 -0.001053 Rot= 1.000000 -0.000444 -0.000101 -0.000008 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) = 0.784454785350E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=2.27D-02 Max=1.67D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.41D-03 Max=2.62D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.79D-04 Max=4.77D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.42D-04 Max=1.28D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.36D-05 Max=1.56D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.72D-06 Max=1.97D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.47D-07 Max=2.29D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.24D-08 Max=4.57D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.26D-08 Max=6.39D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=8.08D-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 6 -0.005794645 0.003570021 -0.002640825 2 6 0.012357915 -0.007859607 -0.010566000 3 1 0.000763564 0.002821636 -0.000733818 4 1 0.001668803 -0.001052923 -0.003308375 5 7 0.001511346 0.003509856 0.017296504 6 1 -0.000444565 0.002395395 -0.001837880 7 6 0.000653814 -0.001251184 0.004527329 8 1 -0.000225915 -0.000488265 0.000615082 9 1 0.000033460 0.000683036 0.000348110 10 1 -0.000256342 -0.000183883 0.000671447 11 6 -0.008220495 -0.001814358 -0.003624096 12 1 -0.000648525 -0.000073937 -0.000234382 13 1 -0.000624079 -0.000127867 -0.000256129 14 1 -0.000774338 -0.000127919 -0.000256967 ------------------------------------------------------------------- Cartesian Forces: Max 0.017296504 RMS 0.004462462 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 = 0.000001092 at pt 28 Maximum DWI gradient std dev = 0.004985647 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 1.10540 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886311 -0.234087 0.443840 2 6 0 1.222660 -0.498759 0.145005 3 1 0 -0.669537 -0.086708 1.502635 4 1 0 1.976839 -1.183625 0.502270 5 7 0 0.013319 -0.924280 -0.328751 6 1 0 -0.174334 -1.754753 -0.860364 7 6 0 1.633333 0.921291 -0.073817 8 1 0 1.763484 1.475757 0.863562 9 1 0 2.597948 0.935119 -0.603990 10 1 0 0.917366 1.483437 -0.688468 11 6 0 -1.958342 0.603391 -0.123484 12 1 0 -2.858825 0.588834 0.505987 13 1 0 -1.619241 1.651983 -0.179423 14 1 0 -2.253772 0.303967 -1.136459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.146419 0.000000 3 H 1.090760 2.365028 0.000000 4 H 3.017062 1.079567 3.034347 0.000000 5 N 1.372078 1.366755 2.126451 2.147852 0.000000 6 H 2.126096 2.130700 2.934513 2.609695 1.003749 7 C 2.819836 1.494349 2.967233 2.209195 2.468921 8 H 3.181375 2.169684 2.961301 2.692278 3.200760 9 H 3.821656 2.123303 4.019758 2.469546 3.195845 10 H 2.735921 2.171862 3.128027 3.107018 2.596883 11 C 1.473933 3.377218 2.186668 4.366995 2.502671 12 H 2.138193 4.239302 2.498528 5.150269 3.351941 13 H 2.117288 3.578736 2.598904 4.630030 3.053635 14 H 2.157961 3.791055 3.102780 4.774561 2.701978 6 7 8 9 10 6 H 0.000000 7 C 3.323783 0.000000 8 H 4.142856 1.096837 0.000000 9 H 3.871264 1.100798 1.772661 0.000000 10 H 3.421584 1.098368 1.767703 1.769787 0.000000 11 C 3.047379 3.606058 3.948072 4.593551 3.059965 12 H 3.816517 4.541605 4.720194 5.579277 4.060376 13 H 3.762618 3.335311 3.544250 4.298702 2.592665 14 H 2.939153 4.076749 4.638051 4.921490 3.412911 11 12 13 14 11 C 0.000000 12 H 1.098779 0.000000 13 H 1.103478 1.771056 0.000000 14 H 1.096837 1.773377 1.770789 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): 9.3625927 3.4269338 2.8110003 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 117.3762260118 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000106 0.000699 -0.001029 Rot= 1.000000 -0.000444 -0.000093 -0.000016 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) = 0.768392262992E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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=2.25D-02 Max=1.66D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.39D-03 Max=2.52D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.84D-04 Max=4.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.40D-04 Max=1.29D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.33D-05 Max=1.61D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.72D-06 Max=2.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.44D-07 Max=2.25D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.40D-08 Max=4.79D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.28D-08 Max=6.36D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=8.47D-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 6 -0.005433585 0.004341462 -0.002466146 2 6 0.012642821 -0.008035945 -0.011414430 3 1 0.000689814 0.002875467 -0.000751796 4 1 0.001679759 -0.001087084 -0.003537199 5 7 0.001404014 0.003483046 0.017805501 6 1 -0.000446899 0.002433813 -0.001710097 7 6 0.000907163 -0.001450181 0.004995991 8 1 -0.000238330 -0.000565767 0.000692179 9 1 0.000052338 0.000745680 0.000401203 10 1 -0.000252234 -0.000187819 0.000737282 11 6 -0.008771854 -0.002086936 -0.003911292 12 1 -0.000688846 -0.000130811 -0.000251848 13 1 -0.000735166 -0.000133107 -0.000320380 14 1 -0.000808996 -0.000201819 -0.000268966 ------------------------------------------------------------------- Cartesian Forces: Max 0.017805501 RMS 0.004639011 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 = 0.000001026 at pt 28 Maximum DWI gradient std dev = 0.004420988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 1.26331 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889801 -0.230939 0.442239 2 6 0 1.231084 -0.504111 0.137151 3 1 0 -0.664218 -0.063768 1.497151 4 1 0 1.990530 -1.192680 0.473694 5 7 0 0.014090 -0.922243 -0.318498 6 1 0 -0.178116 -1.736408 -0.873767 7 6 0 1.634021 0.920268 -0.070349 8 1 0 1.761564 1.470989 0.869381 9 1 0 2.598514 0.941235 -0.600627 10 1 0 0.915406 1.481985 -0.682384 11 6 0 -1.964326 0.601905 -0.126171 12 1 0 -2.864406 0.587542 0.503926 13 1 0 -1.625518 1.650907 -0.182229 14 1 0 -2.260259 0.302033 -1.138598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160059 0.000000 3 H 1.091638 2.373957 0.000000 4 H 3.036814 1.078956 3.060979 0.000000 5 N 1.368809 1.365109 2.119826 2.146396 0.000000 6 H 2.122452 2.127524 2.941984 2.610425 1.004058 7 C 2.820940 1.494747 2.950811 2.210798 2.465887 8 H 3.179426 2.172231 2.938366 2.702614 3.192534 9 H 3.824906 2.122076 4.007010 2.465239 3.198654 10 H 2.730871 2.171605 3.104020 3.105840 2.593278 11 C 1.473541 3.391645 2.183706 4.384205 2.504824 12 H 2.138406 4.254323 2.500305 5.171122 3.352845 13 H 2.114849 3.592532 2.585445 4.646722 3.054175 14 H 2.158995 3.803535 3.102955 4.785693 2.709996 6 7 8 9 10 6 H 0.000000 7 C 3.314702 0.000000 8 H 4.133802 1.096655 0.000000 9 H 3.867047 1.100855 1.772583 0.000000 10 H 3.404478 1.098418 1.767507 1.769731 0.000000 11 C 3.035976 3.612835 3.953314 4.599974 3.062151 12 H 3.809847 4.547125 4.723731 5.584678 4.061322 13 H 3.747947 3.342297 3.551138 4.303620 2.595185 14 H 2.925867 4.085191 4.644728 4.930078 3.418372 11 12 13 14 11 C 0.000000 12 H 1.098805 0.000000 13 H 1.103784 1.770988 0.000000 14 H 1.096590 1.773244 1.771158 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): 9.4101160 3.4128376 2.8009355 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 117.3587912463 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000147 0.000650 -0.000991 Rot= 1.000000 -0.000438 -0.000085 -0.000024 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) = 0.751918494490E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=2.23D-02 Max=1.64D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.37D-03 Max=2.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.89D-04 Max=4.50D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.38D-04 Max=1.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.31D-05 Max=1.67D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.72D-06 Max=2.03D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.43D-07 Max=2.24D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=8.49D-08 Max=5.19D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.29D-08 Max=6.29D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.74D-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 6 -0.004927068 0.005110611 -0.002168841 2 6 0.012613055 -0.008035044 -0.012070494 3 1 0.000603145 0.002872022 -0.000747994 4 1 0.001645109 -0.001095143 -0.003700610 5 7 0.001277417 0.003457357 0.017811353 6 1 -0.000446048 0.002362196 -0.001482048 7 6 0.001186217 -0.001652574 0.005402603 8 1 -0.000245034 -0.000644593 0.000763933 9 1 0.000074307 0.000795448 0.000454748 10 1 -0.000237805 -0.000184144 0.000795325 11 6 -0.009156324 -0.002365783 -0.004129088 12 1 -0.000716616 -0.000195939 -0.000265801 13 1 -0.000846964 -0.000136444 -0.000388751 14 1 -0.000823391 -0.000287970 -0.000274335 ------------------------------------------------------------------- Cartesian Forces: Max 0.017811353 RMS 0.004717765 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 = 0.000000927 at pt 19 Maximum DWI gradient std dev = 0.003985774 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15790 NET REACTION COORDINATE UP TO THIS POINT = 1.42121 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892898 -0.227308 0.440881 2 6 0 1.239348 -0.509380 0.128966 3 1 0 -0.659638 -0.041154 1.491750 4 1 0 2.003735 -1.201674 0.444224 5 7 0 0.014779 -0.920234 -0.308430 6 1 0 -0.181839 -1.718993 -0.884880 7 6 0 1.634898 0.919115 -0.066650 8 1 0 1.759626 1.465625 0.875718 9 1 0 2.599268 0.947656 -0.596864 10 1 0 0.913609 1.480600 -0.675906 11 6 0 -1.970480 0.600239 -0.128964 12 1 0 -2.870131 0.585717 0.501780 13 1 0 -1.632638 1.649818 -0.185571 14 1 0 -2.266749 0.299385 -1.140747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173322 0.000000 3 H 1.092424 2.383813 0.000000 4 H 3.056122 1.078400 3.088313 0.000000 5 N 1.365830 1.363703 2.113829 2.145144 0.000000 6 H 2.118577 2.123869 2.948187 2.609765 1.004475 7 C 2.821635 1.495100 2.935238 2.212414 2.463016 8 H 3.176632 2.174620 2.915942 2.712980 3.184183 9 H 3.827882 2.121124 3.995063 2.461330 3.201842 10 H 2.725367 2.171162 3.080515 3.104458 2.589775 11 C 1.473343 3.405991 2.180918 4.401116 2.507050 12 H 2.138731 4.269197 2.501857 5.191594 3.353660 13 H 2.112642 3.606850 2.572843 4.663781 3.055199 14 H 2.160189 3.815624 3.103033 4.796076 2.717645 6 7 8 9 10 6 H 0.000000 7 C 3.306002 0.000000 8 H 4.124414 1.096489 0.000000 9 H 3.863746 1.100887 1.772509 0.000000 10 H 3.388373 1.098507 1.767344 1.769668 0.000000 11 C 3.024811 3.619988 3.958784 4.606759 3.064661 12 H 3.802818 4.552973 4.727443 5.590380 4.062567 13 H 3.733997 3.350352 3.559173 4.309434 2.598545 14 H 2.913103 4.093972 4.651660 4.939048 3.424329 11 12 13 14 11 C 0.000000 12 H 1.098827 0.000000 13 H 1.104064 1.770919 0.000000 14 H 1.096355 1.773119 1.771476 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): 9.4580174 3.3984922 2.7908521 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 117.3388944734 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000188 0.000587 -0.000938 Rot= 1.000000 -0.000424 -0.000077 -0.000033 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) = 0.735351857824E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=2.21D-02 Max=1.62D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.38D-03 Max=2.31D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.93D-04 Max=4.43D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.35D-04 Max=1.31D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.28D-05 Max=1.72D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.73D-06 Max=2.03D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.51D-07 Max=2.29D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=8.53D-08 Max=5.56D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.29D-08 Max=6.21D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.86D-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 6 -0.004327599 0.005850414 -0.001779608 2 6 0.012305024 -0.007883440 -0.012542794 3 1 0.000515442 0.002827390 -0.000726877 4 1 0.001572140 -0.001080324 -0.003802467 5 7 0.001147534 0.003460240 0.017386964 6 1 -0.000446998 0.002188368 -0.001178073 7 6 0.001484570 -0.001854681 0.005745573 8 1 -0.000245689 -0.000723714 0.000829302 9 1 0.000099054 0.000830765 0.000508238 10 1 -0.000213441 -0.000172466 0.000845829 11 6 -0.009381998 -0.002651995 -0.004277337 12 1 -0.000732690 -0.000267182 -0.000276435 13 1 -0.000956516 -0.000139083 -0.000459125 14 1 -0.000818833 -0.000384290 -0.000273189 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386964 RMS 0.004714756 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 = 0.000000801 at pt 19 Maximum DWI gradient std dev = 0.003597388 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 = 0.15789 NET REACTION COORDINATE UP TO THIS POINT = 1.57911 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895600 -0.223164 0.439795 2 6 0 1.247401 -0.514553 0.120446 3 1 0 -0.655698 -0.018797 1.486479 4 1 0 2.016379 -1.210575 0.413886 5 7 0 0.015395 -0.918205 -0.298622 6 1 0 -0.185584 -1.702991 -0.893360 7 6 0 1.635988 0.917817 -0.062707 8 1 0 1.757690 1.459589 0.882616 9 1 0 2.600244 0.954360 -0.592647 10 1 0 0.912026 1.479328 -0.668994 11 6 0 -1.976794 0.598364 -0.131860 12 1 0 -2.875999 0.583290 0.499542 13 1 0 -1.640678 1.648700 -0.189507 14 1 0 -2.273198 0.295911 -1.142886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.186172 0.000000 3 H 1.093100 2.394495 0.000000 4 H 3.074943 1.077905 3.116213 0.000000 5 N 1.363178 1.362495 2.108527 2.144081 0.000000 6 H 2.114548 2.119820 2.953160 2.607682 1.004985 7 C 2.821929 1.495403 2.920453 2.214022 2.460275 8 H 3.172963 2.176817 2.893910 2.723307 3.175659 9 H 3.830591 2.120469 3.983837 2.457835 3.205369 10 H 2.719449 2.170542 3.057483 3.102870 2.586365 11 C 1.473322 3.420187 2.178349 4.417638 2.509304 12 H 2.139139 4.283853 2.503255 5.211587 3.354357 13 H 2.110696 3.621704 2.561184 4.681196 3.056711 14 H 2.161503 3.827203 3.103049 4.805571 2.724797 6 7 8 9 10 6 H 0.000000 7 C 3.297991 0.000000 8 H 4.114889 1.096341 0.000000 9 H 3.861707 1.100891 1.772443 0.000000 10 H 3.373757 1.098635 1.767210 1.769604 0.000000 11 C 3.014059 3.627537 3.964497 4.613929 3.067555 12 H 3.795469 4.559173 4.731354 5.596410 4.064172 13 H 3.721094 3.359584 3.568489 4.316254 2.602862 14 H 2.901035 4.103083 4.658848 4.948410 3.430846 11 12 13 14 11 C 0.000000 12 H 1.098847 0.000000 13 H 1.104312 1.770849 0.000000 14 H 1.096133 1.772999 1.771737 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): 9.5063858 3.3839258 2.7807847 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 117.3166424335 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000229 0.000509 -0.000873 Rot= 1.000000 -0.000402 -0.000069 -0.000042 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) = 0.718936915172E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=2.21D-02 Max=1.60D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.38D-03 Max=2.25D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.97D-04 Max=4.60D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.35D-04 Max=1.32D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.25D-05 Max=1.76D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.75D-06 Max=2.03D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.59D-07 Max=2.34D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.50D-08 Max=5.79D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.29D-08 Max=6.12D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.79D-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 6 -0.003679849 0.006537315 -0.001337182 2 6 0.011763048 -0.007607342 -0.012846728 3 1 0.000436683 0.002757193 -0.000694619 4 1 0.001468749 -0.001046301 -0.003848525 5 7 0.001021785 0.003498384 0.016631856 6 1 -0.000453139 0.001933719 -0.000829870 7 6 0.001795304 -0.002050880 0.006025058 8 1 -0.000239929 -0.000801624 0.000887179 9 1 0.000126198 0.000850390 0.000560906 10 1 -0.000179755 -0.000152726 0.000888986 11 6 -0.009462840 -0.002945849 -0.004358260 12 1 -0.000738154 -0.000342049 -0.000283862 13 1 -0.001060564 -0.000142379 -0.000529050 14 1 -0.000797537 -0.000487849 -0.000265890 ------------------------------------------------------------------- Cartesian Forces: Max 0.016631856 RMS 0.004648773 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 = 0.000000664 at pt 19 Maximum DWI gradient std dev = 0.003265170 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 1.73699 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897904 -0.218493 0.439001 2 6 0 1.255178 -0.519604 0.111603 3 1 0 -0.652271 0.003375 1.481360 4 1 0 2.028360 -1.219332 0.382768 5 7 0 0.015945 -0.916114 -0.289141 6 1 0 -0.189436 -1.688827 -0.898987 7 6 0 1.637313 0.916364 -0.058516 8 1 0 1.755790 1.452816 0.890098 9 1 0 2.601475 0.961292 -0.587930 10 1 0 0.910719 1.478223 -0.661627 11 6 0 -1.983246 0.596249 -0.134847 12 1 0 -2.881991 0.580200 0.497214 13 1 0 -1.649689 1.647535 -0.194080 14 1 0 -2.279547 0.291507 -1.144993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.198550 0.000000 3 H 1.093652 2.405848 0.000000 4 H 3.093196 1.077478 3.144471 0.000000 5 N 1.360877 1.361439 2.103960 2.143178 0.000000 6 H 2.110454 2.115487 2.956994 2.604216 1.005574 7 C 2.821835 1.495650 2.906367 2.215591 2.457641 8 H 3.168415 2.178785 2.872147 2.733505 3.166937 9 H 3.833032 2.120121 3.973215 2.454758 3.209189 10 H 2.713180 2.169758 3.034882 3.101078 2.583063 11 C 1.473456 3.434131 2.176033 4.433648 2.511536 12 H 2.139603 4.298190 2.504580 5.230961 3.354899 13 H 2.109036 3.637057 2.550531 4.698907 3.058705 14 H 2.162885 3.838127 3.103027 4.814016 2.731322 6 7 8 9 10 6 H 0.000000 7 C 3.290961 0.000000 8 H 4.105441 1.096215 0.000000 9 H 3.861227 1.100866 1.772384 0.000000 10 H 3.361084 1.098803 1.767099 1.769550 0.000000 11 C 3.003869 3.635485 3.970467 4.621495 3.070897 12 H 3.787837 4.565737 4.735486 5.602783 4.066203 13 H 3.709521 3.370070 3.579196 4.324170 2.608247 14 H 2.889776 4.112502 4.666281 4.958156 3.437984 11 12 13 14 11 C 0.000000 12 H 1.098863 0.000000 13 H 1.104524 1.770780 0.000000 14 H 1.095927 1.772886 1.771939 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): 9.5552858 3.3692018 2.7707898 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 117.2923565161 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000267 0.000418 -0.000796 Rot= 1.000000 -0.000374 -0.000061 -0.000051 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) = 0.702838725408E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=2.22D-02 Max=1.58D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.39D-03 Max=2.20D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.02D-04 Max=4.77D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.33D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.22D-05 Max=1.80D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.76D-06 Max=2.02D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.67D-07 Max=2.38D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.37D-08 Max=6.14D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.28D-08 Max=6.05D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.55D-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 6 -0.003019395 0.007153343 -0.000882650 2 6 0.011038563 -0.007232857 -0.013002414 3 1 0.000373980 0.002675111 -0.000657883 4 1 0.001343156 -0.000997042 -0.003845905 5 7 0.000899279 0.003561397 0.015656982 6 1 -0.000465658 0.001629272 -0.000470440 7 6 0.002111102 -0.002234284 0.006243002 8 1 -0.000227472 -0.000876417 0.000936502 9 1 0.000155304 0.000853698 0.000611731 10 1 -0.000137670 -0.000125343 0.000924894 11 6 -0.009418391 -0.003246415 -0.004376729 12 1 -0.000734306 -0.000417851 -0.000288082 13 1 -0.001155898 -0.000147658 -0.000595947 14 1 -0.000762595 -0.000594954 -0.000253061 ------------------------------------------------------------------- Cartesian Forces: Max 0.015656982 RMS 0.004539209 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 = 0.000000534 at pt 19 Maximum DWI gradient std dev = 0.003017381 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 1.89487 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899806 -0.213298 0.438501 2 6 0 1.262603 -0.524496 0.102466 3 1 0 -0.649209 0.025429 1.476390 4 1 0 2.039563 -1.227877 0.351024 5 7 0 0.016431 -0.913937 -0.280047 6 1 0 -0.193479 -1.676800 -0.901701 7 6 0 1.638894 0.914750 -0.054084 8 1 0 1.753973 1.445268 0.898161 9 1 0 2.602996 0.968368 -0.582682 10 1 0 0.909757 1.477348 -0.653799 11 6 0 -1.989799 0.593866 -0.137905 12 1 0 -2.888078 0.576402 0.494805 13 1 0 -1.659684 1.646295 -0.199311 14 1 0 -2.285730 0.286091 -1.147036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210379 0.000000 3 H 1.094077 2.417666 0.000000 4 H 3.110774 1.077123 3.172810 0.000000 5 N 1.358932 1.360487 2.100133 2.142399 0.000000 6 H 2.106389 2.111002 2.959829 2.599486 1.006218 7 C 2.821371 1.495838 2.892864 2.217093 2.455106 8 H 3.163017 2.180492 2.850540 2.743470 3.158018 9 H 3.835202 2.120076 3.963048 2.452093 3.213251 10 H 2.706645 2.168828 3.012665 3.099093 2.579917 11 C 1.473717 3.447699 2.173995 4.448996 2.513689 12 H 2.140098 4.312083 2.505916 5.249547 3.355246 13 H 2.107678 3.652829 2.540914 4.716796 3.061155 14 H 2.164279 3.848243 3.102985 4.821250 2.737094 6 7 8 9 10 6 H 0.000000 7 C 3.285145 0.000000 8 H 4.096264 1.096113 0.000000 9 H 3.862506 1.100810 1.772335 0.000000 10 H 3.350707 1.099007 1.767006 1.769512 0.000000 11 C 2.994340 3.643818 3.976701 4.629454 3.074755 12 H 3.779948 4.572662 4.739859 5.609501 4.068728 13 H 3.699469 3.381844 3.591366 4.333243 2.614791 14 H 2.879348 4.122188 4.673941 4.968263 3.445797 11 12 13 14 11 C 0.000000 12 H 1.098878 0.000000 13 H 1.104697 1.770713 0.000000 14 H 1.095739 1.772779 1.772081 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): 9.6047469 3.3544134 2.7609397 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 117.2665492032 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000301 0.000319 -0.000713 Rot= 1.000000 -0.000340 -0.000052 -0.000059 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) = 0.687149638056E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=2.23D-02 Max=1.57D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.39D-03 Max=2.15D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.07D-04 Max=4.94D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.34D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.19D-05 Max=1.84D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.77D-06 Max=2.07D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.74D-07 Max=2.42D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.09D-08 Max=6.58D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.28D-08 Max=6.00D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.15D-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 6 -0.002372884 0.007687462 -0.000452601 2 6 0.010186925 -0.006786026 -0.013032137 3 1 0.000330949 0.002591641 -0.000622716 4 1 0.001203485 -0.000936677 -0.003802410 5 7 0.000773902 0.003630163 0.014567470 6 1 -0.000483619 0.001308782 -0.000128163 7 6 0.002424664 -0.002398152 0.006403000 8 1 -0.000208270 -0.000946004 0.000976400 9 1 0.000185877 0.000840950 0.000659527 10 1 -0.000088481 -0.000091326 0.000953596 11 6 -0.009272423 -0.003551357 -0.004339997 12 1 -0.000722594 -0.000491950 -0.000288993 13 1 -0.001239810 -0.000156006 -0.000657420 14 1 -0.000717722 -0.000701501 -0.000235555 ------------------------------------------------------------------- Cartesian Forces: Max 0.014567470 RMS 0.004403716 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 = 0.000000422 at pt 28 Maximum DWI gradient std dev = 0.002873877 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 = 0.15787 NET REACTION COORDINATE UP TO THIS POINT = 2.05274 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901305 -0.207598 0.438283 2 6 0 1.269601 -0.529190 0.093080 3 1 0 -0.646350 0.047432 1.471539 4 1 0 2.049879 -1.236137 0.318859 5 7 0 0.016846 -0.911664 -0.271380 6 1 0 -0.197776 -1.667039 -0.901609 7 6 0 1.640745 0.912979 -0.049427 8 1 0 1.752298 1.436939 0.906775 9 1 0 2.604833 0.975479 -0.576893 10 1 0 0.909213 1.476764 -0.645530 11 6 0 -1.996411 0.591192 -0.141010 12 1 0 -2.894219 0.571871 0.492335 13 1 0 -1.670633 1.644947 -0.205195 14 1 0 -2.291686 0.279616 -1.148983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221581 0.000000 3 H 1.094377 2.429715 0.000000 4 H 3.127562 1.076840 3.200918 0.000000 5 N 1.357326 1.359600 2.097013 2.141702 0.000000 6 H 2.102435 2.106490 2.961834 2.593680 1.006897 7 C 2.820563 1.495964 2.879811 2.218496 2.452679 8 H 3.156833 2.181917 2.828993 2.753096 3.148933 9 H 3.837090 2.120316 3.953169 2.449815 3.217503 10 H 2.699945 2.167781 2.990778 3.096934 2.576994 11 C 1.474077 3.460764 2.172246 4.463527 2.515706 12 H 2.140607 4.325406 2.507347 5.267171 3.355359 13 H 2.106621 3.668898 2.532320 4.734711 3.064021 14 H 2.165629 3.857415 3.102930 4.827137 2.742016 6 7 8 9 10 6 H 0.000000 7 C 3.280681 0.000000 8 H 4.087508 1.096038 0.000000 9 H 3.865613 1.100724 1.772296 0.000000 10 H 3.342828 1.099242 1.766927 1.769499 0.000000 11 C 2.985499 3.652511 3.983210 4.637793 3.079193 12 H 3.771816 4.579930 4.744493 5.616558 4.071813 13 H 3.691009 3.394888 3.605024 4.343496 2.622553 14 H 2.869689 4.132092 4.681809 4.978696 3.454328 11 12 13 14 11 C 0.000000 12 H 1.098889 0.000000 13 H 1.104831 1.770650 0.000000 14 H 1.095571 1.772677 1.772166 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): 9.6547665 3.3396688 2.7513116 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 117.2398508019 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000329 0.000216 -0.000627 Rot= 1.000000 -0.000304 -0.000044 -0.000067 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) = 0.671905936875E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=2.23D-02 Max=1.55D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.40D-03 Max=2.10D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.12D-04 Max=5.12D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.35D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.18D-05 Max=1.86D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.77D-06 Max=2.19D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.81D-07 Max=2.54D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=7.87D-08 Max=6.80D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.29D-08 Max=5.97D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.10D-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 6 -0.001759202 0.008135813 -0.000074097 2 6 0.009262444 -0.006292068 -0.012957988 3 1 0.000307744 0.002513500 -0.000593451 4 1 0.001057228 -0.000869260 -0.003725851 5 7 0.000638764 0.003685748 0.013449318 6 1 -0.000504680 0.001001729 0.000176821 7 6 0.002729310 -0.002537498 0.006509915 8 1 -0.000182648 -0.001008434 0.001006337 9 1 0.000217369 0.000813371 0.000703099 10 1 -0.000033826 -0.000052253 0.000975175 11 6 -0.009050632 -0.003856994 -0.004256913 12 1 -0.000704531 -0.000562048 -0.000286447 13 1 -0.001310507 -0.000168087 -0.000711571 14 1 -0.000666836 -0.000803519 -0.000214347 ------------------------------------------------------------------- Cartesian Forces: Max 0.013449318 RMS 0.004256515 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 = 0.000000332 at pt 28 Maximum DWI gradient std dev = 0.002820979 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 = 0.15787 NET REACTION COORDINATE UP TO THIS POINT = 2.21062 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902407 -0.201424 0.438319 2 6 0 1.276111 -0.533648 0.083499 3 1 0 -0.643540 0.069446 1.466756 4 1 0 2.059215 -1.244041 0.286504 5 7 0 0.017181 -0.909299 -0.263162 6 1 0 -0.202369 -1.659496 -0.898960 7 6 0 1.642873 0.911060 -0.044567 8 1 0 1.750825 1.427851 0.915885 9 1 0 2.607011 0.982505 -0.570570 10 1 0 0.909151 1.476525 -0.636855 11 6 0 -2.003038 0.588212 -0.144132 12 1 0 -2.900367 0.566607 0.489832 13 1 0 -1.682473 1.643453 -0.211700 14 1 0 -2.297364 0.272071 -1.150800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.232087 0.000000 3 H 1.094562 2.441758 0.000000 4 H 3.143455 1.076625 3.228487 0.000000 5 N 1.356025 1.358747 2.094543 2.141049 0.000000 6 H 2.098652 2.102062 2.963188 2.587024 1.007589 7 C 2.819442 1.496027 2.867071 2.219778 2.450381 8 H 3.149961 2.183048 2.807438 2.762288 3.139737 9 H 3.838693 2.120806 3.943407 2.447890 3.221901 10 H 2.693187 2.166648 2.969158 3.094628 2.574377 11 C 1.474504 3.473213 2.170786 4.477109 2.517537 12 H 2.141114 4.338045 2.508948 5.283678 3.355203 13 H 2.105849 3.685123 2.524697 4.752480 3.067249 14 H 2.166887 3.865540 3.102868 4.831586 2.746025 6 7 8 9 10 6 H 0.000000 7 C 3.277601 0.000000 8 H 4.079258 1.095990 0.000000 9 H 3.870482 1.100612 1.772268 0.000000 10 H 3.337485 1.099501 1.766858 1.769514 0.000000 11 C 2.977309 3.661531 3.990003 4.646491 3.084270 12 H 3.763439 4.587511 4.749406 5.623934 4.075512 13 H 3.684088 3.409143 3.620148 4.354918 2.631565 14 H 2.860660 4.142164 4.689866 4.989416 3.463608 11 12 13 14 11 C 0.000000 12 H 1.098897 0.000000 13 H 1.104926 1.770596 0.000000 14 H 1.095424 1.772579 1.772199 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): 9.7053230 3.3250729 2.7419741 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 117.2129071451 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000350 0.000116 -0.000543 Rot= 1.000000 -0.000268 -0.000036 -0.000073 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) = 0.657108113824E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=2.23D-02 Max=1.54D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.40D-03 Max=2.06D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.17D-04 Max=5.29D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.36D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.89D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.77D-06 Max=2.29D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.87D-07 Max=3.02D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=7.94D-08 Max=6.27D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.30D-08 Max=5.95D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-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 6 -0.001190879 0.008500652 0.000237221 2 6 0.008313263 -0.005774020 -0.012800124 3 1 0.000301747 0.002443735 -0.000572473 4 1 0.000910721 -0.000798454 -0.003623517 5 7 0.000489846 0.003715535 0.012363510 6 1 -0.000526090 0.000728843 0.000433311 7 6 0.003019571 -0.002650150 0.006569318 8 1 -0.000151357 -0.001062192 0.001026208 9 1 0.000249183 0.000772989 0.000741396 10 1 0.000024439 -0.000010106 0.000989847 11 6 -0.008777943 -0.004158669 -0.004136750 12 1 -0.000681598 -0.000626401 -0.000280330 13 1 -0.001367314 -0.000184062 -0.000757199 14 1 -0.000613588 -0.000897699 -0.000190418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012800124 RMS 0.004107759 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= -0.0000978914 Current lowest Hessian eigenvalue = 0.0000073580 Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000264 at pt 28 Maximum DWI gradient std dev = 0.002820121 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 = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 2.36849 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903125 -0.194819 0.438568 2 6 0 1.282093 -0.537839 0.073780 3 1 0 -0.640644 0.091524 1.461975 4 1 0 2.067513 -1.251535 0.254187 5 7 0 0.017422 -0.906857 -0.255393 6 1 0 -0.207272 -1.653981 -0.894094 7 6 0 1.645280 0.909008 -0.039535 8 1 0 1.749617 1.418052 0.925418 9 1 0 2.609545 0.989326 -0.563738 10 1 0 0.909624 1.476671 -0.627821 11 6 0 -2.009643 0.584915 -0.147244 12 1 0 -2.906479 0.560630 0.487328 13 1 0 -1.695118 1.641774 -0.218776 14 1 0 -2.302733 0.263484 -1.152460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.241854 0.000000 3 H 1.094646 2.453589 0.000000 4 H 3.158375 1.076473 3.255253 0.000000 5 N 1.354986 1.357911 2.092646 2.140409 0.000000 6 H 2.095079 2.097799 2.964061 2.579760 1.008276 7 C 2.818045 1.496032 2.854515 2.220923 2.448240 8 H 3.142518 2.183891 2.785843 2.770975 3.130498 9 H 3.840008 2.121507 3.933610 2.446275 3.226405 10 H 2.686470 2.165463 2.947747 3.092208 2.572146 11 C 1.474972 3.484961 2.169603 4.489643 2.519141 12 H 2.141613 4.349918 2.510777 5.298952 3.354750 13 H 2.105333 3.701363 2.517958 4.769939 3.070774 14 H 2.168021 3.872565 3.102802 4.834562 2.749099 6 7 8 9 10 6 H 0.000000 7 C 3.275840 0.000000 8 H 4.071539 1.095968 0.000000 9 H 3.876940 1.100476 1.772249 0.000000 10 H 3.334567 1.099778 1.766798 1.769560 0.000000 11 C 2.969677 3.670845 3.997094 4.655525 3.090033 12 H 3.754803 4.595373 4.754611 5.631610 4.079869 13 H 3.678551 3.424519 3.636679 4.367471 2.641828 14 H 2.852084 4.152362 4.698101 5.000392 3.473659 11 12 13 14 11 C 0.000000 12 H 1.098902 0.000000 13 H 1.104986 1.770551 0.000000 14 H 1.095298 1.772487 1.772186 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): 9.7563938 3.3107114 2.7329774 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 117.1862878957 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000363 0.000022 -0.000463 Rot= 1.000000 -0.000233 -0.000029 -0.000078 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) = 0.642738696017E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=2.24D-02 Max=1.54D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.40D-03 Max=2.02D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.22D-04 Max=5.46D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.36D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.91D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.76D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.93D-07 Max=2.92D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=7.99D-08 Max=5.80D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=5.95D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-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 6 -0.000675445 0.008788340 0.000475868 2 6 0.007377935 -0.005251386 -0.012575732 3 1 0.000308689 0.002382509 -0.000560358 4 1 0.000768847 -0.000727304 -0.003501865 5 7 0.000327369 0.003715288 0.011346803 6 1 -0.000545468 0.000501075 0.000637713 7 6 0.003291511 -0.002736879 0.006586907 8 1 -0.000115504 -0.001106378 0.001036329 9 1 0.000280704 0.000722302 0.000773637 10 1 0.000084427 0.000033001 0.000997991 11 6 -0.008476293 -0.004451289 -0.003988181 12 1 -0.000655160 -0.000683910 -0.000270621 13 1 -0.001410610 -0.000203628 -0.000793839 14 1 -0.000561002 -0.000981740 -0.000164652 ------------------------------------------------------------------- Cartesian Forces: Max 0.012575732 RMS 0.003963804 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 = 0.000000213 at pt 28 Maximum DWI gradient std dev = 0.002834735 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 = 0.15788 NET REACTION COORDINATE UP TO THIS POINT = 2.52638 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903478 -0.187823 0.438986 2 6 0 1.287527 -0.541745 0.063979 3 1 0 -0.637561 0.113708 1.457128 4 1 0 2.074747 -1.258582 0.222119 5 7 0 0.017556 -0.904355 -0.248057 6 1 0 -0.212477 -1.650207 -0.887395 7 6 0 1.647963 0.906835 -0.034357 8 1 0 1.748728 1.407606 0.935296 9 1 0 2.612443 0.995835 -0.556436 10 1 0 0.910671 1.477224 -0.618481 11 6 0 -2.016198 0.581296 -0.150320 12 1 0 -2.912514 0.553973 0.484863 13 1 0 -1.708472 1.639872 -0.226361 14 1 0 -2.307786 0.253908 -1.153935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.250865 0.000000 3 H 1.094644 2.465045 0.000000 4 H 3.172283 1.076373 3.281012 0.000000 5 N 1.354160 1.357084 2.091241 2.139761 0.000000 6 H 2.091731 2.093755 2.964605 2.572117 1.008942 7 C 2.816413 1.495984 2.842042 2.221926 2.446284 8 H 3.134631 2.184461 2.764211 2.779113 3.121289 9 H 3.841043 2.122373 3.923661 2.444925 3.230984 10 H 2.679879 2.164257 2.926492 3.089711 2.570367 11 C 1.475457 3.495961 2.168679 4.501077 2.520490 12 H 2.142101 4.360973 2.512876 5.312924 3.353984 13 H 2.105035 3.717494 2.512004 4.786953 3.074530 14 H 2.169010 3.878485 3.102734 4.836087 2.751254 6 7 8 9 10 6 H 0.000000 7 C 3.275267 0.000000 8 H 4.064327 1.095971 0.000000 9 H 3.884745 1.100322 1.772237 0.000000 10 H 3.333857 1.100065 1.766751 1.769636 0.000000 11 C 2.962482 3.680421 4.004500 4.664879 3.096519 12 H 3.745892 4.603483 4.760122 5.639565 4.084912 13 H 3.674179 3.440911 3.654536 4.381101 2.653323 14 H 2.843768 4.162657 4.706507 5.011597 3.484491 11 12 13 14 11 C 0.000000 12 H 1.098902 0.000000 13 H 1.105016 1.770518 0.000000 14 H 1.095194 1.772398 1.772136 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): 9.8079719 3.2966424 2.7243494 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 117.1604297521 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000368 -0.000063 -0.000391 Rot= 1.000000 -0.000200 -0.000022 -0.000082 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) = 0.628774503406E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=2.24D-02 Max=1.53D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.40D-03 Max=1.99D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.27D-04 Max=5.62D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.36D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.93D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.75D-06 Max=2.41D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.98D-07 Max=2.55D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=8.02D-08 Max=5.70D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.30D-08 Max=5.95D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=6.24D-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 6 -0.000216711 0.009007178 0.000643602 2 6 0.006484165 -0.004739428 -0.012298698 3 1 0.000323801 0.002328202 -0.000556366 4 1 0.000635014 -0.000658137 -0.003366417 5 7 0.000155403 0.003688105 0.010416539 6 1 -0.000561199 0.000321092 0.000791826 7 6 0.003542751 -0.002800754 0.006568067 8 1 -0.000076399 -0.001140718 0.001037373 9 1 0.000311347 0.000663935 0.000799350 10 1 0.000144418 0.000075097 0.001000139 11 6 -0.008163326 -0.004729927 -0.003818591 12 1 -0.000626394 -0.000734077 -0.000257423 13 1 -0.001441564 -0.000226164 -0.000821631 14 1 -0.000511307 -0.001054404 -0.000137770 ------------------------------------------------------------------- Cartesian Forces: Max 0.012298698 RMS 0.003827979 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 = 0.000000176 at pt 28 Maximum DWI gradient std dev = 0.002845747 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15789 NET REACTION COORDINATE UP TO THIS POINT = 2.68427 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903490 -0.180478 0.439527 2 6 0 1.292415 -0.545355 0.054144 3 1 0 -0.634226 0.136025 1.452152 4 1 0 2.080924 -1.265165 0.190477 5 7 0 0.017574 -0.901808 -0.241129 6 1 0 -0.217958 -1.647849 -0.879246 7 6 0 1.650917 0.904557 -0.029062 8 1 0 1.748203 1.396587 0.945436 9 1 0 2.615709 1.001940 -0.548712 10 1 0 0.912316 1.478190 -0.608887 11 6 0 -2.022686 0.577356 -0.153339 12 1 0 -2.918442 0.546680 0.482474 13 1 0 -1.722445 1.637713 -0.234391 14 1 0 -2.312528 0.243411 -1.155206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259127 0.000000 3 H 1.094571 2.476015 0.000000 4 H 3.185169 1.076317 3.305631 0.000000 5 N 1.353502 1.356268 2.090249 2.139094 0.000000 6 H 2.088610 2.089960 2.964945 2.564296 1.009577 7 C 2.814583 1.495892 2.829579 2.222790 2.444532 8 H 3.126428 2.184785 2.742580 2.786680 3.112174 9 H 3.841808 2.123362 3.913482 2.443800 3.235609 10 H 2.673482 2.163058 2.905355 3.087170 2.569085 11 C 1.475942 3.506198 2.167994 4.511398 2.521566 12 H 2.142576 4.371192 2.515264 5.325571 3.352895 13 H 2.104917 3.733419 2.506734 4.803419 3.078454 14 H 2.169849 3.883335 3.102668 4.836227 2.752534 6 7 8 9 10 6 H 0.000000 7 C 3.275711 0.000000 8 H 4.057566 1.095995 0.000000 9 H 3.893624 1.100155 1.772228 0.000000 10 H 3.335076 1.100356 1.766716 1.769740 0.000000 11 C 2.955591 3.690240 4.012237 4.674537 3.103750 12 H 3.736690 4.611810 4.765946 5.647781 4.090659 13 H 3.670727 3.458215 3.673626 4.395746 2.666020 14 H 2.835532 4.173035 4.715087 5.023019 3.496107 11 12 13 14 11 C 0.000000 12 H 1.098899 0.000000 13 H 1.105021 1.770496 0.000000 14 H 1.095109 1.772315 1.772054 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): 9.8600768 3.2828944 2.7160959 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 117.1356200720 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000366 -0.000137 -0.000327 Rot= 1.000000 -0.000171 -0.000016 -0.000084 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) = 0.615193311752E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=2.24D-02 Max=1.53D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.39D-03 Max=1.96D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.32D-04 Max=5.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.36D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.94D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.73D-06 Max=2.44D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.02D-07 Max=2.59D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=8.02D-08 Max=5.59D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.29D-08 Max=9.10D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=8.21D-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 6 0.000184195 0.009165672 0.000746438 2 6 0.005649724 -0.004249146 -0.011979772 3 1 0.000342653 0.002278426 -0.000559049 4 1 0.000511330 -0.000592597 -0.003221783 5 7 -0.000019837 0.003641770 0.009576495 6 1 -0.000572415 0.000185978 0.000900756 7 6 0.003772270 -0.002846104 0.006517665 8 1 -0.000035388 -0.001165464 0.001030241 9 1 0.000340619 0.000600345 0.000818364 10 1 0.000202973 0.000114551 0.000996909 11 6 -0.007852116 -0.004990287 -0.003633859 12 1 -0.000596270 -0.000776885 -0.000240945 13 1 -0.001461790 -0.000250882 -0.000841136 14 1 -0.000465949 -0.001115377 -0.000110323 ------------------------------------------------------------------- Cartesian Forces: Max 0.011979772 RMS 0.003701469 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 = 0.000000148 at pt 27 Maximum DWI gradient std dev = 0.002848988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15790 NET REACTION COORDINATE UP TO THIS POINT = 2.84216 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903192 -0.172822 0.440146 2 6 0 1.296772 -0.548671 0.044318 3 1 0 -0.630610 0.158484 1.446990 4 1 0 2.086076 -1.271285 0.159401 5 7 0 0.017469 -0.899227 -0.234576 6 1 0 -0.223682 -1.646582 -0.869999 7 6 0 1.654136 0.902183 -0.023675 8 1 0 1.748075 1.385066 0.955763 9 1 0 2.619342 1.007569 -0.540616 10 1 0 0.914571 1.479558 -0.599089 11 6 0 -2.029099 0.573099 -0.156284 12 1 0 -2.924237 0.538795 0.480201 13 1 0 -1.736954 1.635268 -0.242801 14 1 0 -2.316985 0.232072 -1.156254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266668 0.000000 3 H 1.094440 2.486435 0.000000 4 H 3.197055 1.076297 3.329040 0.000000 5 N 1.352972 1.355466 2.089599 2.138405 0.000000 6 H 2.085709 2.086425 2.965180 2.556462 1.010176 7 C 2.812595 1.495763 2.817093 2.223522 2.442998 8 H 3.118027 2.184890 2.721020 2.793678 3.103208 9 H 3.842325 2.124434 3.903038 2.442861 3.240258 10 H 2.667327 2.161889 2.884313 3.084618 2.568323 11 C 1.476413 3.515683 2.167525 4.520627 2.522363 12 H 2.143042 4.380582 2.517944 5.336903 3.351485 13 H 2.104939 3.749069 2.502056 4.819271 3.082489 14 H 2.170540 3.887181 3.102605 4.835078 2.752999 6 7 8 9 10 6 H 0.000000 7 C 3.276991 0.000000 8 H 4.051188 1.096038 0.000000 9 H 3.903306 1.099980 1.772219 0.000000 10 H 3.337928 1.100646 1.766698 1.769869 0.000000 11 C 2.948882 3.700285 4.020321 4.684493 3.111742 12 H 3.727185 4.620329 4.772089 5.656243 4.097114 13 H 3.667957 3.476338 3.693857 4.411350 2.679882 14 H 2.827225 4.183490 4.723846 5.034653 3.508505 11 12 13 14 11 C 0.000000 12 H 1.098891 0.000000 13 H 1.105006 1.770487 0.000000 14 H 1.095043 1.772236 1.771946 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): 9.9127602 3.2694709 2.7082047 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 117.1120101127 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000360 -0.000202 -0.000271 Rot= 1.000000 -0.000145 -0.000011 -0.000085 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) = 0.601976521504E-01 A.U. after 13 cycles NFock= 12 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=2.24D-02 Max=1.53D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.38D-03 Max=1.93D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.36D-04 Max=5.93D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.36D-04 Max=1.35D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.17D-05 Max=1.95D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.71D-06 Max=2.45D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.05D-07 Max=3.40D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=8.01D-08 Max=5.48D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.28D-08 Max=8.69D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=8.55D-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 6 0.000527891 0.009271541 0.000792292 2 6 0.004884365 -0.003787751 -0.011627065 3 1 0.000361668 0.002230809 -0.000566638 4 1 0.000398842 -0.000531718 -0.003071747 5 7 -0.000191478 0.003585910 0.008822116 6 1 -0.000578883 0.000089786 0.000971175 7 6 0.003980130 -0.002877570 0.006439972 8 1 0.000006298 -0.001181230 0.001015974 9 1 0.000368093 0.000533656 0.000830778 10 1 0.000259015 0.000150160 0.000988950 11 6 -0.007551635 -0.005228980 -0.003438474 12 1 -0.000565547 -0.000812630 -0.000221494 13 1 -0.001473041 -0.000276984 -0.000853130 14 1 -0.000425718 -0.001164998 -0.000082709 ------------------------------------------------------------------- Cartesian Forces: Max 0.011627065 RMS 0.003584092 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 = 0.000000126 at pt 27 Maximum DWI gradient std dev = 0.002847010 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15790 NET REACTION COORDINATE UP TO THIS POINT = 3.00006 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902614 -0.164888 0.440801 2 6 0 1.300627 -0.551697 0.034539 3 1 0 -0.626711 0.181080 1.441598 4 1 0 2.090252 -1.276956 0.128998 5 7 0 0.017241 -0.896617 -0.228368 6 1 0 -0.229610 -1.646111 -0.859964 7 6 0 1.657613 0.899721 -0.018219 8 1 0 1.748368 1.373117 0.966205 9 1 0 2.623337 1.012666 -0.532203 10 1 0 0.917436 1.481307 -0.589132 11 6 0 -2.035438 0.568531 -0.159138 12 1 0 -2.929883 0.530365 0.478081 13 1 0 -1.751930 1.632513 -0.251530 14 1 0 -2.321188 0.219968 -1.157066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273530 0.000000 3 H 1.094262 2.496279 0.000000 4 H 3.207983 1.076304 3.351220 0.000000 5 N 1.352534 1.354684 2.089233 2.137695 0.000000 6 H 2.083013 2.083147 2.965384 2.548740 1.010736 7 C 2.810489 1.495606 2.804576 2.224133 2.441683 8 H 3.109535 2.184807 2.699620 2.800122 3.094431 9 H 3.842616 2.125556 3.892330 2.442075 3.244906 10 H 2.661447 2.160765 2.863362 3.082080 2.568078 11 C 1.476861 3.524450 2.167252 4.528814 2.522883 12 H 2.143499 4.389168 2.520905 5.346963 3.349759 13 H 2.105068 3.764400 2.497891 4.834477 3.086584 14 H 2.171093 3.890107 3.102550 4.832757 2.752724 6 7 8 9 10 6 H 0.000000 7 C 3.278933 0.000000 8 H 4.045123 1.096098 0.000000 9 H 3.913543 1.099799 1.772208 0.000000 10 H 3.342126 1.100930 1.766699 1.770018 0.000000 11 C 2.942246 3.710548 4.028764 4.694743 3.120499 12 H 3.717376 4.629023 4.778548 5.664939 4.104277 13 H 3.665654 3.495196 3.715138 4.427860 2.694875 14 H 2.818726 4.194030 4.732791 5.046498 3.521677 11 12 13 14 11 C 0.000000 12 H 1.098879 0.000000 13 H 1.104976 1.770490 0.000000 14 H 1.094993 1.772163 1.771816 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): 9.9661063 3.2563549 2.7006504 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 117.0896405527 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000350 -0.000258 -0.000223 Rot= 1.000000 -0.000123 -0.000006 -0.000085 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) = 0.589109601305E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=2.24D-02 Max=1.53D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.37D-03 Max=1.90D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.39D-04 Max=6.07D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.35D-04 Max=1.35D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.18D-05 Max=1.96D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.68D-06 Max=2.45D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.08D-07 Max=3.96D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.10D-08 Max=5.36D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.31D-08 Max=7.59D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=8.57D-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 6 0.000816197 0.009331350 0.000789539 2 6 0.004191900 -0.003359411 -0.011246705 3 1 0.000378239 0.002183386 -0.000577479 4 1 0.000297851 -0.000476072 -0.002919348 5 7 -0.000353345 0.003529836 0.008144536 6 1 -0.000580722 0.000025537 0.001010156 7 6 0.004167133 -0.002899378 0.006338759 8 1 0.000047619 -0.001188838 0.000995643 9 1 0.000393502 0.000465603 0.000836871 10 1 0.000311806 0.000181161 0.000976888 11 6 -0.007267485 -0.005443636 -0.003235766 12 1 -0.000534794 -0.000841788 -0.000199429 13 1 -0.001476992 -0.000303736 -0.000858463 14 1 -0.000390909 -0.001204015 -0.000055203 ------------------------------------------------------------------- Cartesian Forces: Max 0.011246705 RMS 0.003474919 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 = 0.000000110 at pt 27 Maximum DWI gradient std dev = 0.002843590 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 3.15797 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901789 -0.156705 0.441454 2 6 0 1.304011 -0.554446 0.024841 3 1 0 -0.622552 0.203795 1.435942 4 1 0 2.093510 -1.282201 0.099346 5 7 0 0.016891 -0.893976 -0.222476 6 1 0 -0.235699 -1.646179 -0.849397 7 6 0 1.661340 0.897175 -0.012713 8 1 0 1.749096 1.360805 0.976700 9 1 0 2.627687 1.017190 -0.523525 10 1 0 0.920905 1.483406 -0.579055 11 6 0 -2.041708 0.563661 -0.161888 12 1 0 -2.935367 0.521433 0.476149 13 1 0 -1.767317 1.629428 -0.260525 14 1 0 -2.325175 0.207173 -1.157628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279763 0.000000 3 H 1.094047 2.505550 0.000000 4 H 3.218011 1.076330 3.372190 0.000000 5 N 1.352163 1.353929 2.089100 2.136968 0.000000 6 H 2.080506 2.080116 2.965609 2.541222 1.011258 7 C 2.808302 1.495426 2.792049 2.224637 2.440581 8 H 3.101051 2.184565 2.678487 2.806038 3.085870 9 H 3.842709 2.126703 3.881389 2.441417 3.249529 10 H 2.655865 2.159699 2.842512 3.079580 2.568333 11 C 1.477283 3.532544 2.167156 4.536020 2.523134 12 H 2.143949 4.396991 2.524125 5.355808 3.347729 13 H 2.105276 3.779392 2.494176 4.849029 3.090699 14 H 2.171520 3.892209 3.102505 4.829389 2.751784 6 7 8 9 10 6 H 0.000000 7 C 3.281379 0.000000 8 H 4.039307 1.096172 0.000000 9 H 3.924119 1.099618 1.772193 0.000000 10 H 3.347405 1.101205 1.766722 1.770182 0.000000 11 C 2.935597 3.721027 4.037576 4.705286 3.130021 12 H 3.707266 4.637875 4.785321 5.673861 4.112139 13 H 3.663636 3.514725 3.737386 4.445230 2.710964 14 H 2.809952 4.204668 4.741931 5.058563 3.535612 11 12 13 14 11 C 0.000000 12 H 1.098864 0.000000 13 H 1.104934 1.770503 0.000000 14 H 1.094958 1.772095 1.771668 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): 10.0202283 3.2435152 2.6933984 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 117.0684711171 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000337 -0.000307 -0.000181 Rot= 1.000000 -0.000104 -0.000003 -0.000085 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) = 0.576581561231E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=2.24D-02 Max=1.54D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.36D-03 Max=1.88D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.42D-04 Max=6.21D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.35D-04 Max=1.34D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.19D-05 Max=1.96D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.65D-06 Max=2.43D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.13D-07 Max=4.24D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.20D-08 Max=5.24D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.31D-08 Max=6.71D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.53D-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 6 0.001051714 0.009350507 0.000746198 2 6 0.003572155 -0.002965947 -0.010843440 3 1 0.000390703 0.002134784 -0.000590132 4 1 0.000208126 -0.000425876 -0.002766973 5 7 -0.000500565 0.003481206 0.007533265 6 1 -0.000578283 -0.000013610 0.001024373 7 6 0.004334586 -0.002914961 0.006217373 8 1 0.000087763 -0.001189190 0.000970291 9 1 0.000416686 0.000397554 0.000837073 10 1 0.000360913 0.000207173 0.000961301 11 6 -0.007002772 -0.005632832 -0.003028226 12 1 -0.000504427 -0.000864914 -0.000175137 13 1 -0.001475118 -0.000330517 -0.000857959 14 1 -0.000361480 -0.001233376 -0.000028006 ------------------------------------------------------------------- Cartesian Forces: Max 0.010843440 RMS 0.003372698 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 = 0.000000096 at pt 27 Maximum DWI gradient std dev = 0.002841567 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 3.31588 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900750 -0.148301 0.442071 2 6 0 1.306962 -0.556933 0.015253 3 1 0 -0.618171 0.226604 1.429997 4 1 0 2.095915 -1.287052 0.070499 5 7 0 0.016427 -0.891295 -0.216873 6 1 0 -0.241912 -1.646579 -0.838508 7 6 0 1.665312 0.894547 -0.007176 8 1 0 1.750268 1.348190 0.987193 9 1 0 2.632385 1.021112 -0.514634 10 1 0 0.924970 1.485818 -0.568893 11 6 0 -2.047919 0.558500 -0.164525 12 1 0 -2.940684 0.512039 0.474439 13 1 0 -1.783074 1.626000 -0.269733 14 1 0 -2.328989 0.193758 -1.157928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.285421 0.000000 3 H 1.093801 2.514273 0.000000 4 H 3.227201 1.076370 3.391998 0.000000 5 N 1.351837 1.353204 2.089161 2.136230 0.000000 6 H 2.078169 2.077317 2.965889 2.533967 1.011743 7 C 2.806071 1.495231 2.779552 2.225046 2.439678 8 H 3.092659 2.184189 2.657731 2.811459 3.077543 9 H 3.842637 2.127852 3.870265 2.440862 3.254105 10 H 2.650594 2.158698 2.821784 3.077133 2.569053 11 C 1.477675 3.540020 2.167218 4.542319 2.523127 12 H 2.144394 4.404095 2.527574 5.363509 3.345410 13 H 2.105541 3.794039 2.490861 4.862940 3.094798 14 H 2.171835 3.893588 3.102472 4.825102 2.750255 6 7 8 9 10 6 H 0.000000 7 C 3.284195 0.000000 8 H 4.033684 1.096257 0.000000 9 H 3.934851 1.099437 1.772172 0.000000 10 H 3.353538 1.101469 1.766766 1.770356 0.000000 11 C 2.928871 3.731725 4.046763 4.716125 3.140303 12 H 3.696867 4.646877 4.792400 5.683003 4.120688 13 H 3.661756 3.534873 3.760525 4.463423 2.728122 14 H 2.800849 4.215421 4.751273 5.070855 3.550300 11 12 13 14 11 C 0.000000 12 H 1.098846 0.000000 13 H 1.104884 1.770526 0.000000 14 H 1.094937 1.772032 1.771505 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): 10.0752638 3.2309112 2.6864084 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 117.0484048112 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000323 -0.000350 -0.000145 Rot= 1.000000 -0.000087 0.000000 -0.000084 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) = 0.564384136820E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=2.24D-02 Max=1.55D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.35D-03 Max=1.88D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.45D-04 Max=6.34D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.34D-04 Max=1.33D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.96D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.61D-06 Max=2.41D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.18D-07 Max=4.29D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.29D-08 Max=5.12D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.30D-08 Max=6.06D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.47D-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 6 0.001237584 0.009333492 0.000669574 2 6 0.003022442 -0.002607516 -0.010421171 3 1 0.000398174 0.002084203 -0.000603452 4 1 0.000129092 -0.000381067 -0.002616426 5 7 -0.000629853 0.003445404 0.006977848 6 1 -0.000572012 -0.000033713 0.001019699 7 6 0.004484074 -0.002926809 0.006078836 8 1 0.000126137 -0.001183185 0.000940894 9 1 0.000437590 0.000330533 0.000831904 10 1 0.000406151 0.000228124 0.000942700 11 6 -0.006758809 -0.005795979 -0.002817752 12 1 -0.000474739 -0.000882568 -0.000149010 13 1 -0.001468655 -0.000356827 -0.000852377 14 1 -0.000337176 -0.001254091 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.010421171 RMS 0.003276150 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 = 0.000000086 at pt 27 Maximum DWI gradient std dev = 0.002842967 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 3.47379 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899532 -0.139698 0.442623 2 6 0 1.309516 -0.559174 0.005802 3 1 0 -0.613614 0.249474 1.423747 4 1 0 2.097533 -1.291543 0.042492 5 7 0 0.015857 -0.888563 -0.211538 6 1 0 -0.248211 -1.647141 -0.827462 7 6 0 1.669525 0.891837 -0.001623 8 1 0 1.751885 1.335327 0.997636 9 1 0 2.637422 1.024413 -0.505579 10 1 0 0.929617 1.488505 -0.558679 11 6 0 -2.054085 0.553057 -0.167037 12 1 0 -2.945829 0.502220 0.472982 13 1 0 -1.799167 1.622216 -0.279112 14 1 0 -2.332671 0.179784 -1.157958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290560 0.000000 3 H 1.093531 2.522481 0.000000 4 H 3.235622 1.076420 3.410706 0.000000 5 N 1.351540 1.352512 2.089383 2.135486 0.000000 6 H 2.075986 2.074733 2.966245 2.527011 1.012193 7 C 2.803832 1.495023 2.767135 2.225373 2.438956 8 H 3.084437 2.183703 2.637467 2.816419 3.069459 9 H 3.842432 2.128988 3.859024 2.440392 3.258610 10 H 2.645645 2.157765 2.801209 3.074752 2.570198 11 C 1.478036 3.546935 2.167422 4.547789 2.522877 12 H 2.144834 4.410530 2.531217 5.370140 3.342817 13 H 2.105846 3.808353 2.487908 4.876237 3.098853 14 H 2.172053 3.894345 3.102453 4.820020 2.748210 6 7 8 9 10 6 H 0.000000 7 C 3.287268 0.000000 8 H 4.028211 1.096350 0.000000 9 H 3.945591 1.099260 1.772145 0.000000 10 H 3.360327 1.101720 1.766834 1.770536 0.000000 11 C 2.922022 3.742647 4.056331 4.727264 3.151337 12 H 3.686197 4.656022 4.799775 5.692359 4.129911 13 H 3.659898 3.555598 3.784489 4.482407 2.746324 14 H 2.791389 4.226310 4.760825 5.083386 3.565726 11 12 13 14 11 C 0.000000 12 H 1.098825 0.000000 13 H 1.104828 1.770557 0.000000 14 H 1.094928 1.771974 1.771330 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): 10.1313683 3.2184968 2.6796370 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 117.0293070920 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000309 -0.000389 -0.000115 Rot= 1.000000 -0.000073 0.000002 -0.000083 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) = 0.552510976889E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=2.24D-02 Max=1.56D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.33D-03 Max=1.89D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.46D-04 Max=6.46D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.34D-04 Max=1.31D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.95D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.58D-06 Max=2.38D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.22D-07 Max=4.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.36D-08 Max=5.00D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.29D-08 Max=6.07D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=8.40D-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 6 0.001377364 0.009284119 0.000566132 2 6 0.002538571 -0.002283094 -0.009983311 3 1 0.000400360 0.002031321 -0.000616590 4 1 0.000059996 -0.000341431 -0.002469007 5 7 -0.000739449 0.003425475 0.006468775 6 1 -0.000562383 -0.000039810 0.001001032 7 6 0.004617284 -0.002936522 0.005925911 8 1 0.000162345 -0.001171667 0.000908343 9 1 0.000456243 0.000265309 0.000821948 10 1 0.000447518 0.000244174 0.000921531 11 6 -0.006535705 -0.005933160 -0.002605840 12 1 -0.000445930 -0.000895286 -0.000121435 13 1 -0.001458596 -0.000382280 -0.000842388 14 1 -0.000317619 -0.001267148 0.000024899 ------------------------------------------------------------------- Cartesian Forces: Max 0.009983311 RMS 0.003184129 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 = 0.000000077 at pt 27 Maximum DWI gradient std dev = 0.002848594 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 = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 3.63171 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898166 -0.130920 0.443082 2 6 0 1.311711 -0.561185 -0.003486 3 1 0 -0.608933 0.272372 1.417183 4 1 0 2.098428 -1.295707 0.015344 5 7 0 0.015191 -0.885765 -0.206454 6 1 0 -0.254561 -1.647737 -0.816386 7 6 0 1.673975 0.889043 0.003932 8 1 0 1.753944 1.322265 1.007989 9 1 0 2.642789 1.027079 -0.496406 10 1 0 0.934833 1.491427 -0.548439 11 6 0 -2.060220 0.547345 -0.169418 12 1 0 -2.950801 0.492009 0.471806 13 1 0 -1.815572 1.618070 -0.288619 14 1 0 -2.336263 0.165309 -1.157708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295236 0.000000 3 H 1.093240 2.530217 0.000000 4 H 3.243341 1.076476 3.428386 0.000000 5 N 1.351262 1.351855 2.089740 2.134742 0.000000 6 H 2.073938 2.072344 2.966687 2.520369 1.012613 7 C 2.801622 1.494808 2.754856 2.225628 2.438395 8 H 3.076451 2.183125 2.617805 2.820955 3.061622 9 H 3.842130 2.130099 3.847740 2.439990 3.263022 10 H 2.641024 2.156902 2.780824 3.072445 2.571719 11 C 1.478367 3.553350 2.167751 4.552508 2.522402 12 H 2.145268 4.416348 2.535019 5.375779 3.339972 13 H 2.106178 3.822350 2.485285 4.888956 3.102843 14 H 2.172188 3.894578 3.102450 4.814260 2.745720 6 7 8 9 10 6 H 0.000000 7 C 3.290505 0.000000 8 H 4.022853 1.096451 0.000000 9 H 3.956219 1.099087 1.772113 0.000000 10 H 3.367611 1.101958 1.766926 1.770717 0.000000 11 C 2.915022 3.753801 4.066280 4.738709 3.163114 12 H 3.675277 4.665308 4.807436 5.701928 4.139793 13 H 3.657976 3.576871 3.809217 4.502158 2.765551 14 H 2.781567 4.237358 4.770595 5.096168 3.581880 11 12 13 14 11 C 0.000000 12 H 1.098801 0.000000 13 H 1.104769 1.770594 0.000000 14 H 1.094928 1.771921 1.771143 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): 10.1887083 3.2062231 2.6730396 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 117.0110193525 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000294 -0.000425 -0.000087 Rot= 1.000000 -0.000060 0.000004 -0.000081 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) = 0.540956929916E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=2.24D-02 Max=1.58D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.32D-03 Max=1.91D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.47D-04 Max=6.57D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.33D-04 Max=1.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.94D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.54D-06 Max=2.35D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.26D-07 Max=4.04D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.42D-08 Max=4.88D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.27D-08 Max=6.14D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=8.32D-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 6 0.001474913 0.009205763 0.000441507 2 6 0.002115581 -0.001990927 -0.009533031 3 1 0.000397397 0.001976168 -0.000628963 4 1 -0.000000003 -0.000306636 -0.002325599 5 7 -0.000828909 0.003422396 0.005997876 6 1 -0.000549867 -0.000035927 0.000972302 7 6 0.004735868 -0.002944928 0.005761160 8 1 0.000196140 -0.001155401 0.000873437 9 1 0.000472735 0.000202436 0.000807814 10 1 0.000485137 0.000255641 0.000898183 11 6 -0.006332773 -0.006044974 -0.002393713 12 1 -0.000418127 -0.000903559 -0.000092783 13 1 -0.001445724 -0.000406584 -0.000828581 14 1 -0.000302368 -0.001273470 0.000050392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009533031 RMS 0.003095715 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 = 0.000000069 at pt 27 Maximum DWI gradient std dev = 0.002858933 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 3.78962 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896684 -0.121986 0.443424 2 6 0 1.313583 -0.562984 -0.012589 3 1 0 -0.604181 0.295265 1.410300 4 1 0 2.098661 -1.299581 -0.010932 5 7 0 0.014442 -0.882884 -0.201610 6 1 0 -0.260931 -1.648265 -0.805381 7 6 0 1.678661 0.886162 0.009477 8 1 0 1.756441 1.309048 1.018217 9 1 0 2.648480 1.029103 -0.487157 10 1 0 0.940607 1.494545 -0.538201 11 6 0 -2.066338 0.541375 -0.171657 12 1 0 -2.955600 0.481439 0.470939 13 1 0 -1.832272 1.613556 -0.298217 14 1 0 -2.339806 0.150385 -1.157168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299501 0.000000 3 H 1.092934 2.537523 0.000000 4 H 3.250425 1.076534 3.445111 0.000000 5 N 1.350994 1.351234 2.090211 2.134002 0.000000 6 H 2.072010 2.070133 2.967216 2.514042 1.013004 7 C 2.799477 1.494588 2.742778 2.225823 2.437972 8 H 3.068765 2.182473 2.598850 2.825103 3.054031 9 H 3.841767 2.131175 3.836491 2.439643 3.267321 10 H 2.636740 2.156109 2.760670 3.070219 2.573567 11 C 1.478669 3.559323 2.168193 4.556553 2.521717 12 H 2.145697 4.421600 2.538943 5.380501 3.336893 13 H 2.106528 3.836054 2.482967 4.901136 3.106751 14 H 2.172253 3.894381 3.102462 4.807936 2.742849 6 7 8 9 10 6 H 0.000000 7 C 3.293832 0.000000 8 H 4.017587 1.096558 0.000000 9 H 3.966641 1.098920 1.772075 0.000000 10 H 3.375253 1.102182 1.767040 1.770896 0.000000 11 C 2.907856 3.765197 4.076612 4.750466 3.175627 12 H 3.664134 4.674733 4.815370 5.711707 4.150323 13 H 3.655928 3.598670 3.834656 4.522656 2.785788 14 H 2.771392 4.248588 4.780590 5.109213 3.598749 11 12 13 14 11 C 0.000000 12 H 1.098776 0.000000 13 H 1.104707 1.770637 0.000000 14 H 1.094938 1.771873 1.770949 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): 10.2474556 3.1940410 2.6665710 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 116.9933683686 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000279 -0.000458 -0.000064 Rot= 1.000000 -0.000049 0.000004 -0.000080 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) = 0.529717445088E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=2.24D-02 Max=1.59D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.30D-03 Max=1.92D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.48D-04 Max=6.68D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.32D-04 Max=1.29D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.93D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.50D-06 Max=2.39D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.29D-07 Max=3.85D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.47D-08 Max=4.76D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.25D-08 Max=6.28D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=8.25D-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 6 0.001534284 0.009101522 0.000300560 2 6 0.001748217 -0.001728822 -0.009073448 3 1 0.000389691 0.001919012 -0.000640200 4 1 -0.000051766 -0.000276287 -0.002186736 5 7 -0.000898821 0.003435503 0.005558446 6 1 -0.000534907 -0.000025175 0.000936561 7 6 0.004841332 -0.002952266 0.005586984 8 1 0.000227393 -0.001135066 0.000836878 9 1 0.000487195 0.000142301 0.000790122 10 1 0.000519209 0.000262943 0.000872991 11 6 -0.006148815 -0.006132397 -0.002182415 12 1 -0.000391403 -0.000907834 -0.000063399 13 1 -0.001430650 -0.000429529 -0.000811475 14 1 -0.000290959 -0.001273903 0.000075130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101522 RMS 0.003010236 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 = 0.000000063 at pt 26 Maximum DWI gradient std dev = 0.002874353 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 3.94754 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895116 -0.112916 0.443629 2 6 0 1.315165 -0.564586 -0.021483 3 1 0 -0.599409 0.318121 1.403094 4 1 0 2.098290 -1.303198 -0.036330 5 7 0 0.013621 -0.879905 -0.196995 6 1 0 -0.267290 -1.648653 -0.794521 7 6 0 1.683581 0.883192 0.015000 8 1 0 1.759369 1.295718 1.028291 9 1 0 2.654487 1.030483 -0.477869 10 1 0 0.946926 1.497822 -0.527988 11 6 0 -2.072455 0.535158 -0.173748 12 1 0 -2.960228 0.470537 0.470406 13 1 0 -1.849254 1.608670 -0.307870 14 1 0 -2.343338 0.135056 -1.156331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303406 0.000000 3 H 1.092615 2.544442 0.000000 4 H 3.256933 1.076593 3.460954 0.000000 5 N 1.350731 1.350647 2.090779 2.133269 0.000000 6 H 2.070186 2.068080 2.967830 2.508020 1.013372 7 C 2.797433 1.494363 2.730962 2.225965 2.437666 8 H 3.061433 2.181760 2.580699 2.828896 3.046686 9 H 3.841380 2.132209 3.825353 2.439340 3.271490 10 H 2.632800 2.155383 2.740789 3.068075 2.575694 11 C 1.478946 3.564911 2.168732 4.559995 2.520844 12 H 2.146118 4.426333 2.542952 5.384378 3.333601 13 H 2.106891 3.849495 2.480933 4.912822 3.110563 14 H 2.172259 3.893844 3.102492 4.801150 2.739658 6 7 8 9 10 6 H 0.000000 7 C 3.297189 0.000000 8 H 4.012395 1.096668 0.000000 9 H 3.976785 1.098760 1.772034 0.000000 10 H 3.383145 1.102391 1.767177 1.771068 0.000000 11 C 2.900518 3.776845 4.087325 4.762543 3.188866 12 H 3.652796 4.684297 4.823563 5.721695 4.161485 13 H 3.653709 3.620979 3.860755 4.543885 2.807021 14 H 2.760887 4.260023 4.790815 5.122534 3.616322 11 12 13 14 11 C 0.000000 12 H 1.098750 0.000000 13 H 1.104643 1.770685 0.000000 14 H 1.094956 1.771828 1.770746 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): 10.3077813 3.1819028 2.6601873 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 116.9761729780 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000265 -0.000490 -0.000042 Rot= 1.000000 -0.000038 0.000004 -0.000078 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) = 0.518788083001E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=2.23D-02 Max=1.60D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.28D-03 Max=1.93D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.48D-04 Max=6.78D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.27D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.20D-05 Max=1.92D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.47D-06 Max=2.42D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.32D-07 Max=3.66D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.50D-08 Max=4.65D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.23D-08 Max=6.50D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=8.17D-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 6 0.001559668 0.008974346 0.000147450 2 6 0.001431176 -0.001494380 -0.008607583 3 1 0.000377820 0.001860265 -0.000650100 4 1 -0.000096116 -0.000249973 -0.002052716 5 7 -0.000950502 0.003462946 0.005145126 6 1 -0.000517927 -0.000009926 0.000896124 7 6 0.004934978 -0.002958366 0.005405625 8 1 0.000256052 -0.001111269 0.000799284 9 1 0.000499766 0.000085170 0.000769484 10 1 0.000549969 0.000266549 0.000846255 11 6 -0.005982329 -0.006196667 -0.001972856 12 1 -0.000365792 -0.000908517 -0.000033604 13 1 -0.001413842 -0.000450964 -0.000791527 14 1 -0.000282922 -0.001269214 0.000099038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008974346 RMS 0.002927251 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 = 0.000000057 at pt 26 Maximum DWI gradient std dev = 0.002894657 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 4.10546 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893491 -0.103727 0.443678 2 6 0 1.316489 -0.566007 -0.030149 3 1 0 -0.594666 0.340911 1.395565 4 1 0 2.097369 -1.306591 -0.060847 5 7 0 0.012739 -0.876810 -0.192604 6 1 0 -0.273613 -1.648844 -0.783864 7 6 0 1.688735 0.880130 0.020491 8 1 0 1.762719 1.282312 1.038187 9 1 0 2.660804 1.031217 -0.468579 10 1 0 0.953781 1.501224 -0.517823 11 6 0 -2.078584 0.528706 -0.175683 12 1 0 -2.964686 0.459332 0.470229 13 1 0 -1.866509 1.603412 -0.317546 14 1 0 -2.346895 0.119367 -1.155190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306995 0.000000 3 H 1.092286 2.551015 0.000000 4 H 3.262924 1.076653 3.475982 0.000000 5 N 1.350468 1.350094 2.091427 2.132546 0.000000 6 H 2.068452 2.066168 2.968521 2.502288 1.013718 7 C 2.795524 1.494136 2.719468 2.226061 2.437460 8 H 3.054505 2.180997 2.563440 2.832364 3.039586 9 H 3.841006 2.133197 3.814400 2.439068 3.275512 10 H 2.629214 2.154721 2.721226 3.066014 2.578055 11 C 1.479197 3.570167 2.169355 4.562903 2.519800 12 H 2.146530 4.430594 2.547011 5.387479 3.330117 13 H 2.107262 3.862700 2.479162 4.924058 3.114271 14 H 2.172219 3.893050 3.102538 4.793999 2.736204 6 7 8 9 10 6 H 0.000000 7 C 3.300532 0.000000 8 H 4.007268 1.096782 0.000000 9 H 3.986595 1.098607 1.771991 0.000000 10 H 3.391195 1.102586 1.767334 1.771231 0.000000 11 C 2.893014 3.788756 4.098416 4.774946 3.202825 12 H 3.641295 4.694003 4.832002 5.731890 4.173269 13 H 3.651293 3.643785 3.887470 4.565828 2.829238 14 H 2.750082 4.271685 4.801278 5.136142 3.634587 11 12 13 14 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.104578 1.770735 0.000000 14 H 1.094981 1.771787 1.770539 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): 10.3698507 3.1697632 2.6538456 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 116.9592491368 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000252 -0.000519 -0.000022 Rot= 1.000000 -0.000028 0.000004 -0.000076 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) = 0.508164129729E-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=2.23D-02 Max=1.61D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.27D-03 Max=1.94D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.48D-04 Max=6.87D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.26D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.19D-05 Max=1.90D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.46D-06 Max=2.45D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.34D-07 Max=3.59D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.52D-08 Max=4.54D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.21D-08 Max=6.92D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=8.08D-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 6 0.001555297 0.008827100 -0.000014293 2 6 0.001159303 -0.001285156 -0.008138436 3 1 0.000362446 0.001800409 -0.000658589 4 1 -0.000133818 -0.000227284 -0.001923655 5 7 -0.000985747 0.003502124 0.004753777 6 1 -0.000499320 0.000008048 0.000852723 7 6 0.005017848 -0.002962803 0.005219188 8 1 0.000282115 -0.001084547 0.000761192 9 1 0.000510598 0.000031213 0.000746490 10 1 0.000577665 0.000266946 0.000818245 11 6 -0.005831633 -0.006239195 -0.001765851 12 1 -0.000341293 -0.000905975 -0.000003694 13 1 -0.001395662 -0.000470787 -0.000769147 14 1 -0.000277799 -0.001260093 0.000122049 ------------------------------------------------------------------- Cartesian Forces: Max 0.008827100 RMS 0.002846519 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 = 0.000000052 at pt 26 Maximum DWI gradient std dev = 0.002919548 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 4.26338 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891836 -0.094439 0.443554 2 6 0 1.317585 -0.567260 -0.038567 3 1 0 -0.589997 0.363606 1.387716 4 1 0 2.095947 -1.309789 -0.084480 5 7 0 0.011807 -0.873585 -0.188434 6 1 0 -0.279875 -1.648800 -0.773456 7 6 0 1.694123 0.876976 0.025942 8 1 0 1.766482 1.268867 1.047885 9 1 0 2.667427 1.031309 -0.459318 10 1 0 0.961162 1.504717 -0.507728 11 6 0 -2.084739 0.522031 -0.177456 12 1 0 -2.968977 0.447849 0.470429 13 1 0 -1.884029 1.597782 -0.327213 14 1 0 -2.350511 0.103357 -1.153738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310312 0.000000 3 H 1.091950 2.557276 0.000000 4 H 3.268447 1.076710 3.490259 0.000000 5 N 1.350204 1.349574 2.092143 2.131834 0.000000 6 H 2.066797 2.064381 2.969280 2.496827 1.014045 7 C 2.793784 1.493907 2.708354 2.226117 2.437336 8 H 3.048028 2.180194 2.547150 2.835536 3.032733 9 H 3.840682 2.134134 3.803704 2.438818 3.279377 10 H 2.625993 2.154121 2.702025 3.064036 2.580609 11 C 1.479428 3.575144 2.170050 4.565342 2.518605 12 H 2.146931 4.434426 2.551090 5.389867 3.326464 13 H 2.107638 3.875700 2.477638 4.934886 3.117869 14 H 2.172141 3.892076 3.102601 4.786573 2.732540 6 7 8 9 10 6 H 0.000000 7 C 3.303823 0.000000 8 H 4.002204 1.096896 0.000000 9 H 3.996030 1.098461 1.771946 0.000000 10 H 3.399332 1.102766 1.767511 1.771382 0.000000 11 C 2.885353 3.800941 4.109882 4.787681 3.217494 12 H 3.629664 4.703851 4.840671 5.742290 4.185661 13 H 3.648663 3.667077 3.914756 4.588474 2.852431 14 H 2.739015 4.283595 4.811984 5.150049 3.653535 11 12 13 14 11 C 0.000000 12 H 1.098696 0.000000 13 H 1.104513 1.770788 0.000000 14 H 1.095012 1.771749 1.770326 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): 10.4338194 3.1575810 2.6475052 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 116.9424139196 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000238 -0.000548 -0.000004 Rot= 1.000000 -0.000019 0.000003 -0.000074 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) = 0.497840309695E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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=2.23D-02 Max=1.62D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.25D-03 Max=1.94D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.47D-04 Max=6.96D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.29D-04 Max=1.24D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.18D-05 Max=1.88D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.48D-06 Max=2.47D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.36D-07 Max=3.34D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.53D-08 Max=4.47D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 5 RMS=1.19D-08 Max=7.79D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=8.00D-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 6 0.001525357 0.008662572 -0.000181686 2 6 0.000927705 -0.001098776 -0.007668966 3 1 0.000344255 0.001739951 -0.000665681 4 1 -0.000165580 -0.000207820 -0.001799558 5 7 -0.001006593 0.003550055 0.004381300 6 1 -0.000479449 0.000027434 0.000807635 7 6 0.005090709 -0.002965040 0.005029647 8 1 0.000305614 -0.001055382 0.000723070 9 1 0.000519827 -0.000019471 0.000721699 10 1 0.000602532 0.000264616 0.000789209 11 6 -0.005694949 -0.006261489 -0.001562135 12 1 -0.000317883 -0.000900550 0.000026065 13 1 -0.001376394 -0.000488933 -0.000744707 14 1 -0.000275151 -0.001247167 0.000144110 ------------------------------------------------------------------- Cartesian Forces: Max 0.008662572 RMS 0.002767959 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 = 0.000000048 at pt 26 Maximum DWI gradient std dev = 0.002948700 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 4.42129 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890176 -0.085067 0.443243 2 6 0 1.318479 -0.568359 -0.046717 3 1 0 -0.585440 0.386183 1.379548 4 1 0 2.094071 -1.312821 -0.107225 5 7 0 0.010836 -0.870219 -0.184484 6 1 0 -0.286053 -1.648494 -0.763332 7 6 0 1.699745 0.873727 0.031344 8 1 0 1.770647 1.255415 1.057366 9 1 0 2.674348 1.030764 -0.450112 10 1 0 0.969062 1.508272 -0.497725 11 6 0 -2.090932 0.515146 -0.179059 12 1 0 -2.973101 0.436116 0.471025 13 1 0 -1.901807 1.591781 -0.336840 14 1 0 -2.354215 0.087061 -1.151969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313394 0.000000 3 H 1.091609 2.563258 0.000000 4 H 3.273549 1.076767 3.503839 0.000000 5 N 1.349936 1.349084 2.092914 2.131134 0.000000 6 H 2.065209 2.062705 2.970098 2.491614 1.014357 7 C 2.792246 1.493676 2.697670 2.226137 2.437281 8 H 3.042042 2.179360 2.531898 2.838435 3.026127 9 H 3.840442 2.135018 3.793331 2.438582 3.283076 10 H 2.623151 2.153578 2.683229 3.062140 2.583319 11 C 1.479639 3.579886 2.170805 4.567370 2.517280 12 H 2.147319 4.437869 2.555158 5.391602 3.322662 13 H 2.108019 3.888524 2.476343 4.945348 3.121355 14 H 2.172036 3.890995 3.102680 4.778955 2.728714 6 7 8 9 10 6 H 0.000000 7 C 3.307038 0.000000 8 H 3.997204 1.097012 0.000000 9 H 4.005060 1.098323 1.771902 0.000000 10 H 3.407497 1.102932 1.767706 1.771519 0.000000 11 C 2.877551 3.813408 4.121715 4.800753 3.232865 12 H 3.617936 4.713842 4.849556 5.752893 4.198648 13 H 3.645811 3.690844 3.942571 4.611807 2.876586 14 H 2.727725 4.295773 4.822935 5.164265 3.673153 11 12 13 14 11 C 0.000000 12 H 1.098670 0.000000 13 H 1.104448 1.770841 0.000000 14 H 1.095047 1.771713 1.770110 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): 10.4998292 3.1453194 2.6411283 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 116.9254891991 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000226 -0.000575 0.000013 Rot= 1.000000 -0.000009 0.000001 -0.000072 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) = 0.487810593906E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=2.23D-02 Max=1.63D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.23D-03 Max=1.95D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.46D-04 Max=7.04D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.28D-04 Max=1.23D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.17D-05 Max=1.86D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.50D-06 Max=2.49D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.37D-07 Max=3.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=8.53D-08 Max=4.45D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.16D-08 Max=9.77D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-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 6 0.001473919 0.008483500 -0.000352216 2 6 0.000731795 -0.000932994 -0.007202054 3 1 0.000323921 0.001679382 -0.000671458 4 1 -0.000192032 -0.000191212 -0.001680374 5 7 -0.001015154 0.003603647 0.004025441 6 1 -0.000458649 0.000047265 0.000761808 7 6 0.005154060 -0.002964520 0.004838842 8 1 0.000326595 -0.001024213 0.000685316 9 1 0.000527571 -0.000066833 0.000695632 10 1 0.000624780 0.000260012 0.000759384 11 6 -0.005570470 -0.006265111 -0.001362382 12 1 -0.000295517 -0.000892554 0.000055435 13 1 -0.001356259 -0.000505368 -0.000718548 14 1 -0.000274561 -0.001231001 0.000165174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483500 RMS 0.002691595 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 = 0.000000044 at pt 26 Maximum DWI gradient std dev = 0.002981681 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 4.57921 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888534 -0.075629 0.442730 2 6 0 1.319198 -0.569316 -0.054583 3 1 0 -0.581031 0.408620 1.371064 4 1 0 2.091783 -1.315711 -0.129077 5 7 0 0.009835 -0.866700 -0.180754 6 1 0 -0.292127 -1.647906 -0.753520 7 6 0 1.705599 0.870385 0.036691 8 1 0 1.775200 1.241992 1.066619 9 1 0 2.681563 1.029588 -0.440986 10 1 0 0.977472 1.511863 -0.487835 11 6 0 -2.097174 0.508063 -0.180487 12 1 0 -2.977059 0.424157 0.472034 13 1 0 -1.919835 1.585414 -0.346396 14 1 0 -2.358037 0.070516 -1.149878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.316274 0.000000 3 H 1.091265 2.568988 0.000000 4 H 3.278270 1.076821 3.516771 0.000000 5 N 1.349664 1.348624 2.093730 2.130444 0.000000 6 H 2.063679 2.061125 2.970964 2.486627 1.014655 7 C 2.790938 1.493444 2.687463 2.226125 2.437286 8 H 3.036583 2.178501 2.517741 2.841083 3.019774 9 H 3.840319 2.135847 3.783339 2.438351 3.286604 10 H 2.620699 2.153088 2.664880 3.060322 2.586152 11 C 1.479833 3.584438 2.171610 4.569044 2.515842 12 H 2.147693 4.440962 2.559189 5.392740 3.318732 13 H 2.108404 3.901199 2.475260 4.955486 3.124729 14 H 2.171911 3.889873 3.102775 4.771222 2.724773 6 7 8 9 10 6 H 0.000000 7 C 3.310156 0.000000 8 H 3.992275 1.097127 0.000000 9 H 4.013663 1.098193 1.771859 0.000000 10 H 3.415643 1.103082 1.767916 1.771640 0.000000 11 C 2.869628 3.826164 4.133909 4.814165 3.248928 12 H 3.606146 4.723975 4.858637 5.763694 4.212217 13 H 3.642739 3.715077 3.970873 4.635813 2.901690 14 H 2.716258 4.308233 4.834135 5.178795 3.693427 11 12 13 14 11 C 0.000000 12 H 1.098645 0.000000 13 H 1.104383 1.770895 0.000000 14 H 1.095087 1.771679 1.769892 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): 10.5680061 3.1329469 2.6346797 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 116.9083050115 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000214 -0.000602 0.000030 Rot= 1.000000 0.000000 -0.000001 -0.000070 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) = 0.478068099013E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=2.23D-02 Max=1.64D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.23D-03 Max=1.95D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.44D-04 Max=7.11D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.27D-04 Max=1.21D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.16D-05 Max=1.84D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.51D-06 Max=2.50D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.38D-07 Max=3.00D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=8.53D-08 Max=4.43D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.14D-08 Max=6.09D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=7.81D-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 6 0.001404845 0.008292519 -0.000523754 2 6 0.000567330 -0.000785728 -0.006740482 3 1 0.000302082 0.001619172 -0.000676044 4 1 -0.000213743 -0.000177120 -0.001566029 5 7 -0.001013477 0.003659920 0.003684626 6 1 -0.000437226 0.000066832 0.000715957 7 6 0.005208152 -0.002960753 0.004648471 8 1 0.000345112 -0.000991444 0.000648273 9 1 0.000533927 -0.000110863 0.000668771 10 1 0.000644588 0.000253557 0.000728998 11 6 -0.005456382 -0.006251622 -0.001167216 12 1 -0.000274137 -0.000882284 0.000084202 13 1 -0.001335436 -0.000520081 -0.000690988 14 1 -0.000275635 -0.001212106 0.000185213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008292519 RMS 0.002617521 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 = 0.000000041 at pt 26 Maximum DWI gradient std dev = 0.003017974 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 4.73713 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886930 -0.066140 0.442004 2 6 0 1.319763 -0.570141 -0.062150 3 1 0 -0.576799 0.430897 1.362266 4 1 0 2.089126 -1.318482 -0.150030 5 7 0 0.008811 -0.863021 -0.177247 6 1 0 -0.298080 -1.647029 -0.744044 7 6 0 1.711685 0.866950 0.041976 8 1 0 1.780127 1.228628 1.075631 9 1 0 2.689066 1.027792 -0.431961 10 1 0 0.986384 1.515466 -0.478078 11 6 0 -2.103474 0.500794 -0.181733 12 1 0 -2.980853 0.411998 0.473470 13 1 0 -1.938107 1.578687 -0.355854 14 1 0 -2.361998 0.053755 -1.147460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.318983 0.000000 3 H 1.090920 2.574488 0.000000 4 H 3.282648 1.076873 3.529097 0.000000 5 N 1.349387 1.348192 2.094580 2.129764 0.000000 6 H 2.062199 2.059631 2.971868 2.481843 1.014942 7 C 2.789889 1.493211 2.677774 2.226082 2.437343 8 H 3.031683 2.177625 2.504723 2.843500 3.013679 9 H 3.840345 2.136619 3.773780 2.438117 3.289958 10 H 2.618651 2.152648 2.647017 3.058580 2.589083 11 C 1.480014 3.588838 2.172453 4.570412 2.514311 12 H 2.148050 4.443735 2.563160 5.393329 3.314694 13 H 2.108793 3.913751 2.474372 4.965336 3.127992 14 H 2.171774 3.888768 3.102886 4.763445 2.720759 6 7 8 9 10 6 H 0.000000 7 C 3.313166 0.000000 8 H 3.987425 1.097241 0.000000 9 H 4.021828 1.098071 1.771818 0.000000 10 H 3.423734 1.103218 1.768139 1.771745 0.000000 11 C 2.861605 3.839213 4.146452 4.827917 3.265670 12 H 3.594329 4.734246 4.867896 5.774685 4.226353 13 H 3.639454 3.739763 3.999620 4.660474 2.927727 14 H 2.704657 4.320989 4.845582 5.193644 3.714342 11 12 13 14 11 C 0.000000 12 H 1.098621 0.000000 13 H 1.104318 1.770949 0.000000 14 H 1.095130 1.771648 1.769673 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): 10.6384569 3.1204383 2.6281281 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 116.8907025276 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000202 -0.000627 0.000046 Rot= 1.000000 0.000009 -0.000004 -0.000068 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) = 0.468605070421E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=2.23D-02 Max=1.65D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.23D-03 Max=1.95D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.43D-04 Max=7.18D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.26D-04 Max=1.20D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.15D-05 Max=1.82D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.52D-06 Max=2.51D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.38D-07 Max=2.96D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=8.51D-08 Max=5.75D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.11D-08 Max=6.06D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=7.71D-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 6 0.001321822 0.008092184 -0.000694563 2 6 0.000430390 -0.000655083 -0.006286854 3 1 0.000279318 0.001559741 -0.000679581 4 1 -0.000231227 -0.000165229 -0.001456460 5 7 -0.001003488 0.003716130 0.003357847 6 1 -0.000415459 0.000085621 0.000670619 7 6 0.005253030 -0.002953339 0.004460083 8 1 0.000361219 -0.000957455 0.000612231 9 1 0.000538964 -0.000151579 0.000641550 10 1 0.000662102 0.000245628 0.000698272 11 6 -0.005350935 -0.006222571 -0.000977190 12 1 -0.000253674 -0.000870012 0.000112178 13 1 -0.001314059 -0.000533084 -0.000662320 14 1 -0.000278003 -0.001190952 0.000204188 ------------------------------------------------------------------- Cartesian Forces: Max 0.008092184 RMS 0.002545860 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 = 0.000000038 at pt 26 Maximum DWI gradient std dev = 0.003056975 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 4.89505 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885383 -0.056615 0.441056 2 6 0 1.320196 -0.570846 -0.069403 3 1 0 -0.572770 0.452996 1.353156 4 1 0 2.086138 -1.321155 -0.170077 5 7 0 0.007772 -0.859179 -0.173965 6 1 0 -0.303893 -1.645857 -0.734920 7 6 0 1.718000 0.863425 0.047193 8 1 0 1.785413 1.215353 1.084395 9 1 0 2.696850 1.025386 -0.423054 10 1 0 0.995788 1.519058 -0.468475 11 6 0 -2.109838 0.493354 -0.182791 12 1 0 -2.984480 0.399666 0.475346 13 1 0 -1.956614 1.571607 -0.365185 14 1 0 -2.366121 0.036809 -1.144714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.321547 0.000000 3 H 1.090577 2.579777 0.000000 4 H 3.286713 1.076924 3.540853 0.000000 5 N 1.349105 1.347786 2.095455 2.129094 0.000000 6 H 2.060762 2.058210 2.972801 2.477242 1.015219 7 C 2.789123 1.492976 2.668636 2.226010 2.437448 8 H 3.027366 2.176737 2.492879 2.845700 3.007850 9 H 3.840547 2.137334 3.764700 2.437872 3.293139 10 H 2.617021 2.152254 2.629677 3.056912 2.592088 11 C 1.480183 3.593120 2.173325 4.571522 2.512707 12 H 2.148390 4.446222 2.567050 5.393419 3.310570 13 H 2.109186 3.926204 2.473663 4.974935 3.131149 14 H 2.171630 3.887734 3.103011 4.755690 2.716710 6 7 8 9 10 6 H 0.000000 7 C 3.316060 0.000000 8 H 3.982667 1.097354 0.000000 9 H 4.029548 1.097958 1.771781 0.000000 10 H 3.431742 1.103339 1.768375 1.771831 0.000000 11 C 2.853507 3.852556 4.159330 4.842007 3.283078 12 H 3.582521 4.744651 4.877312 5.785859 4.241035 13 H 3.635968 3.764885 4.028767 4.685769 2.954676 14 H 2.692968 4.334049 4.857276 5.208814 3.735879 11 12 13 14 11 C 0.000000 12 H 1.098600 0.000000 13 H 1.104253 1.771002 0.000000 14 H 1.095175 1.771617 1.769454 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): 10.7112686 3.1077742 2.6214462 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 116.8725375532 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000190 -0.000651 0.000062 Rot= 1.000000 0.000018 -0.000007 -0.000066 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) = 0.459412939888E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=2.22D-02 Max=1.66D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=1.95D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.41D-04 Max=7.24D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.25D-04 Max=1.18D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.80D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.52D-06 Max=2.52D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.38D-07 Max=3.01D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=8.49D-08 Max=5.22D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=6.03D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=7.61D-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 6 0.001228251 0.007884924 -0.000863187 2 6 0.000317406 -0.000539339 -0.005843602 3 1 0.000256141 0.001501454 -0.000682230 4 1 -0.000244945 -0.000155258 -0.001351623 5 7 -0.000986923 0.003769854 0.003044500 6 1 -0.000393596 0.000103271 0.000626220 7 6 0.005288569 -0.002942010 0.004275071 8 1 0.000374971 -0.000922600 0.000577428 9 1 0.000542736 -0.000189022 0.000614353 10 1 0.000677436 0.000236561 0.000667422 11 6 -0.005252422 -0.006179478 -0.000792822 12 1 -0.000234056 -0.000855996 0.000139202 13 1 -0.001292241 -0.000544401 -0.000632819 14 1 -0.000281326 -0.001167960 0.000222087 ------------------------------------------------------------------- Cartesian Forces: Max 0.007884924 RMS 0.002476732 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 = 0.000000035 at pt 17 Maximum DWI gradient std dev = 0.003098123 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 5.05297 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883909 -0.047071 0.439875 2 6 0 1.320517 -0.571438 -0.076330 3 1 0 -0.568961 0.474904 1.343737 4 1 0 2.082855 -1.323748 -0.189212 5 7 0 0.006725 -0.855169 -0.170911 6 1 0 -0.309555 -1.644394 -0.726164 7 6 0 1.724538 0.859813 0.052340 8 1 0 1.791039 1.202198 1.092906 9 1 0 2.704905 1.022384 -0.414279 10 1 0 1.005674 1.522621 -0.459044 11 6 0 -2.116271 0.485755 -0.183658 12 1 0 -2.987940 0.387186 0.477670 13 1 0 -1.975344 1.564182 -0.374360 14 1 0 -2.370421 0.019710 -1.141636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.323988 0.000000 3 H 1.090237 2.584869 0.000000 4 H 3.290493 1.076974 3.552071 0.000000 5 N 1.348819 1.347404 2.096346 2.128431 0.000000 6 H 2.059362 2.056854 2.973753 2.472803 1.015487 7 C 2.788659 1.492739 2.660075 2.225911 2.437599 8 H 3.023652 2.175843 2.482231 2.847698 3.002294 9 H 3.840950 2.137992 3.756135 2.437608 3.296151 10 H 2.615819 2.151902 2.612892 3.055314 2.595151 11 C 1.480342 3.597316 2.174218 4.572416 2.511046 12 H 2.148710 4.448447 2.570842 5.393050 3.306376 13 H 2.109584 3.938578 2.473116 4.984316 3.134207 14 H 2.171486 3.886817 3.103150 4.748016 2.712663 6 7 8 9 10 6 H 0.000000 7 C 3.318833 0.000000 8 H 3.978014 1.097464 0.000000 9 H 4.036823 1.097853 1.771748 0.000000 10 H 3.439646 1.103446 1.768620 1.771899 0.000000 11 C 2.845360 3.866190 4.172526 4.856428 3.301131 12 H 3.570754 4.755180 4.886860 5.797201 4.256243 13 H 3.632297 3.790427 4.058269 4.711674 2.982510 14 H 2.681236 4.347417 4.869209 5.224302 3.758016 11 12 13 14 11 C 0.000000 12 H 1.098580 0.000000 13 H 1.104188 1.771052 0.000000 14 H 1.095222 1.771587 1.769235 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): 10.7865065 3.0949421 2.6146110 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 116.8536831343 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000179 -0.000673 0.000077 Rot= 1.000000 0.000027 -0.000010 -0.000064 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) = 0.450482446072E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=2.22D-02 Max=1.67D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=1.95D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.39D-04 Max=7.30D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.25D-04 Max=1.16D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.12D-05 Max=1.78D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.52D-06 Max=2.52D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.37D-07 Max=3.05D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=8.46D-08 Max=4.46D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=5.98D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=7.50D-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 6 0.001127237 0.007673010 -0.001028413 2 6 0.000225161 -0.000436958 -0.005412945 3 1 0.000232996 0.001444621 -0.000684158 4 1 -0.000255319 -0.000146936 -0.001251497 5 7 -0.000965327 0.003819069 0.002744320 6 1 -0.000371858 0.000119503 0.000583080 7 6 0.005314535 -0.002926636 0.004094672 8 1 0.000386423 -0.000887215 0.000544055 9 1 0.000545271 -0.000223248 0.000587518 10 1 0.000690674 0.000226643 0.000636656 11 6 -0.005159234 -0.006123805 -0.000614577 12 1 -0.000215200 -0.000840477 0.000165129 13 1 -0.001270075 -0.000554066 -0.000602745 14 1 -0.000285283 -0.001143507 0.000238905 ------------------------------------------------------------------- Cartesian Forces: Max 0.007673010 RMS 0.002410238 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 = 0.000000032 at pt 17 Maximum DWI gradient std dev = 0.003141167 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 5.21089 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882522 -0.037519 0.438454 2 6 0 1.320741 -0.571928 -0.082922 3 1 0 -0.565387 0.496606 1.334010 4 1 0 2.079313 -1.326277 -0.207428 5 7 0 0.005674 -0.850994 -0.168087 6 1 0 -0.315051 -1.642645 -0.717787 7 6 0 1.731293 0.856118 0.057411 8 1 0 1.796984 1.189190 1.101160 9 1 0 2.713221 1.018802 -0.405646 10 1 0 1.016027 1.526138 -0.449802 11 6 0 -2.122775 0.478014 -0.184328 12 1 0 -2.991230 0.374584 0.480450 13 1 0 -1.994287 1.556424 -0.383354 14 1 0 -2.374910 0.002488 -1.138226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326326 0.000000 3 H 1.089901 2.589775 0.000000 4 H 3.294014 1.077022 3.562776 0.000000 5 N 1.348527 1.347046 2.097244 2.127774 0.000000 6 H 2.057995 2.055555 2.974716 2.468508 1.015749 7 C 2.788514 1.492502 2.652111 2.225783 2.437795 8 H 3.020554 2.174946 2.472788 2.849507 2.997020 9 H 3.841574 2.138592 3.748114 2.437320 3.298997 10 H 2.615055 2.151588 2.596688 3.053783 2.598256 11 C 1.480493 3.601453 2.175122 4.573133 2.509347 12 H 2.149010 4.450434 2.574523 5.392264 3.302132 13 H 2.109987 3.950892 2.472713 4.993509 3.137171 14 H 2.171346 3.886060 3.103302 4.740475 2.708650 6 7 8 9 10 6 H 0.000000 7 C 3.321487 0.000000 8 H 3.973480 1.097572 0.000000 9 H 4.043658 1.097757 1.771719 0.000000 10 H 3.447429 1.103538 1.768873 1.771949 0.000000 11 C 2.837188 3.880109 4.186020 4.871170 3.319808 12 H 3.559062 4.765822 4.896514 5.808696 4.271950 13 H 3.628460 3.816366 4.088077 4.738160 3.011200 14 H 2.669504 4.361094 4.881374 5.240100 3.780727 11 12 13 14 11 C 0.000000 12 H 1.098563 0.000000 13 H 1.104124 1.771101 0.000000 14 H 1.095271 1.771558 1.769017 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): 10.8642139 3.0819361 2.6076043 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 116.8340316292 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000168 -0.000695 0.000093 Rot= 1.000000 0.000036 -0.000013 -0.000062 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) = 0.441803804656E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=2.22D-02 Max=1.68D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=1.94D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.36D-04 Max=7.35D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.26D-04 Max=1.15D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.10D-05 Max=1.76D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.51D-06 Max=2.52D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.37D-07 Max=3.09D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=8.42D-08 Max=4.28D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=5.93D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=7.39D-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 6 0.001021554 0.007458534 -0.001189264 2 6 0.000150705 -0.000346558 -0.004996871 3 1 0.000210254 0.001389509 -0.000685506 4 1 -0.000262744 -0.000140023 -0.001156080 5 7 -0.000939963 0.003862073 0.002457253 6 1 -0.000350434 0.000134177 0.000541480 7 6 0.005330621 -0.002907202 0.003919934 8 1 0.000395632 -0.000851613 0.000512263 9 1 0.000546592 -0.000254325 0.000561332 10 1 0.000701882 0.000216126 0.000606174 11 6 -0.005069855 -0.006056939 -0.000442870 12 1 -0.000197028 -0.000823677 0.000189839 13 1 -0.001247628 -0.000562150 -0.000572327 14 1 -0.000289588 -0.001117931 0.000254643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007458534 RMS 0.002346432 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 = 0.000000030 at pt 17 Maximum DWI gradient std dev = 0.003186025 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 5.36881 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881232 -0.027975 0.436788 2 6 0 1.320885 -0.572322 -0.089170 3 1 0 -0.562057 0.518094 1.323976 4 1 0 2.075545 -1.328758 -0.224723 5 7 0 0.004624 -0.846656 -0.165496 6 1 0 -0.320373 -1.640622 -0.709793 7 6 0 1.738257 0.852345 0.062405 8 1 0 1.803224 1.176353 1.109158 9 1 0 2.721786 1.014660 -0.397162 10 1 0 1.026834 1.529592 -0.440766 11 6 0 -2.129352 0.470143 -0.184798 12 1 0 -2.994346 0.361887 0.483691 13 1 0 -2.013428 1.548344 -0.392143 14 1 0 -2.379599 -0.014828 -1.134485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.328576 0.000000 3 H 1.089572 2.594506 0.000000 4 H 3.297297 1.077071 3.572993 0.000000 5 N 1.348231 1.346710 2.098141 2.127121 0.000000 6 H 2.056658 2.054303 2.975682 2.464340 1.016004 7 C 2.788700 1.492264 2.644755 2.225628 2.438037 8 H 3.018078 2.174053 2.464550 2.851136 2.992034 9 H 3.842434 2.139134 3.740658 2.437001 3.301687 10 H 2.614734 2.151309 2.581088 3.052316 2.601392 11 C 1.480639 3.605553 2.176031 4.573707 2.507625 12 H 2.149288 4.452205 2.578082 5.391096 3.297854 13 H 2.110397 3.963163 2.472439 5.002544 3.140052 14 H 2.171215 3.885494 3.103465 4.733116 2.704699 6 7 8 9 10 6 H 0.000000 7 C 3.324023 0.000000 8 H 3.969080 1.097676 0.000000 9 H 4.050060 1.097669 1.771694 0.000000 10 H 3.455083 1.103616 1.769131 1.771982 0.000000 11 C 2.829020 3.894301 4.199787 4.886219 3.339081 12 H 3.547475 4.776563 4.906245 5.820324 4.288128 13 H 3.624478 3.842677 4.118145 4.765196 3.040708 14 H 2.657815 4.375074 4.893757 5.256198 3.803980 11 12 13 14 11 C 0.000000 12 H 1.098549 0.000000 13 H 1.104059 1.771147 0.000000 14 H 1.095320 1.771530 1.768802 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): 10.9444123 3.0687565 2.6004127 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 116.8134969959 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000157 -0.000715 0.000109 Rot= 1.000000 0.000046 -0.000017 -0.000060 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) = 0.433366912363E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=2.22D-02 Max=1.68D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=1.94D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.34D-04 Max=7.39D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.27D-04 Max=1.13D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.08D-05 Max=1.73D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.50D-06 Max=2.52D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.36D-07 Max=3.12D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=8.39D-08 Max=4.23D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=5.87D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.65D-09 Max=7.27D-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 6 0.000913657 0.007243375 -0.001344937 2 6 0.000091414 -0.000266898 -0.004597101 3 1 0.000188214 0.001336311 -0.000686418 4 1 -0.000267576 -0.000134297 -0.001065386 5 7 -0.000911930 0.003897585 0.002183416 6 1 -0.000329488 0.000147185 0.000501632 7 6 0.005336513 -0.002883807 0.003751736 8 1 0.000402657 -0.000816084 0.000482159 9 1 0.000546708 -0.000282337 0.000536035 10 1 0.000711107 0.000205218 0.000576163 11 6 -0.004982883 -0.005980205 -0.000278061 12 1 -0.000179459 -0.000805801 0.000213234 13 1 -0.001224955 -0.000568712 -0.000541783 14 1 -0.000293979 -0.001091534 0.000269310 ------------------------------------------------------------------- Cartesian Forces: Max 0.007243375 RMS 0.002285319 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.003232410 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 5.52673 # 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 6 0 -0.880050 -0.018449 0.434871 2 6 0 1.320962 -0.572629 -0.095071 3 1 0 -0.558978 0.539360 1.313636 4 1 0 2.071582 -1.331202 -0.241097 5 7 0 0.003579 -0.842159 -0.163139 6 1 0 -0.325511 -1.638337 -0.702188 7 6 0 1.745418 0.848500 0.067320 8 1 0 1.809736 1.163711 1.116901 9 1 0 2.730585 1.009978 -0.388832 10 1 0 1.038075 1.532972 -0.431949 11 6 0 -2.135998 0.462158 -0.185066 12 1 0 -2.997282 0.349121 0.487392 13 1 0 -2.032753 1.539956 -0.400701 14 1 0 -2.384491 -0.032211 -1.130414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.330753 0.000000 3 H 1.089250 2.599068 0.000000 4 H 3.300361 1.077119 3.582742 0.000000 5 N 1.347930 1.346394 2.099031 2.126470 0.000000 6 H 2.055348 2.053095 2.976645 2.460283 1.016254 7 C 2.789224 1.492026 2.638013 2.225444 2.438327 8 H 3.016225 2.173167 2.457503 2.852597 2.987343 9 H 3.843544 2.139621 3.733779 2.436644 3.304226 10 H 2.614859 2.151063 2.566108 3.050911 2.604552 11 C 1.480781 3.609634 2.176938 4.574168 2.505897 12 H 2.149544 4.453776 2.581511 5.389580 3.293556 13 H 2.110813 3.975403 2.472277 5.011445 3.142858 14 H 2.171095 3.885148 3.103639 4.725976 2.700837 6 7 8 9 10 6 H 0.000000 7 C 3.326446 0.000000 8 H 3.964825 1.097777 0.000000 9 H 4.056044 1.097591 1.771675 0.000000 10 H 3.462600 1.103679 1.769393 1.771997 0.000000 11 C 2.820880 3.908753 4.213800 4.901557 3.358918 12 H 3.536022 4.787384 4.916021 5.832064 4.304742 13 H 3.620375 3.869332 4.148421 4.792745 3.070994 14 H 2.646208 4.389347 4.906342 5.272581 3.827742 11 12 13 14 11 C 0.000000 12 H 1.098539 0.000000 13 H 1.103995 1.771190 0.000000 14 H 1.095369 1.771503 1.768590 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): 11.0271017 3.0554099 2.5930279 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 116.7920156235 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000146 -0.000733 0.000125 Rot= 1.000000 0.000056 -0.000021 -0.000057 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) = 0.425161568832E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=2.22D-02 Max=1.69D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=1.93D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.32D-04 Max=7.44D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.27D-04 Max=1.12D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.06D-05 Max=1.71D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.49D-06 Max=2.52D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.34D-07 Max=3.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.34D-08 Max=4.18D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.06D-08 Max=5.80D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.63D-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 6 0.000805664 0.007029186 -0.001494779 2 6 0.000044921 -0.000196858 -0.004215081 3 1 0.000167110 0.001285172 -0.000687013 4 1 -0.000270151 -0.000129554 -0.000979432 5 7 -0.000882111 0.003924657 0.001923011 6 1 -0.000309153 0.000158489 0.000463709 7 6 0.005331924 -0.002856636 0.003590770 8 1 0.000407562 -0.000780892 0.000453811 9 1 0.000545628 -0.000307374 0.000511819 10 1 0.000718389 0.000194091 0.000546793 11 6 -0.004897043 -0.005894838 -0.000120446 12 1 -0.000162420 -0.000787036 0.000235234 13 1 -0.001202096 -0.000573829 -0.000511308 14 1 -0.000298223 -0.001064579 0.000282911 ------------------------------------------------------------------- Cartesian Forces: Max 0.007029186 RMS 0.002226849 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 = 0.000000026 at pt 25 Maximum DWI gradient std dev = 0.003280283 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 5.68465 # 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 6 0 -0.878980 -0.008953 0.432700 2 6 0 1.320986 -0.572856 -0.100623 3 1 0 -0.556150 0.560399 1.302990 4 1 0 2.067456 -1.333619 -0.256554 5 7 0 0.002543 -0.837512 -0.161016 6 1 0 -0.330460 -1.635808 -0.694970 7 6 0 1.752765 0.844587 0.072156 8 1 0 1.816491 1.151283 1.124394 9 1 0 2.739602 1.004780 -0.380657 10 1 0 1.049730 1.536266 -0.423363 11 6 0 -2.142711 0.454075 -0.185129 12 1 0 -3.000035 0.336310 0.491553 13 1 0 -2.052244 1.531273 -0.409009 14 1 0 -2.389588 -0.049635 -1.126016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332867 0.000000 3 H 1.088937 2.603466 0.000000 4 H 3.303225 1.077168 3.592045 0.000000 5 N 1.347625 1.346099 2.099906 2.125821 0.000000 6 H 2.054062 2.051923 2.977600 2.456324 1.016500 7 C 2.790089 1.491787 2.631881 2.225233 2.438668 8 H 3.014987 2.172291 2.451625 2.853899 2.982951 9 H 3.844911 2.140053 3.727482 2.436246 3.306626 10 H 2.615429 2.150846 2.551756 3.049563 2.607729 11 C 1.480920 3.613713 2.177838 4.574544 2.504175 12 H 2.149778 4.455162 2.584805 5.387744 3.289252 13 H 2.111237 3.987624 2.472213 5.020237 3.145599 14 H 2.170988 3.885042 3.103821 4.719091 2.697085 6 7 8 9 10 6 H 0.000000 7 C 3.328763 0.000000 8 H 3.960727 1.097874 0.000000 9 H 4.061623 1.097520 1.771659 0.000000 10 H 3.469978 1.103729 1.769657 1.771996 0.000000 11 C 2.812792 3.923445 4.228029 4.917163 3.379286 12 H 3.524729 4.798264 4.925808 5.843889 4.321755 13 H 3.616174 3.896300 4.178855 4.820767 3.102012 14 H 2.634721 4.403900 4.919111 5.289230 3.851976 11 12 13 14 11 C 0.000000 12 H 1.098531 0.000000 13 H 1.103931 1.771230 0.000000 14 H 1.095418 1.771476 1.768381 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): 11.1122624 3.0419083 2.5854463 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 116.7695467768 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000136 -0.000750 0.000140 Rot= 1.000000 0.000065 -0.000024 -0.000055 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) = 0.417177700722E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=2.22D-02 Max=1.70D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=1.92D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.29D-04 Max=7.47D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.28D-04 Max=1.11D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.04D-05 Max=1.69D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.48D-06 Max=2.51D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.33D-07 Max=3.18D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.30D-08 Max=4.12D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.05D-08 Max=5.73D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=6.97D-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 6 0.000699345 0.006817398 -0.001638268 2 6 0.000009148 -0.000135419 -0.003851964 3 1 0.000147108 0.001236177 -0.000687390 4 1 -0.000270781 -0.000125607 -0.000898231 5 7 -0.000851225 0.003942645 0.001676272 6 1 -0.000289542 0.000168081 0.000427835 7 6 0.005316632 -0.002825935 0.003437541 8 1 0.000410416 -0.000746270 0.000427253 9 1 0.000543359 -0.000329540 0.000488832 10 1 0.000723767 0.000182885 0.000518214 11 6 -0.004811191 -0.005801991 0.000029720 12 1 -0.000145842 -0.000767552 0.000255771 13 1 -0.001179078 -0.000577587 -0.000481072 14 1 -0.000302116 -0.001037284 0.000295485 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817398 RMS 0.002170917 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 = 0.000000025 at pt 25 Maximum DWI gradient std dev = 0.003330076 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 5.84257 # 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 6 0 -0.878027 0.000505 0.430273 2 6 0 1.320966 -0.573009 -0.105826 3 1 0 -0.553571 0.581208 1.292037 4 1 0 2.063193 -1.336018 -0.271102 5 7 0 0.001517 -0.832723 -0.159126 6 1 0 -0.335217 -1.633052 -0.688134 7 6 0 1.760282 0.840613 0.076914 8 1 0 1.823461 1.139086 1.131644 9 1 0 2.748819 0.999091 -0.372633 10 1 0 1.061777 1.539464 -0.415015 11 6 0 -2.149484 0.445906 -0.184987 12 1 0 -3.002596 0.323478 0.496169 13 1 0 -2.071886 1.522311 -0.417048 14 1 0 -2.394888 -0.067077 -1.121295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.334928 0.000000 3 H 1.088633 2.607705 0.000000 4 H 3.305904 1.077219 3.600918 0.000000 5 N 1.347316 1.345822 2.100761 2.125171 0.000000 6 H 2.052800 2.050783 2.978540 2.452450 1.016742 7 C 2.791293 1.491550 2.626353 2.224993 2.439062 8 H 3.014353 2.171429 2.446883 2.855050 2.978858 9 H 3.846537 2.140432 3.721765 2.435801 3.308896 10 H 2.616438 2.150656 2.538037 3.048269 2.610920 11 C 1.481057 3.617800 2.178725 4.574857 2.502473 12 H 2.149988 4.456375 2.587963 5.385616 3.284953 13 H 2.111668 3.999833 2.472230 5.028939 3.148287 14 H 2.170898 3.885191 3.104012 4.712486 2.693463 6 7 8 9 10 6 H 0.000000 7 C 3.330981 0.000000 8 H 3.956795 1.097968 0.000000 9 H 4.066816 1.097458 1.771648 0.000000 10 H 3.477218 1.103765 1.769921 1.771979 0.000000 11 C 2.804780 3.938357 4.242441 4.933012 3.400145 12 H 3.513616 4.809180 4.935572 5.855771 4.339126 13 H 3.611900 3.923547 4.209398 4.849220 3.133711 14 H 2.623386 4.418715 4.932041 5.306122 3.876640 11 12 13 14 11 C 0.000000 12 H 1.098527 0.000000 13 H 1.103866 1.771266 0.000000 14 H 1.095467 1.771450 1.768176 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): 11.1998554 3.0282685 2.5776691 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 116.7460717117 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000125 -0.000765 0.000157 Rot= 1.000000 0.000075 -0.000028 -0.000053 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) = 0.409405573165E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=2.22D-02 Max=1.70D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.21D-03 Max=1.91D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.26D-04 Max=7.50D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.28D-04 Max=1.09D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.04D-05 Max=1.66D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.46D-06 Max=2.50D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.31D-07 Max=3.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=8.25D-08 Max=4.07D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.04D-08 Max=5.64D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=6.90D-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 6 0.000596179 0.006609141 -0.001774993 2 6 -0.000017811 -0.000081662 -0.003508612 3 1 0.000128323 0.001189368 -0.000687628 4 1 -0.000269753 -0.000122289 -0.000821780 5 7 -0.000819821 0.003951206 0.001443421 6 1 -0.000270730 0.000176011 0.000394115 7 6 0.005290501 -0.002792002 0.003292380 8 1 0.000411296 -0.000712423 0.000402483 9 1 0.000539925 -0.000348947 0.000467180 10 1 0.000727278 0.000171717 0.000490555 11 6 -0.004724326 -0.005702703 0.000172255 12 1 -0.000129663 -0.000747502 0.000274803 13 1 -0.001155917 -0.000580072 -0.000451226 14 1 -0.000305481 -0.001009844 0.000307044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609141 RMS 0.002117368 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 = 0.000000023 at pt 25 Maximum DWI gradient std dev = 0.003381861 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 6.00049 # 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 6 0 -0.877194 0.009917 0.427589 2 6 0 1.320911 -0.573095 -0.110685 3 1 0 -0.551238 0.601787 1.280776 4 1 0 2.058820 -1.338407 -0.284756 5 7 0 0.000505 -0.827802 -0.157468 6 1 0 -0.339778 -1.630090 -0.681673 7 6 0 1.767955 0.836584 0.081596 8 1 0 1.830615 1.127132 1.138659 9 1 0 2.758217 0.992937 -0.364756 10 1 0 1.074192 1.542559 -0.406913 11 6 0 -2.156312 0.437667 -0.184640 12 1 0 -3.004960 0.310650 0.501234 13 1 0 -2.091660 1.513084 -0.424799 14 1 0 -2.400383 -0.084513 -1.116257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336944 0.000000 3 H 1.088340 2.611790 0.000000 4 H 3.308413 1.077271 3.609382 0.000000 5 N 1.347004 1.345562 2.101591 2.124519 0.000000 6 H 2.051560 2.049672 2.979462 2.448652 1.016981 7 C 2.792831 1.491313 2.621415 2.224725 2.439511 8 H 3.014303 2.170583 2.443237 2.856059 2.975066 9 H 3.848422 2.140760 3.716620 2.435307 3.311047 10 H 2.617879 2.150491 2.524949 3.047028 2.614122 11 C 1.481194 3.621904 2.179597 4.575128 2.500801 12 H 2.150174 4.457422 2.590984 5.383218 3.280667 13 H 2.112108 4.012038 2.472317 5.037568 3.150931 14 H 2.170825 3.885603 3.104208 4.706180 2.689984 6 7 8 9 10 6 H 0.000000 7 C 3.333107 0.000000 8 H 3.953035 1.098057 0.000000 9 H 4.071643 1.097404 1.771641 0.000000 10 H 3.484322 1.103788 1.770183 1.771949 0.000000 11 C 2.796865 3.953465 4.257002 4.949076 3.421453 12 H 3.502703 4.820106 4.945274 5.867679 4.356812 13 H 3.607577 3.951039 4.240000 4.878059 3.166039 14 H 2.612233 4.433769 4.945106 5.323232 3.901692 11 12 13 14 11 C 0.000000 12 H 1.098527 0.000000 13 H 1.103802 1.771299 0.000000 14 H 1.095514 1.771424 1.767976 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): 11.2898259 3.0145112 2.5697018 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 116.7215931919 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000115 -0.000779 0.000173 Rot= 1.000000 0.000085 -0.000032 -0.000052 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) = 0.401835976564E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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=2.21D-02 Max=1.71D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.21D-03 Max=1.92D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.24D-04 Max=7.53D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.29D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.05D-05 Max=1.64D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.44D-06 Max=2.49D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.29D-07 Max=3.23D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.20D-08 Max=4.01D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=5.55D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=6.84D-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 6 0.000497306 0.006405337 -0.001904625 2 6 -0.000037586 -0.000034742 -0.003185602 3 1 0.000110817 0.001144738 -0.000687782 4 1 -0.000267329 -0.000119448 -0.000750054 5 7 -0.000788328 0.003950208 0.001224632 6 1 -0.000252783 0.000182335 0.000362605 7 6 0.005253510 -0.002755143 0.003155446 8 1 0.000410286 -0.000679517 0.000379475 9 1 0.000535347 -0.000365716 0.000446933 10 1 0.000728968 0.000160676 0.000463919 11 6 -0.004635587 -0.005597924 0.000307035 12 1 -0.000113830 -0.000727015 0.000292299 13 1 -0.001132618 -0.000581375 -0.000421898 14 1 -0.000308173 -0.000982413 0.000317617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006405337 RMS 0.002066006 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 = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.003436043 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 6.15841 # 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 6 0 -0.876481 0.019277 0.424647 2 6 0 1.320830 -0.573118 -0.115205 3 1 0 -0.549141 0.622138 1.269205 4 1 0 2.054361 -1.340790 -0.297535 5 7 0 -0.000493 -0.822759 -0.156036 6 1 0 -0.344146 -1.626942 -0.675575 7 6 0 1.775766 0.832506 0.086203 8 1 0 1.837922 1.115432 1.145450 9 1 0 2.767775 0.986347 -0.357019 10 1 0 1.086947 1.545542 -0.399059 11 6 0 -2.163184 0.429370 -0.184090 12 1 0 -3.007118 0.297846 0.506739 13 1 0 -2.111548 1.503607 -0.432249 14 1 0 -2.406065 -0.101926 -1.110905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338921 0.000000 3 H 1.088059 2.615726 0.000000 4 H 3.310765 1.077325 3.617455 0.000000 5 N 1.346689 1.345319 2.102393 2.123865 0.000000 6 H 2.050343 2.048586 2.980361 2.444919 1.017216 7 C 2.794692 1.491078 2.617048 2.224429 2.440016 8 H 3.014813 2.169755 2.440640 2.856935 2.971569 9 H 3.850562 2.141040 3.712032 2.434761 3.313090 10 H 2.619739 2.150348 2.512482 3.045834 2.617334 11 C 1.481331 3.626029 2.180450 4.575371 2.499169 12 H 2.150338 4.458310 2.593872 5.380572 3.276403 13 H 2.112557 4.024243 2.472458 5.046141 3.153542 14 H 2.170769 3.886282 3.104410 4.700186 2.686662 6 7 8 9 10 6 H 0.000000 7 C 3.335149 0.000000 8 H 3.949451 1.098141 0.000000 9 H 4.076126 1.097357 1.771638 0.000000 10 H 3.491295 1.103798 1.770442 1.771905 0.000000 11 C 2.789064 3.968741 4.271675 4.965328 3.443168 12 H 3.492004 4.831014 4.954877 5.879583 4.374767 13 H 3.603229 3.978741 4.270612 4.907240 3.198942 14 H 2.601287 4.449038 4.958278 5.340533 3.927087 11 12 13 14 11 C 0.000000 12 H 1.098530 0.000000 13 H 1.103737 1.771329 0.000000 14 H 1.095560 1.771399 1.767781 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): 11.3821046 3.0006605 2.5615537 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 116.6961331829 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000106 -0.000791 0.000189 Rot= 1.000000 0.000095 -0.000035 -0.000050 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) = 0.394460380497E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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=2.21D-02 Max=1.72D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.21D-03 Max=1.94D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.21D-04 Max=7.56D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.29D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.06D-05 Max=1.62D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.42D-06 Max=2.47D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.27D-07 Max=3.25D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.15D-08 Max=3.95D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=5.46D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=6.78D-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 6 0.000403600 0.006206677 -0.002026911 2 6 -0.000051600 0.000006107 -0.002883209 3 1 0.000094617 0.001102237 -0.000687885 4 1 -0.000263751 -0.000116950 -0.000683003 5 7 -0.000757090 0.003939709 0.001019990 6 1 -0.000235740 0.000187135 0.000333322 7 6 0.005205746 -0.002715667 0.003026738 8 1 0.000407479 -0.000647683 0.000358180 9 1 0.000529662 -0.000379975 0.000428124 10 1 0.000728891 0.000149833 0.000438385 11 6 -0.004544262 -0.005488505 0.000433988 12 1 -0.000098307 -0.000706207 0.000308240 13 1 -0.001109172 -0.000581597 -0.000393189 14 1 -0.000310071 -0.000955114 0.000327230 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206677 RMS 0.002016604 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.003493240 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 6.31633 # 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 6 0 -0.875887 0.028579 0.421449 2 6 0 1.320730 -0.573086 -0.119396 3 1 0 -0.547273 0.642267 1.257323 4 1 0 2.049836 -1.343170 -0.309464 5 7 0 -0.001475 -0.817606 -0.154826 6 1 0 -0.348321 -1.623629 -0.669826 7 6 0 1.783698 0.828385 0.090741 8 1 0 1.845350 1.103990 1.152029 9 1 0 2.777471 0.979349 -0.349410 10 1 0 1.100017 1.548410 -0.391455 11 6 0 -2.170092 0.421028 -0.183337 12 1 0 -3.009062 0.285086 0.512674 13 1 0 -2.131533 1.493896 -0.439386 14 1 0 -2.411922 -0.119297 -1.105247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.340863 0.000000 3 H 1.087788 2.619517 0.000000 4 H 3.312973 1.077382 3.625156 0.000000 5 N 1.346373 1.345092 2.103161 2.123207 0.000000 6 H 2.049147 2.047522 2.981236 2.441245 1.017448 7 C 2.796865 1.490845 2.613232 2.224105 2.440581 8 H 3.015856 2.168947 2.439041 2.857686 2.968361 9 H 3.852949 2.141275 3.707983 2.434162 3.315034 10 H 2.622002 2.150226 2.500625 3.044686 2.620555 11 C 1.481469 3.630178 2.181282 4.575598 2.497584 12 H 2.150478 4.459044 2.596630 5.377693 3.272165 13 H 2.113016 4.036449 2.472644 5.054668 3.156130 14 H 2.170731 3.887225 3.104615 4.694510 2.683503 6 7 8 9 10 6 H 0.000000 7 C 3.337116 0.000000 8 H 3.946043 1.098222 0.000000 9 H 4.080287 1.097318 1.771639 0.000000 10 H 3.498143 1.103797 1.770698 1.771849 0.000000 11 C 2.781393 3.984159 4.286423 4.981736 3.465244 12 H 3.481529 4.841875 4.964343 5.891448 4.392945 13 H 3.598876 4.006616 4.301189 4.936717 3.232365 14 H 2.590571 4.464496 4.971529 5.357996 3.952779 11 12 13 14 11 C 0.000000 12 H 1.098536 0.000000 13 H 1.103672 1.771354 0.000000 14 H 1.095605 1.771375 1.767592 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): 11.4766103 2.9867425 2.5532375 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 116.6697305807 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000096 -0.000802 0.000205 Rot= 1.000000 0.000105 -0.000039 -0.000048 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) = 0.387271048660E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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=2.21D-02 Max=1.72D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.20D-03 Max=1.96D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.18D-04 Max=7.58D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.29D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.07D-05 Max=1.59D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.40D-06 Max=2.46D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.25D-07 Max=3.27D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=8.10D-08 Max=3.89D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=5.35D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=6.71D-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 6 0.000315674 0.006013579 -0.002141670 2 6 -0.000061109 0.000041594 -0.002601483 3 1 0.000079702 0.001061788 -0.000687946 4 1 -0.000259233 -0.000114679 -0.000620546 5 7 -0.000726336 0.003919927 0.000829508 6 1 -0.000219625 0.000190511 0.000306270 7 6 0.005147418 -0.002673867 0.002906126 8 1 0.000402969 -0.000617020 0.000338521 9 1 0.000522909 -0.000391861 0.000410762 10 1 0.000727111 0.000139241 0.000414005 11 6 -0.004449773 -0.005375192 0.000553112 12 1 -0.000083045 -0.000685174 0.000322616 13 1 -0.001085581 -0.000580808 -0.000365191 14 1 -0.000311081 -0.000928038 0.000335916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006013579 RMS 0.001968916 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 = 0.000000020 at pt 25 Maximum DWI gradient std dev = 0.003553899 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 6.47425 # 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 6 0 -0.875409 0.037822 0.417996 2 6 0 1.320614 -0.573002 -0.123268 3 1 0 -0.545623 0.662179 1.245125 4 1 0 2.045265 -1.345552 -0.320570 5 7 0 -0.002441 -0.812354 -0.153833 6 1 0 -0.352307 -1.620173 -0.664410 7 6 0 1.791734 0.824225 0.095212 8 1 0 1.852868 1.092810 1.158408 9 1 0 2.787286 0.971971 -0.341918 10 1 0 1.113374 1.551157 -0.384098 11 6 0 -2.177026 0.412653 -0.182385 12 1 0 -3.010785 0.272389 0.519026 13 1 0 -2.151597 1.483962 -0.446199 14 1 0 -2.417941 -0.136613 -1.099289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.342774 0.000000 3 H 1.087530 2.623168 0.000000 4 H 3.315048 1.077441 3.632504 0.000000 5 N 1.346054 1.344878 2.103896 2.122546 0.000000 6 H 2.047971 2.046477 2.982084 2.437621 1.017677 7 C 2.799334 1.490614 2.609942 2.223754 2.441204 8 H 3.017401 2.168160 2.438386 2.858322 2.965434 9 H 3.855573 2.141466 3.704452 2.433509 3.316892 10 H 2.624652 2.150124 2.489362 3.043580 2.623785 11 C 1.481608 3.634350 2.182091 4.575819 2.496053 12 H 2.150595 4.459624 2.599265 5.374597 3.267957 13 H 2.113483 4.048659 2.472864 5.063159 3.158705 14 H 2.170711 3.888425 3.104822 4.689152 2.680514 6 7 8 9 10 6 H 0.000000 7 C 3.339015 0.000000 8 H 3.942809 1.098299 0.000000 9 H 4.084148 1.097286 1.771642 0.000000 10 H 3.504873 1.103785 1.770948 1.771784 0.000000 11 C 2.773866 3.999688 4.301208 4.998268 3.487637 12 H 3.471285 4.852662 4.973633 5.903242 4.411300 13 H 3.594540 4.034630 4.331686 4.966445 3.266253 14 H 2.580100 4.480112 4.984826 5.375590 3.978726 11 12 13 14 11 C 0.000000 12 H 1.098547 0.000000 13 H 1.103607 1.771376 0.000000 14 H 1.095649 1.771352 1.767408 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): 11.5732518 2.9727847 2.5447686 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 116.6424387062 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000087 -0.000812 0.000222 Rot= 1.000000 0.000115 -0.000042 -0.000046 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) = 0.380261114367E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=2.21D-02 Max=1.73D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.20D-03 Max=1.97D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.16D-04 Max=7.60D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.07D-05 Max=1.57D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.42D-06 Max=2.44D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.23D-07 Max=3.29D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=8.04D-08 Max=3.83D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=5.25D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-09 Max=6.65D-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 6 0.000233919 0.005826282 -0.002248755 2 6 -0.000067175 0.000072358 -0.002340206 3 1 0.000066040 0.001023287 -0.000687965 4 1 -0.000253965 -0.000112536 -0.000562574 5 7 -0.000696244 0.003891192 0.000653076 6 1 -0.000204445 0.000192565 0.000281413 7 6 0.005078836 -0.002630014 0.002793350 8 1 0.000396861 -0.000587590 0.000320415 9 1 0.000515143 -0.000401513 0.000394824 10 1 0.000723698 0.000128939 0.000390809 11 6 -0.004351680 -0.005258623 0.000664439 12 1 -0.000068025 -0.000663994 0.000335436 13 1 -0.001061822 -0.000579101 -0.000337965 14 1 -0.000311138 -0.000901253 0.000343700 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826282 RMS 0.001922684 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 = 0.000000020 at pt 25 Maximum DWI gradient std dev = 0.003618678 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 6.63217 # 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 6 0 -0.875044 0.047003 0.414291 2 6 0 1.320489 -0.572871 -0.126835 3 1 0 -0.544181 0.681882 1.232608 4 1 0 2.040664 -1.347935 -0.330887 5 7 0 -0.003389 -0.807015 -0.153048 6 1 0 -0.356109 -1.616595 -0.659306 7 6 0 1.799854 0.820031 0.099623 8 1 0 1.860444 1.081892 1.164601 9 1 0 2.797199 0.964243 -0.334529 10 1 0 1.126992 1.553782 -0.376985 11 6 0 -2.183975 0.404255 -0.181236 12 1 0 -3.012277 0.259771 0.525782 13 1 0 -2.171724 1.473821 -0.452682 14 1 0 -2.424106 -0.153862 -1.093036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344658 0.000000 3 H 1.087284 2.626686 0.000000 4 H 3.317001 1.077504 3.639519 0.000000 5 N 1.345735 1.344679 2.104593 2.121879 0.000000 6 H 2.046817 2.045450 2.982903 2.434042 1.017904 7 C 2.802083 1.490386 2.607152 2.223377 2.441886 8 H 3.019413 2.167394 2.438617 2.858850 2.962776 9 H 3.858423 2.141618 3.701413 2.432802 3.318671 10 H 2.627669 2.150039 2.478672 3.042512 2.627027 11 C 1.481750 3.638543 2.182878 4.576040 2.494579 12 H 2.150689 4.460051 2.601784 5.371295 3.263779 13 H 2.113960 4.060870 2.473108 5.071622 3.161276 14 H 2.170709 3.889872 3.105030 4.684107 2.677697 6 7 8 9 10 6 H 0.000000 7 C 3.340853 0.000000 8 H 3.939743 1.098372 0.000000 9 H 4.087732 1.097261 1.771649 0.000000 10 H 3.511493 1.103762 1.771192 1.771708 0.000000 11 C 2.766492 4.015302 4.315993 5.014895 3.510303 12 H 3.461273 4.863343 4.982709 5.914932 4.429785 13 H 3.590239 4.062747 4.362063 4.996381 3.300552 14 H 2.569888 4.495859 4.998139 5.393285 4.004881 11 12 13 14 11 C 0.000000 12 H 1.098560 0.000000 13 H 1.103541 1.771394 0.000000 14 H 1.095690 1.771330 1.767230 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): 11.6719301 2.9588152 2.5361645 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 116.6143223835 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000078 -0.000820 0.000238 Rot= 1.000000 0.000125 -0.000046 -0.000045 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) = 0.373424617919E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=2.21D-02 Max=1.73D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.19D-03 Max=1.99D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.13D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.08D-05 Max=1.55D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.44D-06 Max=2.42D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.20D-07 Max=3.31D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.99D-08 Max=3.76D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.99D-09 Max=5.13D-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 6 0.000158537 0.005644837 -0.002348075 2 6 -0.000070705 0.000098981 -0.002098964 3 1 0.000053574 0.000986601 -0.000687920 4 1 -0.000248111 -0.000110440 -0.000508953 5 7 -0.000666940 0.003853917 0.000490502 6 1 -0.000190193 0.000193409 0.000258697 7 6 0.005000398 -0.002584345 0.002688056 8 1 0.000389264 -0.000559426 0.000303765 9 1 0.000506424 -0.000409072 0.000380272 10 1 0.000718734 0.000118961 0.000368805 11 6 -0.004249672 -0.005139327 0.000768049 12 1 -0.000053235 -0.000642735 0.000346714 13 1 -0.001037876 -0.000576555 -0.000311558 14 1 -0.000310197 -0.000874807 0.000350609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644837 RMS 0.001877651 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 = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.003688450 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 6.79010 # 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 6 0 -0.874787 0.056121 0.410335 2 6 0 1.320356 -0.572696 -0.130110 3 1 0 -0.542934 0.701387 1.219767 4 1 0 2.036047 -1.350319 -0.340449 5 7 0 -0.004319 -0.801600 -0.152464 6 1 0 -0.359733 -1.612914 -0.654496 7 6 0 1.808042 0.815808 0.103979 8 1 0 1.868047 1.071232 1.170623 9 1 0 2.807188 0.956191 -0.327227 10 1 0 1.140842 1.556282 -0.370111 11 6 0 -2.190927 0.395843 -0.179895 12 1 0 -3.013530 0.247246 0.532928 13 1 0 -2.191897 1.463482 -0.458828 14 1 0 -2.430400 -0.171033 -1.086497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346517 0.000000 3 H 1.087049 2.630077 0.000000 4 H 3.318841 1.077569 3.646220 0.000000 5 N 1.345415 1.344492 2.105254 2.121209 0.000000 6 H 2.045684 2.044438 2.983692 2.430503 1.018128 7 C 2.805094 1.490162 2.604835 2.222974 2.442627 8 H 3.021858 2.166651 2.439678 2.859279 2.960374 9 H 3.861484 2.141734 3.698842 2.432041 3.320383 10 H 2.631034 2.149971 2.468534 3.041480 2.630280 11 C 1.481893 3.642753 2.183642 4.576262 2.493166 12 H 2.150762 4.460323 2.604196 5.367796 3.259630 13 H 2.114448 4.073082 2.473368 5.080060 3.163851 14 H 2.170723 3.891552 3.105238 4.679365 2.675052 6 7 8 9 10 6 H 0.000000 7 C 3.342637 0.000000 8 H 3.936839 1.098441 0.000000 9 H 4.091063 1.097241 1.771659 0.000000 10 H 3.518011 1.103729 1.771430 1.771625 0.000000 11 C 2.759279 4.030969 4.330741 5.031585 3.533198 12 H 3.451493 4.873891 4.991533 5.926485 4.448355 13 H 3.585990 4.090935 4.392280 5.026482 3.335212 14 H 2.559943 4.511705 5.011433 5.411050 4.031203 11 12 13 14 11 C 0.000000 12 H 1.098578 0.000000 13 H 1.103475 1.771409 0.000000 14 H 1.095730 1.771309 1.767057 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): 11.7725404 2.9448622 2.5274445 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 116.5854554985 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000070 -0.000828 0.000254 Rot= 1.000000 0.000135 -0.000049 -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) = 0.366756510489E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=2.21D-02 Max=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.19D-03 Max=2.01D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.10D-04 Max=7.63D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.09D-05 Max=1.52D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.46D-06 Max=2.40D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.18D-07 Max=3.32D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.93D-08 Max=3.69D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.90D-09 Max=5.02D-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 6 0.000089567 0.005469134 -0.002439564 2 6 -0.000072440 0.000121979 -0.001877172 3 1 0.000042233 0.000951595 -0.000687779 4 1 -0.000241818 -0.000108322 -0.000459516 5 7 -0.000638509 0.003808559 0.000341487 6 1 -0.000176851 0.000193161 0.000238045 7 6 0.004912595 -0.002537048 0.002589814 8 1 0.000380284 -0.000532534 0.000288466 9 1 0.000496818 -0.000414681 0.000367044 10 1 0.000712300 0.000109324 0.000347978 11 6 -0.004143566 -0.005017762 0.000864056 12 1 -0.000038666 -0.000621449 0.000356470 13 1 -0.001013712 -0.000573238 -0.000285999 14 1 -0.000308236 -0.000848718 0.000356670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005469134 RMS 0.001833568 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 = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.003763861 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 6.94802 # 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 6 0 -0.874632 0.065178 0.406132 2 6 0 1.320217 -0.572483 -0.133109 3 1 0 -0.541872 0.720704 1.206599 4 1 0 2.031427 -1.352705 -0.349296 5 7 0 -0.005231 -0.796120 -0.152071 6 1 0 -0.363185 -1.609149 -0.649956 7 6 0 1.816281 0.811560 0.108285 8 1 0 1.875647 1.060826 1.176489 9 1 0 2.817236 0.947843 -0.319995 10 1 0 1.154902 1.558655 -0.363469 11 6 0 -2.197871 0.387426 -0.178364 12 1 0 -3.014534 0.234827 0.540450 13 1 0 -2.212103 1.452957 -0.464634 14 1 0 -2.436805 -0.188120 -1.079677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348352 0.000000 3 H 1.086826 2.633348 0.000000 4 H 3.320579 1.077638 3.652629 0.000000 5 N 1.345097 1.344317 2.105878 2.120533 0.000000 6 H 2.044572 2.043441 2.984449 2.426999 1.018350 7 C 2.808347 1.489941 2.602966 2.222546 2.443425 8 H 3.024698 2.165928 2.441513 2.859619 2.958213 9 H 3.864744 2.141817 3.696712 2.431229 3.322036 10 H 2.634724 2.149917 2.458926 3.040480 2.633546 11 C 1.482039 3.646974 2.184383 4.576487 2.491815 12 H 2.150814 4.460437 2.606509 5.364105 3.255510 13 H 2.114945 4.085291 2.473638 5.088476 3.166438 14 H 2.170754 3.893448 3.105445 4.674913 2.672577 6 7 8 9 10 6 H 0.000000 7 C 3.344373 0.000000 8 H 3.934087 1.098507 0.000000 9 H 4.094161 1.097227 1.771671 0.000000 10 H 3.524436 1.103688 1.771660 1.771535 0.000000 11 C 2.752233 4.046662 4.345416 5.048309 3.556280 12 H 3.441942 4.884277 5.000069 5.937870 4.466966 13 H 3.581806 4.119163 4.422301 5.056709 3.370182 14 H 2.550271 4.527621 5.024678 5.428855 4.057651 11 12 13 14 11 C 0.000000 12 H 1.098598 0.000000 13 H 1.103408 1.771420 0.000000 14 H 1.095768 1.771290 1.766891 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): 11.8749725 2.9309532 2.5186289 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 116.5559183205 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000062 -0.000834 0.000271 Rot= 1.000000 0.000144 -0.000052 -0.000042 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) = 0.360252630106E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=2.21D-02 Max=1.74D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.19D-03 Max=2.03D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.07D-04 Max=7.64D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.09D-05 Max=1.51D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.47D-06 Max=2.38D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.15D-07 Max=3.34D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.88D-08 Max=3.63D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.82D-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 6 0.000026933 0.005298931 -0.002523186 2 6 -0.000072978 0.000141826 -0.001674091 3 1 0.000031939 0.000918107 -0.000687504 4 1 -0.000235198 -0.000106131 -0.000414087 5 7 -0.000611024 0.003755643 0.000205658 6 1 -0.000164393 0.000191908 0.000219357 7 6 0.004815958 -0.002488295 0.002498138 8 1 0.000370037 -0.000506893 0.000274406 9 1 0.000486392 -0.000418480 0.000355073 10 1 0.000704489 0.000100042 0.000328300 11 6 -0.004033269 -0.004894285 0.000952610 12 1 -0.000024320 -0.000600174 0.000364734 13 1 -0.000989313 -0.000569200 -0.000261314 14 1 -0.000305254 -0.000822996 0.000361906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005298931 RMS 0.001790204 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 = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.003845525 at pt 71 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 = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 7.10594 # 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 6 0 -0.874576 0.074175 0.401685 2 6 0 1.320076 -0.572232 -0.135848 3 1 0 -0.540983 0.739842 1.193096 4 1 0 2.026812 -1.355090 -0.357465 5 7 0 -0.006126 -0.790586 -0.151862 6 1 0 -0.366474 -1.605319 -0.645664 7 6 0 1.824553 0.807289 0.112548 8 1 0 1.883214 1.050668 1.182211 9 1 0 2.827322 0.939222 -0.312817 10 1 0 1.169145 1.560903 -0.357052 11 6 0 -2.204796 0.379011 -0.176648 12 1 0 -3.015282 0.222526 0.548332 13 1 0 -2.232327 1.442256 -0.470097 14 1 0 -2.443302 -0.205116 -1.072583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350166 0.000000 3 H 1.086614 2.636507 0.000000 4 H 3.322222 1.077709 3.658764 0.000000 5 N 1.344779 1.344152 2.106465 2.119852 0.000000 6 H 2.043480 2.042457 2.985176 2.423529 1.018569 7 C 2.811824 1.489724 2.601517 2.222095 2.444279 8 H 3.027898 2.165227 2.444066 2.859877 2.956277 9 H 3.868187 2.141869 3.694997 2.430366 3.323638 10 H 2.638719 2.149878 2.449823 3.039508 2.636829 11 C 1.482187 3.651198 2.185103 4.576714 2.490526 12 H 2.150846 4.460389 2.608735 5.360229 3.251413 13 H 2.115452 4.097493 2.473912 5.096871 3.169042 14 H 2.170799 3.895543 3.105650 4.670733 2.670267 6 7 8 9 10 6 H 0.000000 7 C 3.346067 0.000000 8 H 3.931475 1.098569 0.000000 9 H 4.097049 1.097218 1.771686 0.000000 10 H 3.530777 1.103638 1.771882 1.771439 0.000000 11 C 2.745354 4.062353 4.359983 5.065037 3.579510 12 H 3.432613 4.894472 5.008282 5.949055 4.485577 13 H 3.577701 4.147400 4.452094 5.087026 3.405417 14 H 2.540874 4.543575 5.037839 5.446671 4.084186 11 12 13 14 11 C 0.000000 12 H 1.098622 0.000000 13 H 1.103341 1.771428 0.000000 14 H 1.095805 1.771272 1.766729 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): 11.9791127 2.9171144 2.5097384 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 116.5257949255 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000054 -0.000839 0.000287 Rot= 1.000000 0.000154 -0.000054 -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) = 0.353909656281E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=2.21D-02 Max=1.75D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.18D-03 Max=2.05D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.05D-04 Max=7.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.10D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.10D-05 Max=1.50D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.48D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.13D-07 Max=3.35D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.82D-08 Max=3.55D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.74D-09 Max=4.77D-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 6 -0.000029552 0.005133878 -0.002598928 2 6 -0.000072817 0.000158927 -0.001488868 3 1 0.000022610 0.000885984 -0.000687043 4 1 -0.000228352 -0.000103828 -0.000372467 5 7 -0.000584501 0.003695672 0.000082548 6 1 -0.000152786 0.000189765 0.000202534 7 6 0.004711079 -0.002438202 0.002412497 8 1 0.000358631 -0.000482466 0.000261477 9 1 0.000475215 -0.000420604 0.000344275 10 1 0.000695391 0.000091122 0.000309729 11 6 -0.003918797 -0.004769174 0.001033879 12 1 -0.000010206 -0.000578941 0.000371537 13 1 -0.000964649 -0.000564500 -0.000237506 14 1 -0.000301265 -0.000797632 0.000366336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133878 RMS 0.001747340 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 = 0.000000019 at pt 25 Maximum DWI gradient std dev = 0.003934468 at pt 71 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 7.26387 # 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 6 0 -0.874612 0.083113 0.396997 2 6 0 1.319931 -0.571948 -0.138343 3 1 0 -0.540256 0.758815 1.179254 4 1 0 2.022211 -1.357473 -0.364999 5 7 0 -0.007003 -0.785007 -0.151825 6 1 0 -0.369608 -1.601441 -0.641597 7 6 0 1.832843 0.802999 0.116773 8 1 0 1.890720 1.040749 1.187806 9 1 0 2.837432 0.930352 -0.305673 10 1 0 1.183550 1.563024 -0.350849 11 6 0 -2.211691 0.370603 -0.174750 12 1 0 -3.015765 0.210352 0.556560 13 1 0 -2.252555 1.431387 -0.475215 14 1 0 -2.449872 -0.222017 -1.065219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.351959 0.000000 3 H 1.086412 2.639561 0.000000 4 H 3.323779 1.077784 3.664645 0.000000 5 N 1.344463 1.343998 2.107015 2.119167 0.000000 6 H 2.042408 2.041485 2.985871 2.420087 1.018785 7 C 2.815505 1.489510 2.600464 2.221622 2.445187 8 H 3.031420 2.164546 2.447285 2.860062 2.954547 9 H 3.871799 2.141895 3.693671 2.429454 3.325197 10 H 2.642999 2.149852 2.441204 3.038561 2.640129 11 C 1.482339 3.655418 2.185802 4.576939 2.489299 12 H 2.150857 4.460173 2.610882 5.356169 3.247337 13 H 2.115969 4.109682 2.474184 5.105243 3.171669 14 H 2.170858 3.897816 3.105853 4.666808 2.668118 6 7 8 9 10 6 H 0.000000 7 C 3.347723 0.000000 8 H 3.928990 1.098629 0.000000 9 H 4.099747 1.097214 1.771702 0.000000 10 H 3.537043 1.103581 1.772096 1.771338 0.000000 11 C 2.738646 4.078015 4.374407 5.081742 3.602852 12 H 3.423496 4.904451 5.016137 5.960013 4.504149 13 H 3.573685 4.175619 4.481626 5.117396 3.440874 14 H 2.531752 4.559540 5.050885 5.464471 4.110773 11 12 13 14 11 C 0.000000 12 H 1.098649 0.000000 13 H 1.103273 1.771433 0.000000 14 H 1.095839 1.771256 1.766574 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): 12.0848442 2.9033711 2.5007943 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 116.4951715492 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000047 -0.000844 0.000303 Rot= 1.000000 0.000163 -0.000057 -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) = 0.347725049971E-01 A.U. after 12 cycles NFock= 11 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=2.21D-02 Max=1.76D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.17D-03 Max=2.07D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.02D-04 Max=7.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.09D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.11D-05 Max=1.48D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.49D-06 Max=2.34D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.10D-07 Max=3.37D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.77D-08 Max=3.48D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.66D-09 Max=4.64D-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 6 -0.000080137 0.004973548 -0.002666797 2 6 -0.000072338 0.000173641 -0.001320572 3 1 0.000014165 0.000855067 -0.000686343 4 1 -0.000221358 -0.000101384 -0.000334445 5 7 -0.000558956 0.003629159 -0.000028358 6 1 -0.000141990 0.000186834 0.000187461 7 6 0.004598564 -0.002386859 0.002332338 8 1 0.000346178 -0.000459198 0.000249566 9 1 0.000463356 -0.000421185 0.000334565 10 1 0.000685096 0.000082567 0.000292213 11 6 -0.003800246 -0.004642638 0.001108049 12 1 0.000003658 -0.000557769 0.000376919 13 1 -0.000939694 -0.000559175 -0.000214576 14 1 -0.000296300 -0.000772607 0.000369979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973548 RMS 0.001704783 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.004031509 at pt 71 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 7.42180 # 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 6 0 -0.874734 0.091995 0.392072 2 6 0 1.319784 -0.571632 -0.140610 3 1 0 -0.539681 0.777632 1.165065 4 1 0 2.017630 -1.359850 -0.371936 5 7 0 -0.007864 -0.779392 -0.151952 6 1 0 -0.372594 -1.597531 -0.637732 7 6 0 1.841135 0.798692 0.120968 8 1 0 1.898139 1.031060 1.193286 9 1 0 2.847547 0.921256 -0.298546 10 1 0 1.198096 1.565020 -0.344854 11 6 0 -2.218545 0.362209 -0.172675 12 1 0 -3.015974 0.198315 0.565120 13 1 0 -2.272776 1.420357 -0.479987 14 1 0 -2.456498 -0.238821 -1.057592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353733 0.000000 3 H 1.086221 2.642519 0.000000 4 H 3.325256 1.077863 3.670291 0.000000 5 N 1.344151 1.343853 2.107531 2.118478 0.000000 6 H 2.041357 2.040524 2.986535 2.416673 1.019000 7 C 2.819373 1.489301 2.599783 2.221128 2.446147 8 H 3.035229 2.163885 2.451121 2.860184 2.953008 9 H 3.875565 2.141896 3.692709 2.428496 3.326720 10 H 2.647543 2.149838 2.433044 3.037636 2.643449 11 C 1.482492 3.659626 2.186483 4.577158 2.488131 12 H 2.150851 4.459783 2.612961 5.351926 3.243274 13 H 2.116496 4.121854 2.474452 5.113590 3.174324 14 H 2.170931 3.900246 3.106053 4.663115 2.666122 6 7 8 9 10 6 H 0.000000 7 C 3.349344 0.000000 8 H 3.926620 1.098686 0.000000 9 H 4.102273 1.097214 1.771721 0.000000 10 H 3.543243 1.103516 1.772301 1.771233 0.000000 11 C 2.732105 4.093623 4.388656 5.098399 3.626270 12 H 3.414582 4.914187 5.023601 5.970715 4.522645 13 H 3.569765 4.203794 4.510868 5.147790 3.476513 14 H 2.522901 4.575487 5.063785 5.482228 4.137377 11 12 13 14 11 C 0.000000 12 H 1.098679 0.000000 13 H 1.103204 1.771434 0.000000 14 H 1.095873 1.771241 1.766423 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): 12.1920471 2.8897465 2.4918176 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 116.4641347801 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000040 -0.000848 0.000319 Rot= 1.000000 0.000172 -0.000059 -0.000039 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) = 0.341696984308E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=2.21D-02 Max=1.76D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.17D-03 Max=2.09D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.00D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.09D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.11D-05 Max=1.47D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.49D-06 Max=2.35D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.07D-07 Max=3.38D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.71D-08 Max=3.41D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.58D-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 6 -0.000125121 0.004817459 -0.002726815 2 6 -0.000071818 0.000186276 -0.001168218 3 1 0.000006521 0.000825194 -0.000685340 4 1 -0.000214278 -0.000098782 -0.000299804 5 7 -0.000534381 0.003556603 -0.000127620 6 1 -0.000131962 0.000183208 0.000174014 7 6 0.004479036 -0.002334318 0.002257107 8 1 0.000332786 -0.000437020 0.000238569 9 1 0.000450884 -0.000420347 0.000325849 10 1 0.000673696 0.000074376 0.000275689 11 6 -0.003677790 -0.004514822 0.001175315 12 1 0.000017252 -0.000536673 0.000380919 13 1 -0.000914423 -0.000553257 -0.000192516 14 1 -0.000290402 -0.000747896 0.000372852 ------------------------------------------------------------------- Cartesian Forces: Max 0.004817459 RMS 0.001662360 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.004137625 at pt 71 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 7.57972 # 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 6 0 -0.874937 0.100824 0.386911 2 6 0 1.319633 -0.571286 -0.142667 3 1 0 -0.539250 0.796304 1.150523 4 1 0 2.013074 -1.362218 -0.378318 5 7 0 -0.008708 -0.773751 -0.152233 6 1 0 -0.375441 -1.593602 -0.634046 7 6 0 1.849417 0.794371 0.125138 8 1 0 1.905445 1.021595 1.198666 9 1 0 2.857655 0.911953 -0.291417 10 1 0 1.212763 1.566892 -0.339056 11 6 0 -2.225347 0.353834 -0.170426 12 1 0 -3.015900 0.186421 0.573998 13 1 0 -2.292979 1.409173 -0.484414 14 1 0 -2.463160 -0.255526 -1.049705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.355488 0.000000 3 H 1.086039 2.645390 0.000000 4 H 3.326661 1.077944 3.675721 0.000000 5 N 1.343841 1.343717 2.108013 2.117784 0.000000 6 H 2.040325 2.039573 2.987167 2.413284 1.019212 7 C 2.823408 1.489097 2.599451 2.220614 2.447155 8 H 3.039290 2.163242 2.455525 2.860249 2.951639 9 H 3.879471 2.141876 3.692089 2.427493 3.328214 10 H 2.652334 2.149836 2.425325 3.036729 2.646791 11 C 1.482649 3.663810 2.187147 4.577365 2.487020 12 H 2.150826 4.459213 2.614983 5.347501 3.239220 13 H 2.117033 4.134002 2.474710 5.121909 3.177010 14 H 2.171015 3.902813 3.106249 4.659635 2.664272 6 7 8 9 10 6 H 0.000000 7 C 3.350935 0.000000 8 H 3.924350 1.098741 0.000000 9 H 4.104645 1.097218 1.771742 0.000000 10 H 3.549385 1.103446 1.772497 1.771125 0.000000 11 C 2.725730 4.109153 4.402699 5.114983 3.649733 12 H 3.405859 4.923656 5.030642 5.981136 4.541031 13 H 3.565950 4.231900 4.539794 5.178175 3.512297 14 H 2.514317 4.591389 5.076506 5.499916 4.163969 11 12 13 14 11 C 0.000000 12 H 1.098712 0.000000 13 H 1.103134 1.771433 0.000000 14 H 1.095904 1.771229 1.766278 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): 12.3005985 2.8762625 2.4828290 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 116.4327701901 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000034 -0.000851 0.000335 Rot= 1.000000 0.000181 -0.000061 -0.000038 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) = 0.335824271366E-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=2.20D-02 Max=1.77D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.16D-03 Max=2.10D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.97D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.09D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.12D-05 Max=1.45D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.49D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.05D-07 Max=3.39D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.65D-08 Max=3.34D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.50D-09 Max=4.39D-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 6 -0.000164833 0.004665081 -0.002779004 2 6 -0.000071461 0.000197090 -0.001030778 3 1 -0.000000396 0.000796216 -0.000683973 4 1 -0.000207159 -0.000096013 -0.000268325 5 7 -0.000510764 0.003478487 -0.000215844 6 1 -0.000122656 0.000178977 0.000162071 7 6 0.004353120 -0.002280610 0.002186241 8 1 0.000318560 -0.000415859 0.000228381 9 1 0.000437863 -0.000418205 0.000318034 10 1 0.000661275 0.000066546 0.000260091 11 6 -0.003551659 -0.004385822 0.001235873 12 1 0.000030550 -0.000515659 0.000383579 13 1 -0.000888814 -0.000546768 -0.000171314 14 1 -0.000283624 -0.000723463 0.000374967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004665081 RMS 0.001619921 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 = 0.000000019 at pt 16 Maximum DWI gradient std dev = 0.004251493 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 7.73765 # 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 6 0 -0.875215 0.109603 0.381519 2 6 0 1.319480 -0.570912 -0.144528 3 1 0 -0.538952 0.814843 1.135620 4 1 0 2.008547 -1.364575 -0.384183 5 7 0 -0.009536 -0.768090 -0.152658 6 1 0 -0.378158 -1.589668 -0.630516 7 6 0 1.857674 0.790037 0.129289 8 1 0 1.912612 1.012342 1.203956 9 1 0 2.867741 0.902461 -0.284266 10 1 0 1.227534 1.568641 -0.333447 11 6 0 -2.232088 0.345481 -0.168006 12 1 0 -3.015536 0.174679 0.583180 13 1 0 -2.313151 1.397841 -0.488496 14 1 0 -2.469840 -0.272130 -1.041564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357225 0.000000 3 H 1.085867 2.648182 0.000000 4 H 3.327999 1.078029 3.680953 0.000000 5 N 1.343536 1.343588 2.108464 2.117087 0.000000 6 H 2.039314 2.038632 2.987769 2.409918 1.019421 7 C 2.827595 1.488896 2.599449 2.220082 2.448209 8 H 3.043571 2.162616 2.460456 2.860266 2.950423 9 H 3.883506 2.141838 3.691790 2.426448 3.329683 10 H 2.657353 2.149845 2.418025 3.035838 2.650159 11 C 1.482808 3.667964 2.187796 4.577554 2.485962 12 H 2.150785 4.458455 2.616958 5.342892 3.235167 13 H 2.117579 4.146120 2.474959 5.130194 3.179730 14 H 2.171109 3.905495 3.106440 4.656344 2.662560 6 7 8 9 10 6 H 0.000000 7 C 3.352498 0.000000 8 H 3.922164 1.098794 0.000000 9 H 4.106879 1.097225 1.771765 0.000000 10 H 3.555477 1.103370 1.772684 1.771015 0.000000 11 C 2.719517 4.124581 4.416505 5.131471 3.673211 12 H 3.397314 4.932834 5.037230 5.991250 4.559274 13 H 3.562243 4.259913 4.568378 5.208527 3.548191 14 H 2.505993 4.607220 5.089019 5.517512 4.190519 11 12 13 14 11 C 0.000000 12 H 1.098747 0.000000 13 H 1.103063 1.771428 0.000000 14 H 1.095935 1.771219 1.766137 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): 12.4103729 2.8629391 2.4738485 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 116.4011613452 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000028 -0.000854 0.000351 Rot= 1.000000 0.000190 -0.000063 -0.000037 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) = 0.330106288626E-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=2.20D-02 Max=1.77D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.16D-03 Max=2.12D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.94D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.08D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.12D-05 Max=1.44D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.49D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.02D-07 Max=3.41D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.60D-08 Max=3.27D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.42D-09 Max=4.25D-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 6 -0.000199623 0.004515878 -0.002823396 2 6 -0.000071395 0.000206305 -0.000907220 3 1 -0.000006660 0.000767981 -0.000682174 4 1 -0.000200035 -0.000093073 -0.000239786 5 7 -0.000488068 0.003395264 -0.000293651 6 1 -0.000114027 0.000174221 0.000151502 7 6 0.004221430 -0.002225740 0.002119198 8 1 0.000303602 -0.000395632 0.000218904 9 1 0.000424353 -0.000414867 0.000311027 10 1 0.000647917 0.000059071 0.000245350 11 6 -0.003422134 -0.004255685 0.001289925 12 1 0.000043520 -0.000494729 0.000384942 13 1 -0.000862850 -0.000539721 -0.000150957 14 1 -0.000276031 -0.000699274 0.000376337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004515878 RMS 0.001577337 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 16 Maximum DWI gradient std dev = 0.004378614 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 7.89558 # 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 6 0 -0.875564 0.118333 0.375897 2 6 0 1.319321 -0.570512 -0.146210 3 1 0 -0.538781 0.833257 1.120350 4 1 0 2.004051 -1.366916 -0.389569 5 7 0 -0.010349 -0.762418 -0.153220 6 1 0 -0.380752 -1.585741 -0.627122 7 6 0 1.865894 0.785692 0.133427 8 1 0 1.919617 1.003294 1.209169 9 1 0 2.877794 0.892798 -0.277076 10 1 0 1.242393 1.570270 -0.328019 11 6 0 -2.238756 0.337153 -0.165420 12 1 0 -3.014872 0.163095 0.592653 13 1 0 -2.333282 1.386366 -0.492232 14 1 0 -2.476522 -0.288634 -1.033173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358945 0.000000 3 H 1.085702 2.650903 0.000000 4 H 3.329277 1.078118 3.686002 0.000000 5 N 1.343235 1.343466 2.108885 2.116386 0.000000 6 H 2.038321 2.037699 2.988341 2.406575 1.019629 7 C 2.831917 1.488700 2.599758 2.219534 2.449306 8 H 3.048038 2.162007 2.465872 2.860243 2.949341 9 H 3.887655 2.141784 3.691792 2.425363 3.331134 10 H 2.662585 2.149865 2.411129 3.034958 2.653554 11 C 1.482970 3.672075 2.188432 4.577718 2.484955 12 H 2.150727 4.457503 2.618894 5.338097 3.231107 13 H 2.118136 4.158199 2.475194 5.138440 3.182486 14 H 2.171213 3.908271 3.106628 4.653220 2.660976 6 7 8 9 10 6 H 0.000000 7 C 3.354035 0.000000 8 H 3.920047 1.098844 0.000000 9 H 4.108992 1.097235 1.771789 0.000000 10 H 3.561526 1.103290 1.772863 1.770903 0.000000 11 C 2.713460 4.139885 4.430046 5.147843 3.696676 12 H 3.388932 4.941700 5.043334 6.001034 4.577345 13 H 3.558650 4.287813 4.596593 5.238818 3.584166 14 H 2.497922 4.622955 5.101296 5.534995 4.217001 11 12 13 14 11 C 0.000000 12 H 1.098785 0.000000 13 H 1.102991 1.771422 0.000000 14 H 1.095964 1.771211 1.766001 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): 12.5212407 2.8497945 2.4648956 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 116.3693889421 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000022 -0.000856 0.000367 Rot= 1.000000 0.000199 -0.000065 -0.000036 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) = 0.324542908408E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=2.20D-02 Max=1.78D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.15D-03 Max=2.14D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.92D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.08D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.12D-05 Max=1.42D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.49D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.99D-07 Max=3.42D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.54D-08 Max=3.22D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.35D-09 Max=4.12D-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 6 -0.000229833 0.004369295 -0.002860022 2 6 -0.000071693 0.000214098 -0.000796512 3 1 -0.000012335 0.000740349 -0.000679875 4 1 -0.000192929 -0.000089967 -0.000213968 5 7 -0.000466257 0.003307365 -0.000361683 6 1 -0.000106026 0.000169017 0.000142185 7 6 0.004084567 -0.002169692 0.002055447 8 1 0.000288010 -0.000376253 0.000210043 9 1 0.000410411 -0.000410434 0.000304733 10 1 0.000633701 0.000051942 0.000231395 11 6 -0.003289543 -0.004124426 0.001337664 12 1 0.000056130 -0.000473883 0.000385052 13 1 -0.000836512 -0.000532122 -0.000131429 14 1 -0.000267690 -0.000675288 0.000376971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369295 RMS 0.001534498 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 = 0.000000019 at pt 16 Maximum DWI gradient std dev = 0.004517840 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 8.05351 # 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 6 0 -0.875977 0.127018 0.370048 2 6 0 1.319158 -0.570086 -0.147727 3 1 0 -0.538729 0.851554 1.104703 4 1 0 1.999590 -1.369238 -0.394513 5 7 0 -0.011148 -0.756740 -0.153908 6 1 0 -0.383233 -1.581833 -0.623841 7 6 0 1.874067 0.781337 0.137557 8 1 0 1.926437 0.994443 1.214317 9 1 0 2.887802 0.882978 -0.269826 10 1 0 1.257326 1.571778 -0.322764 11 6 0 -2.245342 0.328855 -0.162670 12 1 0 -3.013901 0.151674 0.602405 13 1 0 -2.353363 1.374753 -0.495624 14 1 0 -2.483189 -0.305036 -1.024533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.360649 0.000000 3 H 1.085545 2.653561 0.000000 4 H 3.330499 1.078209 3.690885 0.000000 5 N 1.342940 1.343351 2.109278 2.115682 0.000000 6 H 2.037347 2.036774 2.988882 2.403254 1.019834 7 C 2.836358 1.488508 2.600363 2.218970 2.450443 8 H 3.052662 2.161412 2.471736 2.860188 2.948376 9 H 3.891908 2.141716 3.692078 2.424241 3.332571 10 H 2.668015 2.149894 2.404621 3.034086 2.656979 11 C 1.483134 3.676137 2.189058 4.577851 2.483992 12 H 2.150655 4.456348 2.620804 5.333115 3.227035 13 H 2.118702 4.170233 2.475415 5.146640 3.185279 14 H 2.171326 3.911123 3.106810 4.650242 2.659513 6 7 8 9 10 6 H 0.000000 7 C 3.355548 0.000000 8 H 3.917984 1.098894 0.000000 9 H 4.110996 1.097248 1.771815 0.000000 10 H 3.567540 1.103205 1.773032 1.770791 0.000000 11 C 2.707556 4.155046 4.443292 5.164079 3.720104 12 H 3.380701 4.950231 5.048925 6.010466 4.595217 13 H 3.555172 4.315579 4.624416 5.269027 3.620191 14 H 2.490096 4.638570 5.113306 5.552342 4.243391 11 12 13 14 11 C 0.000000 12 H 1.098825 0.000000 13 H 1.102918 1.771412 0.000000 14 H 1.095992 1.771205 1.765868 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): 12.6330687 2.8368452 2.4559890 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 116.3375303762 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000016 -0.000858 0.000383 Rot= 1.000000 0.000207 -0.000067 -0.000035 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) = 0.319134431544E-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=2.20D-02 Max=1.78D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.14D-03 Max=2.16D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.89D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.07D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.40D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.48D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.96D-07 Max=3.43D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.49D-08 Max=3.16D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.28D-09 Max=3.99D-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 6 -0.000255807 0.004224793 -0.002888911 2 6 -0.000072375 0.000220612 -0.000697640 3 1 -0.000017479 0.000713185 -0.000677005 4 1 -0.000185854 -0.000086702 -0.000190660 5 7 -0.000445284 0.003215186 -0.000420576 6 1 -0.000098607 0.000163434 0.000133991 7 6 0.003943105 -0.002112439 0.001994484 8 1 0.000271878 -0.000357638 0.000201712 9 1 0.000396089 -0.000404995 0.000299063 10 1 0.000618699 0.000045151 0.000218154 11 6 -0.003154240 -0.003992033 0.001379272 12 1 0.000068343 -0.000453118 0.000383953 13 1 -0.000809790 -0.000523972 -0.000112715 14 1 -0.000258677 -0.000651464 0.000376879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004224793 RMS 0.001491315 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 = 0.000000019 at pt 16 Maximum DWI gradient std dev = 0.004670451 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 8.21143 # 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 6 0 -0.876452 0.135660 0.363973 2 6 0 1.318988 -0.569636 -0.149094 3 1 0 -0.538791 0.869743 1.088672 4 1 0 1.995163 -1.371537 -0.399050 5 7 0 -0.011933 -0.751065 -0.154714 6 1 0 -0.385607 -1.577953 -0.620656 7 6 0 1.882179 0.776975 0.141686 8 1 0 1.933050 0.985782 1.219408 9 1 0 2.897756 0.873014 -0.262500 10 1 0 1.272321 1.573169 -0.317674 11 6 0 -2.251838 0.320590 -0.159758 12 1 0 -3.012615 0.140424 0.612426 13 1 0 -2.373384 1.363005 -0.498671 14 1 0 -2.489825 -0.321338 -1.015648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362337 0.000000 3 H 1.085394 2.656166 0.000000 4 H 3.331670 1.078303 3.695616 0.000000 5 N 1.342651 1.343242 2.109646 2.114976 0.000000 6 H 2.036392 2.035858 2.989395 2.399955 1.020038 7 C 2.840905 1.488321 2.601247 2.218393 2.451616 8 H 3.057413 2.160832 2.478014 2.860108 2.947509 9 H 3.896255 2.141637 3.692632 2.423083 3.333998 10 H 2.673630 2.149932 2.398488 3.033219 2.660437 11 C 1.483301 3.680138 2.189676 4.577945 2.483071 12 H 2.150568 4.454983 2.622694 5.327941 3.222941 13 H 2.119277 4.182214 2.475621 5.154789 3.188110 14 H 2.171445 3.914029 3.106988 4.647389 2.658161 6 7 8 9 10 6 H 0.000000 7 C 3.357038 0.000000 8 H 3.915959 1.098942 0.000000 9 H 4.112904 1.097262 1.771842 0.000000 10 H 3.573526 1.103116 1.773192 1.770678 0.000000 11 C 2.701798 4.170043 4.456217 5.180159 3.743473 12 H 3.372607 4.958408 5.053974 6.019524 4.612865 13 H 3.551812 4.343191 4.651824 5.299130 3.656240 14 H 2.482505 4.654045 5.125023 5.569536 4.269668 11 12 13 14 11 C 0.000000 12 H 1.098867 0.000000 13 H 1.102844 1.771400 0.000000 14 H 1.096019 1.771202 1.765740 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): 12.7457188 2.8241064 2.4471465 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 116.3056593288 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000011 -0.000859 0.000398 Rot= 1.000000 0.000216 -0.000068 -0.000035 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) = 0.313881527118E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=2.20D-02 Max=1.79D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.13D-03 Max=2.18D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.87D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.31D-04 Max=1.06D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.37D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.48D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.93D-07 Max=3.44D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 26 RMS=7.43D-08 Max=3.11D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.21D-09 Max=3.86D-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 6 -0.000277868 0.004081838 -0.002910084 2 6 -0.000073424 0.000225961 -0.000609620 3 1 -0.000022146 0.000686367 -0.000673494 4 1 -0.000178820 -0.000083291 -0.000169654 5 7 -0.000425098 0.003119100 -0.000470967 6 1 -0.000091723 0.000157536 0.000126798 7 6 0.003797601 -0.002053939 0.001935830 8 1 0.000255296 -0.000339701 0.000193827 9 1 0.000381435 -0.000398632 0.000293929 10 1 0.000602979 0.000038690 0.000205558 11 6 -0.003016608 -0.003858469 0.001414926 12 1 0.000080120 -0.000432430 0.000381686 13 1 -0.000782676 -0.000515265 -0.000094801 14 1 -0.000249069 -0.000627764 0.000376065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081838 RMS 0.001447710 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 = 0.000000020 at pt 16 Maximum DWI gradient std dev = 0.004837794 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 8.36936 # 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 6 0 -0.876983 0.144261 0.357675 2 6 0 1.318810 -0.569161 -0.150324 3 1 0 -0.538960 0.887828 1.072250 4 1 0 1.990773 -1.373810 -0.403212 5 7 0 -0.012705 -0.745397 -0.155632 6 1 0 -0.387881 -1.574110 -0.617546 7 6 0 1.890223 0.772606 0.145817 8 1 0 1.939433 0.977304 1.224452 9 1 0 2.907646 0.862919 -0.255076 10 1 0 1.287365 1.574444 -0.312745 11 6 0 -2.258235 0.312360 -0.156687 12 1 0 -3.011005 0.129350 0.622704 13 1 0 -2.393334 1.351128 -0.501374 14 1 0 -2.496416 -0.337539 -1.006519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364009 0.000000 3 H 1.085250 2.658723 0.000000 4 H 3.332794 1.078401 3.700209 0.000000 5 N 1.342368 1.343138 2.109990 2.114267 0.000000 6 H 2.035455 2.034948 2.989878 2.396676 1.020239 7 C 2.845545 1.488137 2.602399 2.217802 2.452823 8 H 3.062264 2.160263 2.484673 2.860012 2.946722 9 H 3.900685 2.141548 3.693441 2.421891 3.335419 10 H 2.679419 2.149980 2.392721 3.032354 2.663931 11 C 1.483470 3.684069 2.190287 4.577992 2.482187 12 H 2.150468 4.453401 2.624574 5.322573 3.218818 13 H 2.119862 4.194134 2.475812 5.162879 3.190979 14 H 2.171572 3.916971 3.107159 4.644642 2.656911 6 7 8 9 10 6 H 0.000000 7 C 3.358506 0.000000 8 H 3.913958 1.098989 0.000000 9 H 4.114729 1.097279 1.771871 0.000000 10 H 3.579490 1.103023 1.773343 1.770566 0.000000 11 C 2.696179 4.184858 4.468793 5.196067 3.766761 12 H 3.364636 4.966209 5.058454 6.028188 4.630264 13 H 3.548570 4.370630 4.678792 5.329109 3.692289 14 H 2.475141 4.669358 5.136419 5.586560 4.295812 11 12 13 14 11 C 0.000000 12 H 1.098911 0.000000 13 H 1.102769 1.771386 0.000000 14 H 1.096045 1.771202 1.765614 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): 12.8590475 2.8115914 2.4383850 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 116.2738456254 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000006 -0.000860 0.000414 Rot= 1.000000 0.000224 -0.000070 -0.000034 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) = 0.308785178473E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=2.20D-02 Max=1.79D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.13D-03 Max=2.20D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.84D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.06D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.35D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.47D-06 Max=2.36D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.92D-07 Max=3.46D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 25 RMS=7.38D-08 Max=3.05D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.14D-09 Max=3.72D-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 6 -0.000296324 0.003939930 -0.002923552 2 6 -0.000074792 0.000230228 -0.000531505 3 1 -0.000026381 0.000659778 -0.000669266 4 1 -0.000171826 -0.000079748 -0.000150753 5 7 -0.000405642 0.003019446 -0.000513483 6 1 -0.000085329 0.000151383 0.000120486 7 6 0.003648583 -0.001994144 0.001879035 8 1 0.000238349 -0.000322358 0.000186313 9 1 0.000366492 -0.000391420 0.000289248 10 1 0.000586606 0.000032547 0.000193539 11 6 -0.002877049 -0.003723687 0.001444783 12 1 0.000091421 -0.000411814 0.000378293 13 1 -0.000755164 -0.000505991 -0.000077674 14 1 -0.000238945 -0.000604149 0.000374536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003939930 RMS 0.001403625 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 = 0.000000020 at pt 16 Maximum DWI gradient std dev = 0.005021457 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 8.52729 # 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 6 0 -0.877566 0.152822 0.351155 2 6 0 1.318623 -0.568664 -0.151429 3 1 0 -0.539232 0.905814 1.055427 4 1 0 1.986421 -1.376053 -0.407030 5 7 0 -0.013465 -0.739741 -0.156653 6 1 0 -0.390063 -1.570313 -0.614496 7 6 0 1.898188 0.768232 0.149956 8 1 0 1.945565 0.969004 1.229458 9 1 0 2.917464 0.852703 -0.247538 10 1 0 1.302450 1.575605 -0.307970 11 6 0 -2.264523 0.304168 -0.153459 12 1 0 -3.009063 0.118458 0.633230 13 1 0 -2.413205 1.339124 -0.503732 14 1 0 -2.502948 -0.353639 -0.997149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365666 0.000000 3 H 1.085111 2.661242 0.000000 4 H 3.333875 1.078501 3.704675 0.000000 5 N 1.342092 1.343038 2.110313 2.113557 0.000000 6 H 2.034536 2.034045 2.990334 2.393419 1.020439 7 C 2.850266 1.487958 2.603808 2.217201 2.454060 8 H 3.067187 2.159706 2.491685 2.859906 2.946000 9 H 3.905191 2.141451 3.694493 2.420668 3.336837 10 H 2.685372 2.150036 2.387312 3.031487 2.667462 11 C 1.483641 3.687922 2.190893 4.577987 2.481334 12 H 2.150355 4.451594 2.626451 5.317007 3.214659 13 H 2.120455 4.205985 2.475986 5.170903 3.193884 14 H 2.171703 3.919934 3.107326 4.641983 2.655755 6 7 8 9 10 6 H 0.000000 7 C 3.359951 0.000000 8 H 3.911964 1.099036 0.000000 9 H 4.116479 1.097297 1.771901 0.000000 10 H 3.585437 1.102928 1.773484 1.770454 0.000000 11 C 2.690693 4.199473 4.480994 5.211787 3.789950 12 H 3.356774 4.973617 5.062337 6.036438 4.647395 13 H 3.545447 4.397878 4.705296 5.358943 3.728315 14 H 2.467995 4.684489 5.147469 5.603396 4.321806 11 12 13 14 11 C 0.000000 12 H 1.098958 0.000000 13 H 1.102693 1.771370 0.000000 14 H 1.096070 1.771204 1.765492 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): 12.9729050 2.7993123 2.4297207 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 116.2421551822 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000001 -0.000860 0.000430 Rot= 1.000000 0.000233 -0.000071 -0.000034 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) = 0.303846635819E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=2.20D-02 Max=1.80D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.12D-03 Max=2.22D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.82D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.05D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.33D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.46D-06 Max=2.35D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.91D-07 Max=3.47D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.32D-08 Max=3.00D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.07D-09 Max=3.59D-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 6 -0.000311462 0.003798588 -0.002929311 2 6 -0.000076410 0.000233477 -0.000462392 3 1 -0.000030222 0.000633316 -0.000664248 4 1 -0.000164870 -0.000076091 -0.000133770 5 7 -0.000386848 0.002916544 -0.000548737 6 1 -0.000079383 0.000145028 0.000114941 7 6 0.003496551 -0.001932999 0.001823677 8 1 0.000221118 -0.000305531 0.000179098 9 1 0.000351300 -0.000383425 0.000284938 10 1 0.000569638 0.000026712 0.000182031 11 6 -0.002735976 -0.003587631 0.001468986 12 1 0.000102204 -0.000391266 0.000373813 13 1 -0.000727254 -0.000496138 -0.000061325 14 1 -0.000228386 -0.000580584 0.000372297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798588 RMS 0.001359007 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 = 0.000000020 at pt 16 Maximum DWI gradient std dev = 0.005223212 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 8.68522 # 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 6 0 -0.878198 0.161344 0.344414 2 6 0 1.318426 -0.568144 -0.152422 3 1 0 -0.539602 0.923705 1.038195 4 1 0 1.982106 -1.378263 -0.410533 5 7 0 -0.014213 -0.734105 -0.157772 6 1 0 -0.392159 -1.566570 -0.611488 7 6 0 1.906064 0.763854 0.154108 8 1 0 1.951425 0.960880 1.234433 9 1 0 2.927202 0.842375 -0.239866 10 1 0 1.317566 1.576653 -0.303346 11 6 0 -2.270695 0.296017 -0.150075 12 1 0 -3.006782 0.107757 0.643995 13 1 0 -2.432986 1.326998 -0.505743 14 1 0 -2.509409 -0.369637 -0.987538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367309 0.000000 3 H 1.084976 2.663728 0.000000 4 H 3.334917 1.078604 3.709027 0.000000 5 N 1.341823 1.342943 2.110617 2.112846 0.000000 6 H 2.033634 2.033150 2.990763 2.390184 1.020637 7 C 2.855056 1.487783 2.605464 2.216589 2.455323 8 H 3.072158 2.159159 2.499021 2.859798 2.945325 9 H 3.909764 2.141348 3.695779 2.419414 3.338255 10 H 2.691481 2.150100 2.382257 3.030615 2.671035 11 C 1.483815 3.691689 2.191498 4.577922 2.480509 12 H 2.150231 4.449555 2.628335 5.311242 3.210457 13 H 2.121057 4.217758 2.476144 5.178855 3.196825 14 H 2.171840 3.922900 3.107486 4.639394 2.654685 6 7 8 9 10 6 H 0.000000 7 C 3.361375 0.000000 8 H 3.909963 1.099081 0.000000 9 H 4.118165 1.097317 1.771932 0.000000 10 H 3.591373 1.102830 1.773617 1.770345 0.000000 11 C 2.685335 4.213872 4.492795 5.227304 3.813023 12 H 3.349008 4.980613 5.065595 6.044257 4.664236 13 H 3.542441 4.424916 4.731312 5.388614 3.764297 14 H 2.461058 4.699422 5.158146 5.620030 4.347632 11 12 13 14 11 C 0.000000 12 H 1.099005 0.000000 13 H 1.102616 1.771353 0.000000 14 H 1.096094 1.771209 1.765372 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): 13.0871344 2.7872801 2.4211688 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 116.2106501262 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000004 -0.000860 0.000445 Rot= 1.000000 0.000241 -0.000072 -0.000033 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) = 0.299067374794E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=2.20D-02 Max=1.80D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.11D-03 Max=2.24D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.80D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.04D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.30D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.46D-06 Max=2.35D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.90D-07 Max=3.48D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.27D-08 Max=2.97D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=9.01D-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 6 -0.000323533 0.003657371 -0.002927355 2 6 -0.000078187 0.000235743 -0.000401441 3 1 -0.000033705 0.000606882 -0.000658363 4 1 -0.000157947 -0.000072333 -0.000118525 5 7 -0.000368669 0.002810684 -0.000577293 6 1 -0.000073839 0.000138523 0.000110048 7 6 0.003341982 -0.001870444 0.001769363 8 1 0.000203683 -0.000289141 0.000172120 9 1 0.000335900 -0.000374708 0.000280926 10 1 0.000552124 0.000021173 0.000170975 11 6 -0.002593813 -0.003450243 0.001487661 12 1 0.000112426 -0.000370782 0.000368283 13 1 -0.000698950 -0.000485689 -0.000045749 14 1 -0.000217472 -0.000557036 0.000369351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657371 RMS 0.001313820 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 = 0.000000021 at pt 16 Maximum DWI gradient std dev = 0.005444941 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 8.84315 # 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 6 0 -0.878874 0.169827 0.337451 2 6 0 1.318217 -0.567601 -0.153313 3 1 0 -0.540068 0.941502 1.020547 4 1 0 1.977831 -1.380435 -0.413746 5 7 0 -0.014949 -0.728491 -0.158982 6 1 0 -0.394175 -1.562886 -0.608508 7 6 0 1.913843 0.759475 0.158277 8 1 0 1.956990 0.952928 1.239384 9 1 0 2.936854 0.831945 -0.232039 10 1 0 1.332707 1.577589 -0.298870 11 6 0 -2.276744 0.287910 -0.146537 12 1 0 -3.004153 0.097252 0.654991 13 1 0 -2.452667 1.314755 -0.507407 14 1 0 -2.515789 -0.385533 -0.977685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.368937 0.000000 3 H 1.084846 2.666188 0.000000 4 H 3.335922 1.078710 3.713273 0.000000 5 N 1.341562 1.342852 2.110904 2.112134 0.000000 6 H 2.032749 2.032260 2.991164 2.386972 1.020833 7 C 2.859906 1.487612 2.607359 2.215969 2.456611 8 H 3.077151 2.158621 2.506655 2.859695 2.944681 9 H 3.914396 2.141241 3.697290 2.418133 3.339676 10 H 2.697738 2.150172 2.377552 3.029734 2.674650 11 C 1.483990 3.695361 2.192102 4.577793 2.479706 12 H 2.150095 4.447277 2.630229 5.305273 3.206204 13 H 2.121667 4.229447 2.476287 5.186727 3.199801 14 H 2.171980 3.925855 3.107640 4.636861 2.653694 6 7 8 9 10 6 H 0.000000 7 C 3.362777 0.000000 8 H 3.907942 1.099127 0.000000 9 H 4.119793 1.097337 1.771964 0.000000 10 H 3.597302 1.102730 1.773741 1.770237 0.000000 11 C 2.680099 4.228038 4.504168 5.242603 3.835963 12 H 3.341328 4.987179 5.068199 6.051625 4.680770 13 H 3.539553 4.451728 4.756814 5.418106 3.800214 14 H 2.454322 4.714137 5.168426 5.636448 4.373278 11 12 13 14 11 C 0.000000 12 H 1.099055 0.000000 13 H 1.102537 1.771333 0.000000 14 H 1.096118 1.771218 1.765255 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): 13.2015708 2.7755045 2.4127439 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 116.1793889052 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000008 -0.000860 0.000461 Rot= 1.000000 0.000249 -0.000073 -0.000033 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) = 0.294449060995E-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=2.20D-02 Max=1.81D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.10D-03 Max=2.26D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.77D-04 Max=7.66D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.30D-04 Max=1.03D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.27D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.45D-06 Max=2.34D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.90D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 24 RMS=7.21D-08 Max=2.97D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.95D-09 Max=3.40D-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 6 -0.000332785 0.003515885 -0.002917635 2 6 -0.000080031 0.000237063 -0.000347830 3 1 -0.000036853 0.000580395 -0.000651532 4 1 -0.000151047 -0.000068500 -0.000104858 5 7 -0.000351011 0.002702136 -0.000599745 6 1 -0.000068664 0.000131906 0.000105703 7 6 0.003185334 -0.001806433 0.001715728 8 1 0.000186114 -0.000273122 0.000165311 9 1 0.000320308 -0.000365317 0.000277142 10 1 0.000534122 0.000015924 0.000160310 11 6 -0.002450988 -0.003311472 0.001500913 12 1 0.000122041 -0.000350360 0.000361736 13 1 -0.000670258 -0.000474628 -0.000030943 14 1 -0.000206281 -0.000533476 0.000365699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515885 RMS 0.001268032 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 = 0.000000021 at pt 16 Maximum DWI gradient std dev = 0.005689169 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 9.00108 # 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 6 0 -0.879593 0.178270 0.330269 2 6 0 1.317997 -0.567038 -0.154113 3 1 0 -0.540625 0.959204 1.002474 4 1 0 1.973596 -1.382567 -0.416695 5 7 0 -0.015675 -0.722906 -0.160279 6 1 0 -0.396116 -1.559269 -0.605543 7 6 0 1.921517 0.755094 0.162466 8 1 0 1.962240 0.945149 1.244316 9 1 0 2.946412 0.821418 -0.224040 10 1 0 1.347866 1.578416 -0.294541 11 6 0 -2.282661 0.279851 -0.142844 12 1 0 -3.001169 0.086952 0.666211 13 1 0 -2.472240 1.302400 -0.508722 14 1 0 -2.522076 -0.401325 -0.967590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370551 0.000000 3 H 1.084720 2.668629 0.000000 4 H 3.336893 1.078818 3.717423 0.000000 5 N 1.341309 1.342764 2.111175 2.111422 0.000000 6 H 2.031880 2.031377 2.991539 2.383783 1.021028 7 C 2.864804 1.487445 2.609486 2.215341 2.457919 8 H 3.082143 2.158092 2.514562 2.859606 2.944053 9 H 3.919083 2.141130 3.699020 2.416824 3.341103 10 H 2.704139 2.150251 2.373198 3.028841 2.678312 11 C 1.484168 3.698930 2.192707 4.577592 2.478921 12 H 2.149949 4.444752 2.632142 5.299099 3.201894 13 H 2.122285 4.241042 2.476415 5.194513 3.202809 14 H 2.172124 3.928787 3.107787 4.634371 2.652775 6 7 8 9 10 6 H 0.000000 7 C 3.364155 0.000000 8 H 3.905885 1.099172 0.000000 9 H 4.121372 1.097358 1.771997 0.000000 10 H 3.603229 1.102628 1.773856 1.770131 0.000000 11 C 2.674978 4.241955 4.515089 5.257670 3.858757 12 H 3.333722 4.993297 5.070122 6.058523 4.696979 13 H 3.536780 4.478296 4.781776 5.447401 3.836048 14 H 2.447779 4.728621 5.178284 5.652640 4.398730 11 12 13 14 11 C 0.000000 12 H 1.099106 0.000000 13 H 1.102457 1.771312 0.000000 14 H 1.096142 1.771229 1.765140 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): 13.3160403 2.7639945 2.4044597 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 116.1484265318 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000012 -0.000859 0.000477 Rot= 1.000000 0.000258 -0.000074 -0.000032 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) = 0.289993519292E-01 A.U. after 12 cycles NFock= 11 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=2.20D-02 Max=1.81D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.09D-03 Max=2.28D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.75D-04 Max=7.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.29D-04 Max=1.02D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.24D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.44D-06 Max=2.32D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.89D-07 Max=3.51D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=7.16D-08 Max=2.97D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.88D-09 Max=3.38D-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 6 -0.000339423 0.003373762 -0.002900107 2 6 -0.000081839 0.000237444 -0.000300827 3 1 -0.000039691 0.000553780 -0.000643676 4 1 -0.000144163 -0.000064609 -0.000092611 5 7 -0.000333822 0.002591152 -0.000616604 6 1 -0.000063816 0.000125224 0.000101800 7 6 0.003027036 -0.001740910 0.001662437 8 1 0.000168485 -0.000257406 0.000158617 9 1 0.000304560 -0.000355301 0.000273520 10 1 0.000515677 0.000010951 0.000149982 11 6 -0.002307929 -0.003171274 0.001508829 12 1 0.000131004 -0.000329999 0.000354206 13 1 -0.000641190 -0.000462936 -0.000016909 14 1 -0.000194889 -0.000509878 0.000361343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373762 RMS 0.001221621 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 = 0.000000021 at pt 16 Maximum DWI gradient std dev = 0.005958521 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 9.15901 # 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 6 0 -0.880351 0.186673 0.322866 2 6 0 1.317763 -0.566453 -0.154830 3 1 0 -0.541271 0.976810 0.983968 4 1 0 1.969402 -1.384655 -0.419401 5 7 0 -0.016391 -0.717355 -0.161657 6 1 0 -0.397986 -1.555724 -0.602580 7 6 0 1.929077 0.750716 0.166681 8 1 0 1.967152 0.937543 1.249235 9 1 0 2.955872 0.810802 -0.215846 10 1 0 1.363038 1.579133 -0.290359 11 6 0 -2.288440 0.271844 -0.138998 12 1 0 -2.997821 0.076866 0.677649 13 1 0 -2.491692 1.289936 -0.509685 14 1 0 -2.528264 -0.417011 -0.957253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.372150 0.000000 3 H 1.084596 2.671054 0.000000 4 H 3.337832 1.078928 3.721484 0.000000 5 N 1.341065 1.342678 2.111433 2.110710 0.000000 6 H 2.031028 2.030501 2.991889 2.380619 1.021221 7 C 2.869743 1.487282 2.611838 2.214707 2.459245 8 H 3.087109 2.157570 2.522716 2.859538 2.943424 9 H 3.923818 2.141017 3.700962 2.415489 3.342536 10 H 2.710680 2.150338 2.369198 3.027931 2.682022 11 C 1.484347 3.702390 2.193315 4.577317 2.478151 12 H 2.149792 4.441975 2.634078 5.292718 3.197521 13 H 2.122911 4.252534 2.476528 5.202206 3.205847 14 H 2.172270 3.931683 3.107928 4.631913 2.651920 6 7 8 9 10 6 H 0.000000 7 C 3.365509 0.000000 8 H 3.903778 1.099217 0.000000 9 H 4.122908 1.097380 1.772030 0.000000 10 H 3.609158 1.102525 1.773962 1.770029 0.000000 11 C 2.669968 4.255609 4.525529 5.272493 3.881393 12 H 3.326180 4.998948 5.071334 6.064936 4.712848 13 H 3.534122 4.504601 4.806170 5.476483 3.871781 14 H 2.441422 4.742858 5.187694 5.668593 4.423976 11 12 13 14 11 C 0.000000 12 H 1.099158 0.000000 13 H 1.102376 1.771290 0.000000 14 H 1.096165 1.771243 1.765027 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): 13.4303590 2.7527580 2.3963294 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 116.1178149873 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000017 -0.000858 0.000492 Rot= 1.000000 0.000266 -0.000074 -0.000032 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) = 0.285702707572E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=2.20D-02 Max=1.82D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.08D-03 Max=2.30D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.73D-04 Max=7.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.29D-04 Max=1.01D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.21D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.43D-06 Max=2.31D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.88D-07 Max=3.52D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=7.11D-08 Max=2.98D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.83D-09 Max=3.35D-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 6 -0.000343627 0.003230686 -0.002874688 2 6 -0.000083499 0.000236890 -0.000259737 3 1 -0.000042238 0.000526975 -0.000634716 4 1 -0.000137284 -0.000060678 -0.000081644 5 7 -0.000317031 0.002477972 -0.000628387 6 1 -0.000059263 0.000118512 0.000098246 7 6 0.002867498 -0.001673828 0.001609176 8 1 0.000150862 -0.000241935 0.000151985 9 1 0.000288679 -0.000344702 0.000269996 10 1 0.000496834 0.000006245 0.000139944 11 6 -0.002165062 -0.003029615 0.001511474 12 1 0.000139260 -0.000309703 0.000345719 13 1 -0.000611760 -0.000450596 -0.000003655 14 1 -0.000183370 -0.000486223 0.000356285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230686 RMS 0.001174568 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 = 0.000000022 at pt 16 Maximum DWI gradient std dev = 0.006256333 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 9.31694 # 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 6 0 -0.881145 0.195034 0.315242 2 6 0 1.317516 -0.565847 -0.155475 3 1 0 -0.542004 0.994317 0.965023 4 1 0 1.965251 -1.386696 -0.421886 5 7 0 -0.017097 -0.711841 -0.163112 6 1 0 -0.399791 -1.552257 -0.599610 7 6 0 1.936515 0.746340 0.170924 8 1 0 1.971702 0.930115 1.254144 9 1 0 2.965226 0.800101 -0.207436 10 1 0 1.378220 1.579741 -0.286327 11 6 0 -2.294073 0.263892 -0.134997 12 1 0 -2.994101 0.067003 0.689299 13 1 0 -2.511015 1.277370 -0.510294 14 1 0 -2.534343 -0.432589 -0.946670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.373736 0.000000 3 H 1.084475 2.673470 0.000000 4 H 3.338742 1.079041 3.725462 0.000000 5 N 1.340829 1.342596 2.111680 2.110000 0.000000 6 H 2.030193 2.029631 2.992213 2.377482 1.021413 7 C 2.874713 1.487122 2.614411 2.214068 2.460584 8 H 3.092024 2.157055 2.531092 2.859499 2.942780 9 H 3.928596 2.140903 3.703113 2.414130 3.343977 10 H 2.717357 2.150432 2.365557 3.027001 2.685785 11 C 1.484528 3.705733 2.193927 4.576963 2.477390 12 H 2.149626 4.438939 2.636041 5.286127 3.193079 13 H 2.123544 4.263917 2.476628 5.209801 3.208912 14 H 2.172418 3.934534 3.108062 4.629478 2.651126 6 7 8 9 10 6 H 0.000000 7 C 3.366838 0.000000 8 H 3.901609 1.099262 0.000000 9 H 4.124406 1.097403 1.772065 0.000000 10 H 3.615091 1.102420 1.774060 1.769930 0.000000 11 C 2.665064 4.268984 4.535461 5.287059 3.903857 12 H 3.318694 5.004117 5.071805 6.070844 4.728362 13 H 3.531577 4.530626 4.829966 5.505336 3.907395 14 H 2.435245 4.756834 5.196632 5.684299 4.449008 11 12 13 14 11 C 0.000000 12 H 1.099212 0.000000 13 H 1.102293 1.771266 0.000000 14 H 1.096188 1.771261 1.764916 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): 13.5443320 2.7418026 2.3883654 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 116.0876032834 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000021 -0.000856 0.000508 Rot= 1.000000 0.000275 -0.000075 -0.000031 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) = 0.281578693939E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=2.20D-02 Max=1.82D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.08D-03 Max=2.32D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.71D-04 Max=7.65D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.28D-04 Max=1.00D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.15D-05 Max=1.21D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.42D-06 Max=2.28D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.88D-07 Max=3.53D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=7.05D-08 Max=2.98D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.77D-09 Max=3.33D-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 6 -0.000345573 0.003086385 -0.002841280 2 6 -0.000084907 0.000235393 -0.000223932 3 1 -0.000044498 0.000499929 -0.000624570 4 1 -0.000130401 -0.000056726 -0.000071826 5 7 -0.000300579 0.002362821 -0.000635551 6 1 -0.000054974 0.000111805 0.000094946 7 6 0.002707120 -0.001605145 0.001555662 8 1 0.000133310 -0.000226656 0.000145365 9 1 0.000272687 -0.000333556 0.000266514 10 1 0.000477633 0.000001794 0.000130151 11 6 -0.002022818 -0.002886482 0.001508887 12 1 0.000146778 -0.000289477 0.000336302 13 1 -0.000581987 -0.000437591 0.000008808 14 1 -0.000171791 -0.000462494 0.000350523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086385 RMS 0.001126862 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 = 0.000000022 at pt 16 Maximum DWI gradient std dev = 0.006586774 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 9.47486 # 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 6 0 -0.881972 0.203350 0.307398 2 6 0 1.317254 -0.565221 -0.156054 3 1 0 -0.542820 1.011719 0.945632 4 1 0 1.961145 -1.388688 -0.424167 5 7 0 -0.017793 -0.706369 -0.164643 6 1 0 -0.401533 -1.548871 -0.596623 7 6 0 1.943824 0.741971 0.175199 8 1 0 1.975864 0.922870 1.259048 9 1 0 2.974471 0.789321 -0.198788 10 1 0 1.393408 1.580242 -0.282449 11 6 0 -2.299554 0.255999 -0.130842 12 1 0 -2.990001 0.057375 0.701156 13 1 0 -2.530196 1.264709 -0.510545 14 1 0 -2.540308 -0.448056 -0.935840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.375307 0.000000 3 H 1.084355 2.675879 0.000000 4 H 3.339624 1.079156 3.729362 0.000000 5 N 1.340603 1.342516 2.111916 2.109291 0.000000 6 H 2.029373 2.028768 2.992513 2.374373 1.021603 7 C 2.879707 1.486967 2.617199 2.213425 2.461935 8 H 3.096866 2.156547 2.539665 2.859498 2.942105 9 H 3.933413 2.140789 3.705468 2.412747 3.345429 10 H 2.724171 2.150532 2.362283 3.026046 2.689602 11 C 1.484710 3.708954 2.194543 4.576526 2.476636 12 H 2.149451 4.435637 2.638035 5.279327 3.188562 13 H 2.124183 4.275182 2.476715 5.217290 3.212003 14 H 2.172567 3.937332 3.108188 4.627059 2.650387 6 7 8 9 10 6 H 0.000000 7 C 3.368140 0.000000 8 H 3.899363 1.099308 0.000000 9 H 4.125872 1.097425 1.772099 0.000000 10 H 3.621032 1.102315 1.774149 1.769835 0.000000 11 C 2.660262 4.282066 4.544855 5.301357 3.926140 12 H 3.311257 5.008785 5.071502 6.076229 4.743509 13 H 3.529143 4.556352 4.853132 5.533944 3.942874 14 H 2.429243 4.770536 5.205073 5.699748 4.473817 11 12 13 14 11 C 0.000000 12 H 1.099267 0.000000 13 H 1.102210 1.771241 0.000000 14 H 1.096211 1.771282 1.764807 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): 13.6577521 2.7311351 2.3805798 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 116.0578383228 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000024 -0.000854 0.000524 Rot= 1.000000 0.000284 -0.000075 -0.000031 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) = 0.277623636422E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=2.20D-02 Max=1.83D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.07D-03 Max=2.34D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.69D-04 Max=7.64D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.28D-04 Max=9.87D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.15D-05 Max=1.22D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.40D-06 Max=2.26D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.87D-07 Max=3.55D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=7.03D-08 Max=2.99D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.71D-09 Max=3.30D-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 6 -0.000345396 0.002940638 -0.002799754 2 6 -0.000085958 0.000232947 -0.000192832 3 1 -0.000046483 0.000472602 -0.000613156 4 1 -0.000123506 -0.000052772 -0.000063040 5 7 -0.000284401 0.002245915 -0.000638537 6 1 -0.000050919 0.000105135 0.000091814 7 6 0.002546281 -0.001534834 0.001501627 8 1 0.000115892 -0.000211523 0.000138711 9 1 0.000256600 -0.000321897 0.000263021 10 1 0.000458118 -0.000002413 0.000120562 11 6 -0.001881615 -0.002741884 0.001501088 12 1 0.000153500 -0.000269330 0.000325976 13 1 -0.000551894 -0.000423906 0.000020462 14 1 -0.000160217 -0.000438678 0.000344058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940638 RMS 0.001078494 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 = 0.000000023 at pt 12 Maximum DWI gradient std dev = 0.006954494 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 9.63279 # 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 6 0 -0.882831 0.211617 0.299331 2 6 0 1.316978 -0.564576 -0.156575 3 1 0 -0.543719 1.029008 0.925787 4 1 0 1.957086 -1.390627 -0.426263 5 7 0 -0.018480 -0.700945 -0.166246 6 1 0 -0.403216 -1.545573 -0.593612 7 6 0 1.950993 0.737610 0.179511 8 1 0 1.979613 0.915814 1.263948 9 1 0 2.983600 0.778464 -0.189877 10 1 0 1.408602 1.580634 -0.278730 11 6 0 -2.304876 0.248171 -0.126530 12 1 0 -2.985512 0.047993 0.713217 13 1 0 -2.549223 1.251960 -0.510434 14 1 0 -2.546155 -0.463409 -0.924757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.376864 0.000000 3 H 1.084238 2.678285 0.000000 4 H 3.340479 1.079273 3.733189 0.000000 5 N 1.340386 1.342437 2.112144 2.108585 0.000000 6 H 2.028569 2.027911 2.992788 2.371295 1.021792 7 C 2.884716 1.486815 2.620197 2.212779 2.463294 8 H 3.101606 2.156044 2.548405 2.859544 2.941384 9 H 3.938264 2.140676 3.708026 2.411340 3.346893 10 H 2.731121 2.150638 2.359387 3.025061 2.693477 11 C 1.484893 3.712047 2.195166 4.576005 2.475885 12 H 2.149266 4.432065 2.640063 5.272316 3.183967 13 H 2.124829 4.286319 2.476790 5.224670 3.215115 14 H 2.172717 3.940068 3.108307 4.624652 2.649698 6 7 8 9 10 6 H 0.000000 7 C 3.369413 0.000000 8 H 3.897028 1.099354 0.000000 9 H 4.127308 1.097448 1.772134 0.000000 10 H 3.626983 1.102208 1.774231 1.769743 0.000000 11 C 2.655559 4.294839 4.553683 5.315374 3.948233 12 H 3.303862 5.012933 5.070393 6.081074 4.758275 13 H 3.526819 4.581760 4.875631 5.562291 3.978202 14 H 2.423411 4.783952 5.212990 5.714935 4.498396 11 12 13 14 11 C 0.000000 12 H 1.099323 0.000000 13 H 1.102125 1.771216 0.000000 14 H 1.096234 1.771306 1.764699 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): 13.7703989 2.7207623 2.3729842 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 116.0285650955 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000028 -0.000851 0.000541 Rot= 1.000000 0.000293 -0.000076 -0.000030 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) = 0.273839764528E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=2.20D-02 Max=1.83D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.06D-03 Max=2.36D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.67D-04 Max=7.64D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.27D-04 Max=9.75D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.15D-05 Max=1.22D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.39D-06 Max=2.23D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.87D-07 Max=3.56D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=7.01D-08 Max=3.00D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.66D-09 Max=3.29D-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 6 -0.000343214 0.002793276 -0.002749968 2 6 -0.000086561 0.000229537 -0.000165920 3 1 -0.000048197 0.000444966 -0.000600391 4 1 -0.000116592 -0.000048834 -0.000055181 5 7 -0.000268440 0.002127463 -0.000637733 6 1 -0.000047072 0.000098530 0.000088768 7 6 0.002385356 -0.001462875 0.001446831 8 1 0.000098669 -0.000196497 0.000131976 9 1 0.000240432 -0.000309754 0.000259466 10 1 0.000438327 -0.000006389 0.000111143 11 6 -0.001741874 -0.002595851 0.001488077 12 1 0.000159377 -0.000249274 0.000314759 13 1 -0.000521505 -0.000409529 0.000031285 14 1 -0.000148708 -0.000414770 0.000336887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793276 RMS 0.001029461 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 = 0.000000023 at pt 12 Maximum DWI gradient std dev = 0.007365293 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 9.79072 # 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 6 0 -0.883717 0.219832 0.291042 2 6 0 1.316687 -0.563912 -0.157045 3 1 0 -0.544697 1.046176 0.905484 4 1 0 1.953078 -1.392510 -0.428188 5 7 0 -0.019157 -0.695573 -0.167921 6 1 0 -0.404843 -1.542365 -0.590571 7 6 0 1.958016 0.733261 0.183861 8 1 0 1.982919 0.908960 1.268846 9 1 0 2.992608 0.767533 -0.180675 10 1 0 1.423800 1.580919 -0.275179 11 6 0 -2.310033 0.240413 -0.122061 12 1 0 -2.980627 0.038872 0.725477 13 1 0 -2.568085 1.239130 -0.509958 14 1 0 -2.551879 -0.478644 -0.913417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.378406 0.000000 3 H 1.084122 2.680691 0.000000 4 H 3.341308 1.079392 3.736944 0.000000 5 N 1.340178 1.342361 2.112364 2.107882 0.000000 6 H 2.027781 2.027062 2.993039 2.368251 1.021980 7 C 2.889731 1.486667 2.623400 2.212133 2.464657 8 H 3.106220 2.155546 2.557284 2.859647 2.940601 9 H 3.943145 2.140564 3.710783 2.409912 3.348369 10 H 2.738211 2.150750 2.356883 3.024041 2.697415 11 C 1.485078 3.715005 2.195795 4.575398 2.475134 12 H 2.149072 4.428217 2.642124 5.265096 3.179289 13 H 2.125480 4.297321 2.476855 5.231933 3.218245 14 H 2.172868 3.942737 3.108418 4.622254 2.649058 6 7 8 9 10 6 H 0.000000 7 C 3.370656 0.000000 8 H 3.894590 1.099400 0.000000 9 H 4.128719 1.097470 1.772169 0.000000 10 H 3.632947 1.102102 1.774304 1.769657 0.000000 11 C 2.650952 4.307289 4.561909 5.329099 3.970127 12 H 3.296507 5.016545 5.068440 6.085359 4.772651 13 H 3.524603 4.606830 4.897427 5.590361 4.013364 14 H 2.417746 4.797072 5.220356 5.729853 4.522740 11 12 13 14 11 C 0.000000 12 H 1.099380 0.000000 13 H 1.102039 1.771189 0.000000 14 H 1.096256 1.771334 1.764593 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): 13.8820369 2.7106907 2.3655899 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 115.9998273385 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000031 -0.000847 0.000557 Rot= 1.000000 0.000302 -0.000076 -0.000030 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) = 0.270229361580E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=2.20D-02 Max=1.84D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.05D-03 Max=2.38D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.65D-04 Max=7.64D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.26D-04 Max=9.61D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.15D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.38D-06 Max=2.20D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.86D-07 Max=3.57D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.99D-08 Max=3.01D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.60D-09 Max=3.29D-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 6 -0.000339133 0.002644186 -0.002691745 2 6 -0.000086623 0.000225150 -0.000142730 3 1 -0.000049638 0.000417006 -0.000586193 4 1 -0.000109653 -0.000044928 -0.000048155 5 7 -0.000252641 0.002007673 -0.000633501 6 1 -0.000043410 0.000092016 0.000085734 7 6 0.002224716 -0.001389265 0.001391048 8 1 0.000081701 -0.000181545 0.000125115 9 1 0.000224193 -0.000297154 0.000255807 10 1 0.000418303 -0.000010146 0.000101866 11 6 -0.001604002 -0.002448448 0.001469830 12 1 0.000164356 -0.000229327 0.000302669 13 1 -0.000490852 -0.000394451 0.000041248 14 1 -0.000137317 -0.000390769 0.000329007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691745 RMS 0.000979763 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 = 0.000000024 at pt 12 Maximum DWI gradient std dev = 0.007826364 at pt 48 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 = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 9.94865 # 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 6 0 -0.884629 0.227988 0.282529 2 6 0 1.316382 -0.563230 -0.157470 3 1 0 -0.545751 1.063212 0.884718 4 1 0 1.949123 -1.394335 -0.429956 5 7 0 -0.019824 -0.690259 -0.169665 6 1 0 -0.406415 -1.539251 -0.587497 7 6 0 1.964884 0.728927 0.188255 8 1 0 1.985749 0.902320 1.273742 9 1 0 3.001491 0.756531 -0.171152 10 1 0 1.439006 1.581093 -0.271808 11 6 0 -2.315018 0.232732 -0.117432 12 1 0 -2.975337 0.030027 0.737936 13 1 0 -2.586768 1.226228 -0.509112 14 1 0 -2.557480 -0.493756 -0.901814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.379932 0.000000 3 H 1.084006 2.683097 0.000000 4 H 3.342113 1.079512 3.740629 0.000000 5 N 1.339980 1.342286 2.112578 2.107184 0.000000 6 H 2.027010 2.026221 2.993267 2.365244 1.022166 7 C 2.894746 1.486523 2.626803 2.211487 2.466021 8 H 3.110675 2.155054 2.566266 2.859818 2.939738 9 H 3.948052 2.140455 3.713737 2.408461 3.349858 10 H 2.745444 2.150868 2.354785 3.022980 2.701418 11 C 1.485262 3.717826 2.196431 4.574704 2.474381 12 H 2.148870 4.424088 2.644220 5.257669 3.174525 13 H 2.126137 4.308178 2.476911 5.239077 3.221390 14 H 2.173019 3.945337 3.108521 4.619866 2.648462 6 7 8 9 10 6 H 0.000000 7 C 3.371866 0.000000 8 H 3.892035 1.099447 0.000000 9 H 4.130107 1.097493 1.772204 0.000000 10 H 3.638927 1.101995 1.774370 1.769575 0.000000 11 C 2.646441 4.319400 4.569499 5.342521 3.991817 12 H 3.289189 5.019600 5.065605 6.089066 4.786628 13 H 3.522494 4.631540 4.918476 5.618138 4.048345 14 H 2.412247 4.809883 5.227141 5.744497 4.546845 11 12 13 14 11 C 0.000000 12 H 1.099438 0.000000 13 H 1.101951 1.771161 0.000000 14 H 1.096279 1.771365 1.764488 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): 13.9924142 2.7009269 2.3584082 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 115.9716682086 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000035 -0.000843 0.000574 Rot= 1.000000 0.000312 -0.000076 -0.000029 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) = 0.266794746729E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=2.20D-02 Max=1.84D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.04D-03 Max=2.40D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.63D-04 Max=7.63D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.25D-04 Max=9.67D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.37D-06 Max=2.16D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.86D-07 Max=3.57D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.98D-08 Max=3.02D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.55D-09 Max=3.29D-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 6 -0.000333238 0.002493307 -0.002624890 2 6 -0.000086070 0.000219773 -0.000122848 3 1 -0.000050804 0.000388721 -0.000570482 4 1 -0.000102685 -0.000041070 -0.000041882 5 7 -0.000236954 0.001886757 -0.000626157 6 1 -0.000039914 0.000085616 0.000082643 7 6 0.002064725 -0.001314015 0.001334074 8 1 0.000065049 -0.000166643 0.000118084 9 1 0.000207889 -0.000284122 0.000252000 10 1 0.000398089 -0.000013700 0.000092708 11 6 -0.001468409 -0.002299770 0.001446297 12 1 0.000168384 -0.000209511 0.000289718 13 1 -0.000459969 -0.000378666 0.000050317 14 1 -0.000126092 -0.000366678 0.000320418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624890 RMS 0.000929403 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 = 0.000000024 at pt 12 Maximum DWI gradient std dev = 0.008346530 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 10.10658 # 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 6 0 -0.885564 0.236080 0.273792 2 6 0 1.316063 -0.562531 -0.157856 3 1 0 -0.546880 1.080103 0.863485 4 1 0 1.945226 -1.396099 -0.431581 5 7 0 -0.020480 -0.685009 -0.171481 6 1 0 -0.407935 -1.536236 -0.584387 7 6 0 1.971586 0.724612 0.192694 8 1 0 1.988069 0.895912 1.278638 9 1 0 3.010244 0.745458 -0.161276 10 1 0 1.454221 1.581157 -0.268631 11 6 0 -2.319825 0.225134 -0.112641 12 1 0 -2.969632 0.021475 0.750590 13 1 0 -2.605258 1.213266 -0.507892 14 1 0 -2.562954 -0.508740 -0.889941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.381441 0.000000 3 H 1.083892 2.685506 0.000000 4 H 3.342893 1.079633 3.744244 0.000000 5 N 1.339792 1.342212 2.112788 2.106490 0.000000 6 H 2.026254 2.025389 2.993472 2.362277 1.022351 7 C 2.899750 1.486382 2.630400 2.210843 2.467383 8 H 3.114941 2.154567 2.575314 2.860069 2.938779 9 H 3.952983 2.140350 3.716887 2.406989 3.351362 10 H 2.752826 2.150990 2.353114 3.021869 2.705492 11 C 1.485448 3.720503 2.197073 4.573924 2.473623 12 H 2.148658 4.419675 2.646350 5.250036 3.169674 13 H 2.126798 4.318882 2.476960 5.246096 3.224546 14 H 2.173170 3.947863 3.108614 4.617488 2.647911 6 7 8 9 10 6 H 0.000000 7 C 3.373041 0.000000 8 H 3.889349 1.099495 0.000000 9 H 4.131477 1.097515 1.772239 0.000000 10 H 3.644924 1.101889 1.774428 1.769499 0.000000 11 C 2.642025 4.331157 4.576412 5.355627 4.013298 12 H 3.281909 5.022080 5.061845 6.092173 4.800198 13 H 3.520490 4.655868 4.938730 5.645605 4.083132 14 H 2.406911 4.822376 5.233315 5.758863 4.570710 11 12 13 14 11 C 0.000000 12 H 1.099497 0.000000 13 H 1.101862 1.771133 0.000000 14 H 1.096302 1.771400 1.764385 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): 14.1012607 2.6914778 2.3514501 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 115.9441310902 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000038 -0.000838 0.000591 Rot= 1.000000 0.000321 -0.000076 -0.000029 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) = 0.263538255888E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.20D-02 Max=1.85D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.03D-03 Max=2.42D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.61D-04 Max=7.63D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.25D-04 Max=9.75D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.35D-06 Max=2.11D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.85D-07 Max=3.58D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.96D-08 Max=3.04D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.50D-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 6 -0.000325599 0.002340645 -0.002549190 2 6 -0.000084832 0.000213397 -0.000105920 3 1 -0.000051689 0.000360120 -0.000553176 4 1 -0.000095689 -0.000037274 -0.000036292 5 7 -0.000221342 0.001764929 -0.000615964 6 1 -0.000036564 0.000079353 0.000079430 7 6 0.001905757 -0.001237155 0.001275720 8 1 0.000048772 -0.000151776 0.000110836 9 1 0.000191520 -0.000270682 0.000248007 10 1 0.000377727 -0.000017068 0.000083654 11 6 -0.001335500 -0.002149954 0.001417413 12 1 0.000171407 -0.000189853 0.000275917 13 1 -0.000428896 -0.000362174 0.000058450 14 1 -0.000115074 -0.000342507 0.000311115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549190 RMS 0.000878390 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 = 0.000000025 at pt 12 Maximum DWI gradient std dev = 0.008937064 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 10.26451 # 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 6 0 -0.886519 0.244100 0.264830 2 6 0 1.315731 -0.561816 -0.158209 3 1 0 -0.548078 1.096835 0.841783 4 1 0 1.941393 -1.397799 -0.433074 5 7 0 -0.021125 -0.679827 -0.173369 6 1 0 -0.409402 -1.533324 -0.581241 7 6 0 1.978114 0.720319 0.197182 8 1 0 1.989835 0.889756 1.283530 9 1 0 3.018861 0.734315 -0.151006 10 1 0 1.469452 1.581108 -0.265667 11 6 0 -2.324447 0.217626 -0.107683 12 1 0 -2.963505 0.013237 0.763440 13 1 0 -2.623540 1.200254 -0.506293 14 1 0 -2.568304 -0.523590 -0.877787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.382933 0.000000 3 H 1.083778 2.687916 0.000000 4 H 3.343649 1.079755 3.747789 0.000000 5 N 1.339614 1.342140 2.112993 2.105803 0.000000 6 H 2.025515 2.024566 2.993654 2.359355 1.022534 7 C 2.904735 1.486245 2.634183 2.210203 2.468739 8 H 3.118980 2.154086 2.584381 2.860416 2.937704 9 H 3.957932 2.140248 3.720230 2.405496 3.352882 10 H 2.760366 2.151116 2.351892 3.020702 2.709644 11 C 1.485633 3.723034 2.197722 4.573059 2.472859 12 H 2.148437 4.414973 2.648511 5.242203 3.164735 13 H 2.127464 4.329423 2.477004 5.252985 3.227709 14 H 2.173321 3.950314 3.108700 4.615125 2.647402 6 7 8 9 10 6 H 0.000000 7 C 3.374179 0.000000 8 H 3.886518 1.099544 0.000000 9 H 4.132829 1.097537 1.772272 0.000000 10 H 3.650941 1.101782 1.774480 1.769428 0.000000 11 C 2.637704 4.342543 4.582605 5.368407 4.034565 12 H 3.274670 5.023964 5.057110 6.094660 4.813356 13 H 3.518589 4.679789 4.958135 5.672743 4.117709 14 H 2.401741 4.834541 5.238843 5.772950 4.594336 11 12 13 14 11 C 0.000000 12 H 1.099557 0.000000 13 H 1.101773 1.771104 0.000000 14 H 1.096325 1.771438 1.764284 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): 14.2082853 2.6823512 2.3447269 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 115.9172605192 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000040 -0.000832 0.000609 Rot= 1.000000 0.000332 -0.000076 -0.000028 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) = 0.260462219927E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-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=2.20D-02 Max=1.85D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.02D-03 Max=2.44D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.59D-04 Max=7.63D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.24D-04 Max=9.82D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.34D-06 Max=2.06D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.85D-07 Max=3.58D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.94D-08 Max=3.06D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.45D-09 Max=3.27D-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 6 -0.000316278 0.002186266 -0.002464412 2 6 -0.000082853 0.000206018 -0.000091630 3 1 -0.000052285 0.000331229 -0.000534198 4 1 -0.000088664 -0.000033553 -0.000031324 5 7 -0.000205764 0.001642418 -0.000603158 6 1 -0.000033347 0.000073245 0.000076041 7 6 0.001748197 -0.001158739 0.001215811 8 1 0.000032932 -0.000136936 0.000103319 9 1 0.000175078 -0.000256857 0.000243793 10 1 0.000357269 -0.000020273 0.000074698 11 6 -0.001205675 -0.001999181 0.001383087 12 1 0.000173368 -0.000170387 0.000261274 13 1 -0.000397679 -0.000344980 0.000065602 14 1 -0.000104298 -0.000318270 0.000301095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464412 RMS 0.000826737 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 = 0.000000025 at pt 12 Maximum DWI gradient std dev = 0.009612411 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 10.42243 # 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 6 0 -0.887491 0.252039 0.255643 2 6 0 1.315386 -0.561086 -0.158535 3 1 0 -0.549343 1.113389 0.819612 4 1 0 1.937629 -1.399431 -0.434448 5 7 0 -0.021758 -0.674721 -0.175331 6 1 0 -0.410818 -1.530518 -0.578061 7 6 0 1.984455 0.716055 0.201724 8 1 0 1.991001 0.883877 1.288415 9 1 0 3.027338 0.723099 -0.140298 10 1 0 1.484706 1.580944 -0.262940 11 6 0 -2.328878 0.210218 -0.102557 12 1 0 -2.956947 0.005336 0.776484 13 1 0 -2.641595 1.187205 -0.504313 14 1 0 -2.573531 -0.538301 -0.865342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.384404 0.000000 3 H 1.083664 2.690326 0.000000 4 H 3.344381 1.079878 3.751261 0.000000 5 N 1.339446 1.342069 2.113196 2.105123 0.000000 6 H 2.024794 2.023754 2.993814 2.356483 1.022715 7 C 2.909689 1.486112 2.638142 2.209568 2.470086 8 H 3.122748 2.153611 2.593415 2.860874 2.936492 9 H 3.962897 2.140150 3.723762 2.403980 3.354417 10 H 2.768074 2.151246 2.351145 3.019468 2.713878 11 C 1.485818 3.725414 2.198376 4.572112 2.472087 12 H 2.148206 4.409980 2.650698 5.234176 3.159709 13 H 2.128133 4.339791 2.477043 5.259739 3.230873 14 H 2.173471 3.952692 3.108776 4.612784 2.646936 6 7 8 9 10 6 H 0.000000 7 C 3.375276 0.000000 8 H 3.883526 1.099594 0.000000 9 H 4.134167 1.097558 1.772305 0.000000 10 H 3.656980 1.101677 1.774525 1.769364 0.000000 11 C 2.633481 4.353539 4.588026 5.380848 4.055618 12 H 3.267478 5.025229 5.051347 6.096502 4.826099 13 H 3.516791 4.703276 4.976628 5.699535 4.152066 14 H 2.396738 4.846367 5.243683 5.786756 4.617724 11 12 13 14 11 C 0.000000 12 H 1.099618 0.000000 13 H 1.101682 1.771074 0.000000 14 H 1.096348 1.771480 1.764184 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): 14.3131735 2.6735554 2.3382502 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 115.8911034062 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000043 -0.000825 0.000627 Rot= 1.000000 0.000343 -0.000075 -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) = 0.257568938971E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.20D-02 Max=1.85D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.01D-03 Max=2.46D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.58D-04 Max=7.63D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.22D-04 Max=9.88D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.14D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.33D-06 Max=2.00D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.84D-07 Max=3.59D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.93D-08 Max=3.09D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.40D-09 Max=3.33D-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 6 -0.000305332 0.002030313 -0.002370309 2 6 -0.000080082 0.000197641 -0.000079716 3 1 -0.000052582 0.000302089 -0.000513473 4 1 -0.000081618 -0.000029919 -0.000026930 5 7 -0.000190202 0.001519463 -0.000587917 6 1 -0.000030252 0.000067308 0.000072423 7 6 0.001592445 -0.001078840 0.001154192 8 1 0.000017595 -0.000122122 0.000095477 9 1 0.000158545 -0.000242667 0.000239326 10 1 0.000336767 -0.000023343 0.000065844 11 6 -0.001079335 -0.001847682 0.001343212 12 1 0.000174211 -0.000151153 0.000245795 13 1 -0.000366369 -0.000327100 0.000071721 14 1 -0.000093791 -0.000293988 0.000290357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370309 RMS 0.000774463 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 = 0.000000026 at pt 12 Maximum DWI gradient std dev = 0.010391507 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 10.58036 # 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 6 0 -0.888476 0.259889 0.246230 2 6 0 1.315030 -0.560343 -0.158839 3 1 0 -0.550669 1.129746 0.796973 4 1 0 1.933942 -1.400992 -0.435714 5 7 0 -0.022379 -0.669699 -0.177372 6 1 0 -0.412182 -1.527821 -0.574853 7 6 0 1.990598 0.711825 0.206321 8 1 0 1.991511 0.878308 1.293290 9 1 0 3.035668 0.711808 -0.129100 10 1 0 1.499996 1.580658 -0.260478 11 6 0 -2.333111 0.202920 -0.097256 12 1 0 -2.949950 -0.002202 0.789722 13 1 0 -2.659405 1.174134 -0.501948 14 1 0 -2.578637 -0.552866 -0.852593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.385854 0.000000 3 H 1.083551 2.692733 0.000000 4 H 3.345088 1.080001 3.754656 0.000000 5 N 1.339289 1.342000 2.113395 2.104453 0.000000 6 H 2.024090 2.022954 2.993953 2.353666 1.022895 7 C 2.914602 1.485984 2.642265 2.208940 2.471417 8 H 3.126196 2.153142 2.602351 2.861464 2.935118 9 H 3.967872 2.140058 3.727478 2.402444 3.355971 10 H 2.775965 2.151379 2.350904 3.018154 2.718205 11 C 1.486001 3.727640 2.199035 4.571086 2.471309 12 H 2.147965 4.404696 2.652906 5.225965 3.154599 13 H 2.128804 4.349974 2.477082 5.266355 3.234034 14 H 2.173621 3.954996 3.108843 4.610474 2.646513 6 7 8 9 10 6 H 0.000000 7 C 3.376330 0.000000 8 H 3.880355 1.099644 0.000000 9 H 4.135494 1.097578 1.772337 0.000000 10 H 3.663046 1.101573 1.774564 1.769307 0.000000 11 C 2.629360 4.364127 4.592616 5.392937 4.076459 12 H 3.260344 5.025854 5.044493 6.097677 4.838428 13 H 3.515095 4.726300 4.994138 5.725960 4.186190 14 H 2.391904 4.857845 5.247792 5.800281 4.640881 11 12 13 14 11 C 0.000000 12 H 1.099680 0.000000 13 H 1.101590 1.771044 0.000000 14 H 1.096370 1.771525 1.764087 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): 14.4155837 2.6651004 2.3320324 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 115.8657104445 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000045 -0.000817 0.000645 Rot= 1.000000 0.000354 -0.000074 -0.000026 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) = 0.254860650565E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=2.20D-02 Max=1.86D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.99D-03 Max=2.48D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.56D-04 Max=7.62D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.21D-04 Max=9.93D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.31D-06 Max=1.93D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.84D-07 Max=3.58D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.91D-08 Max=3.12D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.36D-09 Max=3.40D-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 6 -0.000292807 0.001872998 -0.002266642 2 6 -0.000076494 0.000188280 -0.000069959 3 1 -0.000052570 0.000272755 -0.000490931 4 1 -0.000074558 -0.000026385 -0.000023075 5 7 -0.000174636 0.001396330 -0.000570364 6 1 -0.000027269 0.000061561 0.000068536 7 6 0.001438936 -0.000997561 0.001090722 8 1 0.000002833 -0.000107347 0.000087243 9 1 0.000141893 -0.000228135 0.000234574 10 1 0.000316283 -0.000026314 0.000057106 11 6 -0.000956885 -0.001695748 0.001297661 12 1 0.000173873 -0.000132197 0.000229487 13 1 -0.000335027 -0.000308551 0.000076746 14 1 -0.000083573 -0.000269688 0.000278897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266642 RMS 0.000721596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 12 Maximum DWI gradient std dev = 0.011299004 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15793 NET REACTION COORDINATE UP TO THIS POINT = 10.73829 # 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 6 0 -0.889469 0.267636 0.236593 2 6 0 1.314664 -0.559589 -0.159127 3 1 0 -0.552049 1.145884 0.773871 4 1 0 1.930340 -1.402477 -0.436885 5 7 0 -0.022984 -0.664767 -0.179495 6 1 0 -0.413494 -1.525239 -0.571625 7 6 0 1.996529 0.707636 0.210979 8 1 0 1.991298 0.873086 1.298145 9 1 0 3.043845 0.700438 -0.117349 10 1 0 1.515337 1.580247 -0.258319 11 6 0 -2.337138 0.195742 -0.091777 12 1 0 -2.942504 -0.009345 0.803157 13 1 0 -2.676949 1.161057 -0.499197 14 1 0 -2.583627 -0.567277 -0.839522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.387279 0.000000 3 H 1.083439 2.695133 0.000000 4 H 3.345770 1.080124 3.757969 0.000000 5 N 1.339142 1.341932 2.113593 2.103792 0.000000 6 H 2.023406 2.022169 2.994070 2.350911 1.023072 7 C 2.919459 1.485859 2.646537 2.208322 2.472730 8 H 3.129262 2.152681 2.611110 2.862208 2.933556 9 H 3.972852 2.139972 3.731373 2.400885 3.357542 10 H 2.784058 2.151513 2.351206 3.016746 2.722634 11 C 1.486184 3.729708 2.199696 4.569987 2.470522 12 H 2.147712 4.399119 2.655125 5.217580 3.149409 13 H 2.129477 4.359960 2.477122 5.272827 3.237186 14 H 2.173770 3.957230 3.108902 4.608208 2.646135 6 7 8 9 10 6 H 0.000000 7 C 3.377338 0.000000 8 H 3.876987 1.099696 0.000000 9 H 4.136810 1.097598 1.772368 0.000000 10 H 3.669141 1.101470 1.774598 1.769258 0.000000 11 C 2.625345 4.374285 4.596308 5.404660 4.097091 12 H 3.253283 5.025812 5.036478 6.098156 4.850349 13 H 3.513497 4.748825 5.010579 5.751996 4.220071 14 H 2.387245 4.868961 5.251115 5.813525 4.663814 11 12 13 14 11 C 0.000000 12 H 1.099743 0.000000 13 H 1.101497 1.771013 0.000000 14 H 1.096393 1.771574 1.763993 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): 14.5151421 2.6569978 2.3260865 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 115.8411382383 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000047 -0.000808 0.000664 Rot= 1.000000 0.000367 -0.000073 -0.000025 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) = 0.252339505638E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=2.20D-02 Max=1.86D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.98D-03 Max=2.50D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.55D-04 Max=7.62D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.20D-04 Max=9.97D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.13D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.30D-06 Max=1.85D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.84D-07 Max=3.58D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.90D-08 Max=3.15D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.31D-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 6 -0.000278754 0.001714616 -0.002153163 2 6 -0.000072065 0.000177959 -0.000062171 3 1 -0.000052235 0.000243307 -0.000466507 4 1 -0.000067498 -0.000022960 -0.000019731 5 7 -0.000159064 0.001273327 -0.000550593 6 1 -0.000024394 0.000056016 0.000064344 7 6 0.001288141 -0.000915032 0.001025276 8 1 -0.000011273 -0.000092634 0.000078532 9 1 0.000125073 -0.000213284 0.000229513 10 1 0.000295891 -0.000029232 0.000048520 11 6 -0.000838740 -0.001543739 0.001246294 12 1 0.000172296 -0.000113578 0.000212357 13 1 -0.000303722 -0.000289364 0.000080615 14 1 -0.000073657 -0.000245402 0.000266716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153163 RMS 0.000668174 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 = 0.000000027 at pt 12 Maximum DWI gradient std dev = 0.012369563 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 10.89621 # 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 6 0 -0.890465 0.275268 0.226735 2 6 0 1.314291 -0.558825 -0.159407 3 1 0 -0.553474 1.161776 0.750316 4 1 0 1.926835 -1.403882 -0.437973 5 7 0 -0.023573 -0.659937 -0.181707 6 1 0 -0.414752 -1.522776 -0.568387 7 6 0 2.002232 0.703495 0.215700 8 1 0 1.990283 0.868260 1.302972 9 1 0 3.051863 0.688982 -0.104969 10 1 0 1.530751 1.579702 -0.256509 11 6 0 -2.340952 0.188698 -0.086113 12 1 0 -2.934603 -0.016056 0.816788 13 1 0 -2.694201 1.147994 -0.496061 14 1 0 -2.588505 -0.581528 -0.826111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.388675 0.000000 3 H 1.083327 2.697519 0.000000 4 H 3.346425 1.080245 3.761192 0.000000 5 N 1.339005 1.341865 2.113788 2.103145 0.000000 6 H 2.022741 2.021399 2.994167 2.348227 1.023246 7 C 2.924243 1.485739 2.650937 2.207717 2.474018 8 H 3.131874 2.152229 2.619595 2.863136 2.931770 9 H 3.977831 2.139893 3.735438 2.399304 3.359134 10 H 2.792375 2.151647 2.352095 3.015226 2.727178 11 C 1.486364 3.731617 2.200357 4.568821 2.469729 12 H 2.147448 4.393252 2.657345 5.209037 3.144149 13 H 2.130151 4.369734 2.477167 5.279149 3.240321 14 H 2.173919 3.959398 3.108952 4.605998 2.645804 6 7 8 9 10 6 H 0.000000 7 C 3.378296 0.000000 8 H 3.873400 1.099750 0.000000 9 H 4.138121 1.097618 1.772396 0.000000 10 H 3.675271 1.101369 1.774627 1.769217 0.000000 11 C 2.621446 4.383988 4.599017 5.416003 4.117524 12 H 3.246316 5.025077 5.027216 6.097909 4.861872 13 H 3.511998 4.770813 5.025849 5.777620 4.253701 14 H 2.382766 4.879705 5.253587 5.826491 4.686537 11 12 13 14 11 C 0.000000 12 H 1.099807 0.000000 13 H 1.101404 1.770982 0.000000 14 H 1.096416 1.771625 1.763902 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): 14.6114383 2.6492620 2.3204270 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 115.8174510002 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000049 -0.000797 0.000684 Rot= 1.000000 0.000380 -0.000072 -0.000024 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) = 0.250007466012E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=2.20D-02 Max=1.87D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.97D-03 Max=2.52D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.53D-04 Max=7.62D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.19D-04 Max=1.00D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.12D-05 Max=1.23D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.28D-06 Max=1.76D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.83D-07 Max=3.57D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.88D-08 Max=3.19D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.27D-09 Max=3.52D-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 6 -0.000263241 0.001555567 -0.002029649 2 6 -0.000066792 0.000166731 -0.000056208 3 1 -0.000051568 0.000213839 -0.000440146 4 1 -0.000060453 -0.000019656 -0.000016877 5 7 -0.000143484 0.001150779 -0.000528626 6 1 -0.000021626 0.000050685 0.000059819 7 6 0.001140596 -0.000831422 0.000957751 8 1 -0.000024631 -0.000078021 0.000069237 9 1 0.000108007 -0.000198133 0.000224116 10 1 0.000275679 -0.000032165 0.000040142 11 6 -0.000725323 -0.001392093 0.001188956 12 1 0.000169417 -0.000095360 0.000194415 13 1 -0.000272537 -0.000269582 0.000083254 14 1 -0.000064046 -0.000221170 0.000253815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029649 RMS 0.000614249 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 = 0.000000028 at pt 12 Maximum DWI gradient std dev = 0.013649479 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 11.05413 # 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 6 0 -0.891459 0.282769 0.216659 2 6 0 1.313913 -0.558055 -0.159685 3 1 0 -0.554934 1.177391 0.726323 4 1 0 1.923437 -1.405201 -0.438995 5 7 0 -0.024143 -0.655219 -0.184016 6 1 0 -0.415953 -1.520436 -0.565155 7 6 0 2.007688 0.699412 0.220488 8 1 0 1.988367 0.863888 1.307754 9 1 0 3.059713 0.677429 -0.091865 10 1 0 1.546267 1.579013 -0.255107 11 6 0 -2.344543 0.181803 -0.080257 12 1 0 -2.926240 -0.022290 0.830617 13 1 0 -2.711131 1.134964 -0.492544 14 1 0 -2.593279 -0.595610 -0.812334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.390039 0.000000 3 H 1.083216 2.699884 0.000000 4 H 3.347053 1.080366 3.764315 0.000000 5 N 1.338879 1.341801 2.113981 2.102512 0.000000 6 H 2.022099 2.020649 2.994245 2.345622 1.023417 7 C 2.928935 1.485623 2.655440 2.207127 2.475275 8 H 3.133941 2.151787 2.627684 2.864282 2.929720 9 H 3.982801 2.139822 3.739661 2.397701 3.360746 10 H 2.800950 2.151779 2.353624 3.013570 2.731855 11 C 1.486542 3.733364 2.201016 4.567596 2.468932 12 H 2.147170 4.387100 2.659551 5.200359 3.138829 13 H 2.130824 4.379279 2.477221 5.285312 3.243431 14 H 2.174067 3.961504 3.108995 4.603862 2.645523 6 7 8 9 10 6 H 0.000000 7 C 3.379200 0.000000 8 H 3.869566 1.099805 0.000000 9 H 4.139429 1.097636 1.772423 0.000000 10 H 3.681442 1.101271 1.774652 1.769187 0.000000 11 C 2.617671 4.393208 4.600644 5.426948 4.137773 12 H 3.239469 5.023620 5.016606 6.096903 4.873017 13 H 3.510592 4.792220 5.039825 5.802803 4.287072 14 H 2.378476 4.890061 5.255129 5.839180 4.709068 11 12 13 14 11 C 0.000000 12 H 1.099872 0.000000 13 H 1.101309 1.770951 0.000000 14 H 1.096439 1.771680 1.763814 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): 14.7040161 2.6419106 2.3150701 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 115.7947243449 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000050 -0.000784 0.000704 Rot= 1.000000 0.000395 -0.000070 -0.000023 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) = 0.247866285490E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=2.20D-02 Max=1.87D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.96D-03 Max=2.54D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.52D-04 Max=7.62D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.17D-04 Max=1.00D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.11D-05 Max=1.22D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.27D-06 Max=1.67D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.83D-07 Max=3.55D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.87D-08 Max=3.24D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.22D-09 Max=3.58D-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 6 -0.000246332 0.001396336 -0.001895913 2 6 -0.000060682 0.000154654 -0.000051934 3 1 -0.000050556 0.000184477 -0.000411803 4 1 -0.000053448 -0.000016479 -0.000014501 5 7 -0.000127930 0.001029101 -0.000504458 6 1 -0.000018962 0.000045581 0.000054947 7 6 0.000996921 -0.000746930 0.000888070 8 1 -0.000037125 -0.000063563 0.000059215 9 1 0.000090581 -0.000182705 0.000218362 10 1 0.000255754 -0.000035203 0.000032060 11 6 -0.000617088 -0.001241352 0.001125491 12 1 0.000165172 -0.000077622 0.000175671 13 1 -0.000241570 -0.000249258 0.000084590 14 1 -0.000054737 -0.000197037 0.000240204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895913 RMS 0.000559893 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 = 0.000000028 at pt 12 Maximum DWI gradient std dev = 0.015207524 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 11.21206 # 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 6 0 -0.892442 0.290119 0.206375 2 6 0 1.313534 -0.557280 -0.159971 3 1 0 -0.556414 1.192695 0.701915 4 1 0 1.920164 -1.406425 -0.439969 5 7 0 -0.024692 -0.650626 -0.186432 6 1 0 -0.417096 -1.518225 -0.561951 7 6 0 2.012874 0.695397 0.225348 8 1 0 1.985427 0.860046 1.312471 9 1 0 3.067386 0.665766 -0.077921 10 1 0 1.561925 1.578165 -0.254189 11 6 0 -2.347902 0.175075 -0.074204 12 1 0 -2.917411 -0.027993 0.844647 13 1 0 -2.727704 1.121992 -0.488657 14 1 0 -2.597953 -0.609515 -0.798164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.391365 0.000000 3 H 1.083106 2.702214 0.000000 4 H 3.347652 1.080484 3.767327 0.000000 5 N 1.338764 1.341738 2.114171 2.101898 0.000000 6 H 2.021481 2.019921 2.994303 2.343109 1.023583 7 C 2.933509 1.485512 2.660012 2.206557 2.476493 8 H 3.135346 2.151357 2.635221 2.865692 2.927357 9 H 3.987753 2.139760 3.744025 2.396074 3.362381 10 H 2.809822 2.151906 2.355861 3.011748 2.736687 11 C 1.486715 3.734945 2.201668 4.566323 2.468134 12 H 2.146878 4.380673 2.661721 5.191574 3.133468 13 H 2.131494 4.388575 2.477289 5.291308 3.246504 14 H 2.174215 3.963553 3.109032 4.601820 2.645294 6 7 8 9 10 6 H 0.000000 7 C 3.380047 0.000000 8 H 3.865456 1.099863 0.000000 9 H 4.140738 1.097655 1.772448 0.000000 10 H 3.687665 1.101177 1.774675 1.769168 0.000000 11 C 2.614034 4.401913 4.601064 5.437475 4.157861 12 H 3.232783 5.021408 5.004528 6.095099 4.883814 13 H 3.509277 4.812990 5.052354 5.827514 4.320184 14 H 2.374382 4.900011 5.255642 5.851595 4.731432 11 12 13 14 11 C 0.000000 12 H 1.099938 0.000000 13 H 1.101214 1.770919 0.000000 14 H 1.096461 1.771736 1.763731 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): 14.7923633 2.6349658 2.3100347 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 115.7730491650 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000050 -0.000769 0.000726 Rot= 1.000000 0.000411 -0.000068 -0.000021 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) = 0.245917397610E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=2.20D-02 Max=1.87D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.95D-03 Max=2.56D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.50D-04 Max=7.62D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.15D-04 Max=1.00D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.10D-05 Max=1.22D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.25D-06 Max=1.68D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.83D-07 Max=3.53D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=6.86D-08 Max=3.29D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.18D-09 Max=3.63D-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 6 -0.000228134 0.001237548 -0.001751840 2 6 -0.000053754 0.000141836 -0.000049242 3 1 -0.000049189 0.000155380 -0.000381445 4 1 -0.000046513 -0.000013442 -0.000012596 5 7 -0.000112433 0.000908761 -0.000478018 6 1 -0.000016409 0.000040711 0.000049717 7 6 0.000857854 -0.000661801 0.000816196 8 1 -0.000048609 -0.000049340 0.000048264 9 1 0.000072613 -0.000167017 0.000212230 10 1 0.000236258 -0.000038479 0.000024412 11 6 -0.000514521 -0.001092182 0.001055738 12 1 0.000159498 -0.000060458 0.000156150 13 1 -0.000210941 -0.000228461 0.000084539 14 1 -0.000045721 -0.000173056 0.000225896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751840 RMS 0.000505205 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 = 0.000000029 at pt 12 Maximum DWI gradient std dev = 0.017146326 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 11.36998 # 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 6 0 -0.893404 0.297297 0.195894 2 6 0 1.313157 -0.556505 -0.160277 3 1 0 -0.557895 1.207644 0.677128 4 1 0 1.917032 -1.407544 -0.440920 5 7 0 -0.025214 -0.646175 -0.188967 6 1 0 -0.418176 -1.516149 -0.558804 7 6 0 2.017765 0.691463 0.230283 8 1 0 1.981310 0.856828 1.317093 9 1 0 3.074870 0.653972 -0.062989 10 1 0 1.577781 1.577139 -0.253851 11 6 0 -2.351017 0.168536 -0.067945 12 1 0 -2.908115 -0.033095 0.858878 13 1 0 -2.743876 1.109107 -0.484419 14 1 0 -2.602537 -0.623236 -0.783563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.392644 0.000000 3 H 1.082997 2.704497 0.000000 4 H 3.348218 1.080598 3.770212 0.000000 5 N 1.338660 1.341678 2.114358 2.101305 0.000000 6 H 2.020890 2.019221 2.994344 2.340702 1.023745 7 C 2.937934 1.485407 2.664608 2.206012 2.477662 8 H 3.135944 2.150944 2.642005 2.867424 2.924615 9 H 3.992673 2.139709 3.748507 2.394424 3.364041 10 H 2.819047 2.152027 2.358891 3.009721 2.741702 11 C 1.486884 3.736359 2.202308 4.565016 2.467338 12 H 2.146570 4.373987 2.663831 5.182724 3.128092 13 H 2.132160 4.397595 2.477380 5.297120 3.249527 14 H 2.174362 3.965551 3.109067 4.599896 2.645121 6 7 8 9 10 6 H 0.000000 7 C 3.380831 0.000000 8 H 3.861029 1.099923 0.000000 9 H 4.142056 1.097672 1.772470 0.000000 10 H 3.693951 1.101087 1.774697 1.769163 0.000000 11 C 2.610552 4.410061 4.600123 5.447560 4.177820 12 H 3.226309 5.018406 4.990831 6.092454 4.894311 13 H 3.508046 4.833057 5.063247 5.851713 4.353038 14 H 2.370495 4.909532 5.254998 5.863739 4.753663 11 12 13 14 11 C 0.000000 12 H 1.100006 0.000000 13 H 1.101119 1.770888 0.000000 14 H 1.096483 1.771795 1.763654 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): 14.8758981 2.6284558 2.3053428 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 115.7525371563 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000050 -0.000751 0.000747 Rot= 1.000000 0.000429 -0.000065 -0.000019 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) = 0.244161783590E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.20D-02 Max=1.87D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.94D-03 Max=2.58D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.49D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.14D-04 Max=1.00D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.09D-05 Max=1.21D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.23D-06 Max=1.69D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.82D-07 Max=3.50D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=6.84D-08 Max=3.35D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.14D-09 Max=3.68D-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 6 -0.000208780 0.001079972 -0.001597430 2 6 -0.000046058 0.000128418 -0.000048016 3 1 -0.000047457 0.000126751 -0.000349065 4 1 -0.000039684 -0.000010553 -0.000011158 5 7 -0.000097047 0.000790336 -0.000449186 6 1 -0.000013973 0.000036082 0.000044132 7 6 0.000724310 -0.000576323 0.000742143 8 1 -0.000058891 -0.000035465 0.000036093 9 1 0.000053827 -0.000151079 0.000205704 10 1 0.000217371 -0.000042186 0.000017409 11 6 -0.000418170 -0.000945402 0.000979553 12 1 0.000152330 -0.000043980 0.000135888 13 1 -0.000180801 -0.000207280 0.000083015 14 1 -0.000036976 -0.000149291 0.000210918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597430 RMS 0.000450325 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 = 0.000000030 at pt 12 Maximum DWI gradient std dev = 0.019627742 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15792 NET REACTION COORDINATE UP TO THIS POINT = 11.52789 # 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 6 0 -0.894333 0.304273 0.185239 2 6 0 1.312787 -0.555734 -0.160617 3 1 0 -0.559355 1.222183 0.652019 4 1 0 1.914065 -1.408544 -0.441881 5 7 0 -0.025706 -0.641884 -0.191636 6 1 0 -0.419187 -1.514217 -0.555753 7 6 0 2.022325 0.687628 0.235295 8 1 0 1.975817 0.854359 1.321577 9 1 0 3.082147 0.642021 -0.046876 10 1 0 1.593911 1.575908 -0.254223 11 6 0 -2.353873 0.162211 -0.061473 12 1 0 -2.898357 -0.037508 0.873307 13 1 0 -2.759590 1.096342 -0.479861 14 1 0 -2.607036 -0.636763 -0.768488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.393868 0.000000 3 H 1.082891 2.706711 0.000000 4 H 3.348749 1.080708 3.772950 0.000000 5 N 1.338567 1.341621 2.114541 2.100739 0.000000 6 H 2.020331 2.018553 2.994369 2.338418 1.023900 7 C 2.942169 1.485308 2.669172 2.205498 2.478770 8 H 3.135541 2.150551 2.647772 2.869551 2.921412 9 H 3.997543 2.139671 3.753076 2.392752 3.365728 10 H 2.828700 2.152136 2.362828 3.007435 2.746941 11 C 1.487046 3.737602 2.202931 4.563692 2.466551 12 H 2.146244 4.367069 2.665843 5.173864 3.122739 13 H 2.132818 4.406305 2.477503 5.302730 3.252479 14 H 2.174510 3.967504 3.109102 4.598117 2.645005 6 7 8 9 10 6 H 0.000000 7 C 3.381546 0.000000 8 H 3.856236 1.099987 0.000000 9 H 4.143388 1.097690 1.772489 0.000000 10 H 3.700319 1.101003 1.774720 1.769176 0.000000 11 C 2.607246 4.417606 4.597620 5.457174 4.197701 12 H 3.220119 5.014578 4.975333 6.088918 4.904581 13 H 3.506887 4.852340 5.072259 5.875353 4.385643 14 H 2.366826 4.918595 5.253033 5.875612 4.775808 11 12 13 14 11 C 0.000000 12 H 1.100075 0.000000 13 H 1.101024 1.770858 0.000000 14 H 1.096504 1.771854 1.763584 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): 14.9539494 2.6224172 2.3010213 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 115.7333282655 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000048 -0.000729 0.000770 Rot= 1.000000 0.000450 -0.000061 -0.000017 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) = 0.242599784842E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=2.21D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.93D-03 Max=2.59D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.48D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.14D-04 Max=1.00D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.07D-05 Max=1.20D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.22D-06 Max=1.70D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.82D-07 Max=3.46D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=6.83D-08 Max=3.43D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.09D-09 Max=3.73D-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 6 -0.000188467 0.000924565 -0.001432870 2 6 -0.000037633 0.000114606 -0.000048118 3 1 -0.000045349 0.000098860 -0.000314679 4 1 -0.000033013 -0.000007826 -0.000010182 5 7 -0.000081862 0.000674544 -0.000417833 6 1 -0.000011666 0.000031698 0.000038224 7 6 0.000597442 -0.000490828 0.000666031 8 1 -0.000067699 -0.000022100 0.000022267 9 1 0.000033786 -0.000134887 0.000198769 10 1 0.000199341 -0.000046619 0.000011373 11 6 -0.000328665 -0.000802050 0.000896831 12 1 0.000143606 -0.000028326 0.000114942 13 1 -0.000151341 -0.000185828 0.000079929 14 1 -0.000028479 -0.000125811 0.000195315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432870 RMS 0.000395453 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 = 0.000000030 at pt 12 Maximum DWI gradient std dev = 0.022922314 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15791 NET REACTION COORDINATE UP TO THIS POINT = 11.68580 # 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 6 0 -0.895213 0.311010 0.174444 2 6 0 1.312431 -0.554971 -0.161013 3 1 0 -0.560762 1.236245 0.626676 4 1 0 1.911293 -1.409405 -0.442898 5 7 0 -0.026161 -0.637780 -0.194457 6 1 0 -0.420124 -1.512434 -0.552852 7 6 0 2.026512 0.683912 0.240385 8 1 0 1.968688 0.852803 1.325859 9 1 0 3.089196 0.629876 -0.029332 10 1 0 1.610422 1.574434 -0.255477 11 6 0 -2.356456 0.156135 -0.054782 12 1 0 -2.888155 -0.041116 0.887930 13 1 0 -2.774771 1.083735 -0.475040 14 1 0 -2.611457 -0.650089 -0.752882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395025 0.000000 3 H 1.082789 2.708830 0.000000 4 H 3.349241 1.080811 3.775515 0.000000 5 N 1.338484 1.341568 2.114717 2.100205 0.000000 6 H 2.019806 2.017925 2.994379 2.336281 1.024048 7 C 2.946163 1.485215 2.673627 2.205023 2.479803 8 H 3.133883 2.150183 2.652169 2.872173 2.917640 9 H 4.002339 2.139649 3.757689 2.391058 3.367443 10 H 2.838887 2.152229 2.367827 3.004821 2.752457 11 C 1.487199 3.738674 2.203529 4.562371 2.465782 12 H 2.145897 4.359960 2.667707 5.165077 3.117463 13 H 2.133465 4.414656 2.477675 5.308105 3.255334 14 H 2.174658 3.969415 3.109145 4.596512 2.644946 6 7 8 9 10 6 H 0.000000 7 C 3.382187 0.000000 8 H 3.851016 1.100055 0.000000 9 H 4.144743 1.097709 1.772506 0.000000 10 H 3.706792 1.100927 1.774748 1.769211 0.000000 11 C 2.604146 4.424486 4.593298 5.466279 4.217578 12 H 3.214313 5.009883 4.957802 6.084433 4.914730 13 H 3.505783 4.870730 5.079072 5.898369 4.418021 14 H 2.363386 4.927159 5.249531 5.887213 4.797935 11 12 13 14 11 C 0.000000 12 H 1.100145 0.000000 13 H 1.100930 1.770828 0.000000 14 H 1.096524 1.771912 1.763523 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): 15.0257322 2.6168975 2.2971030 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 115.7156008410 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000045 -0.000703 0.000792 Rot= 1.000000 0.000475 -0.000055 -0.000014 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) = 0.241230830916E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=2.21D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.92D-03 Max=2.61D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.47D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.13D-04 Max=9.97D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.06D-05 Max=1.19D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.20D-06 Max=1.70D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.82D-07 Max=3.41D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=6.82D-08 Max=3.51D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.05D-09 Max=3.77D-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 6 -0.000167463 0.000772540 -0.001258656 2 6 -0.000028551 0.000100692 -0.000049358 3 1 -0.000042851 0.000072078 -0.000278356 4 1 -0.000026563 -0.000005273 -0.000009657 5 7 -0.000066978 0.000562283 -0.000383766 6 1 -0.000009501 0.000027552 0.000032021 7 6 0.000478773 -0.000405687 0.000588120 8 1 -0.000074645 -0.000009486 0.000006112 9 1 0.000011796 -0.000118402 0.000191414 10 1 0.000182511 -0.000052235 0.000006819 11 6 -0.000246777 -0.000663448 0.000807535 12 1 0.000133270 -0.000013667 0.000093414 13 1 -0.000122818 -0.000164252 0.000075193 14 1 -0.000020203 -0.000102696 0.000179165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258656 RMS 0.000340885 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 = 0.000000031 at pt 12 Maximum DWI gradient std dev = 0.027511674 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15790 NET REACTION COORDINATE UP TO THIS POINT = 11.84371 # 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 6 0 -0.896021 0.317460 0.163566 2 6 0 1.312098 -0.554222 -0.161491 3 1 0 -0.562075 1.249736 0.601240 4 1 0 1.908753 -1.410101 -0.444035 5 7 0 -0.026572 -0.633894 -0.197451 6 1 0 -0.420977 -1.510811 -0.550176 7 6 0 2.030273 0.680342 0.245551 8 1 0 1.959585 0.852382 1.329845 9 1 0 3.095985 0.617483 -0.010025 10 1 0 1.627464 1.572663 -0.257843 11 6 0 -2.358742 0.150351 -0.047872 12 1 0 -2.877547 -0.043761 0.902726 13 1 0 -2.789317 1.071336 -0.470048 14 1 0 -2.615800 -0.663208 -0.736676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.396097 0.000000 3 H 1.082690 2.710820 0.000000 4 H 3.349687 1.080906 3.777873 0.000000 5 N 1.338413 1.341520 2.114883 2.099711 0.000000 6 H 2.019324 2.017346 2.994376 2.334320 1.024184 7 C 2.949848 1.485129 2.677871 2.204597 2.480741 8 H 3.130628 2.149851 2.654717 2.875424 2.913154 9 H 4.007026 2.139647 3.762285 2.389347 3.369189 10 H 2.849755 2.152297 2.374108 3.001779 2.758329 11 C 1.487342 3.739572 2.204089 4.561083 2.465042 12 H 2.145527 4.352730 2.669352 5.156484 3.112348 13 H 2.134096 4.422584 2.477921 5.313198 3.258048 14 H 2.174807 3.971284 3.109206 4.595114 2.644944 6 7 8 9 10 6 H 0.000000 7 C 3.382744 0.000000 8 H 3.845287 1.100131 0.000000 9 H 4.146133 1.097730 1.772522 0.000000 10 H 3.713406 1.100862 1.774785 1.769276 0.000000 11 C 2.601289 4.430626 4.586818 5.474824 4.237559 12 H 3.209034 5.004289 4.937950 6.078935 4.924924 13 H 3.504702 4.888088 5.083269 5.920674 4.450204 14 H 2.360183 4.935169 5.244203 5.898532 4.820134 11 12 13 14 11 C 0.000000 12 H 1.100216 0.000000 13 H 1.100836 1.770800 0.000000 14 H 1.096543 1.771967 1.763474 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): 15.0903147 2.6119590 2.2936290 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 115.6995845330 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000041 -0.000672 0.000814 Rot= 1.000000 0.000503 -0.000047 -0.000010 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) = 0.240053037836E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.21D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.91D-03 Max=2.63D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.46D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.12D-04 Max=9.92D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.04D-05 Max=1.18D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.20D-06 Max=1.70D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.82D-07 Max=3.34D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=6.80D-08 Max=3.61D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=8.01D-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 6 -0.000146122 0.000625461 -0.001075823 2 6 -0.000018899 0.000087100 -0.000051420 3 1 -0.000039936 0.000046926 -0.000240235 4 1 -0.000020420 -0.000002909 -0.000009560 5 7 -0.000052528 0.000454703 -0.000346801 6 1 -0.000007499 0.000023627 0.000025577 7 6 0.000370348 -0.000321291 0.000508934 8 1 -0.000079139 0.000002004 -0.000013436 9 1 -0.000013264 -0.000101520 0.000183625 10 1 0.000167369 -0.000059766 0.000004568 11 6 -0.000173487 -0.000531330 0.000711777 12 1 0.000121277 -0.000000225 0.000071471 13 1 -0.000095577 -0.000142743 0.000068725 14 1 -0.000012122 -0.000080038 0.000162597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075823 RMS 0.000287077 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 = 0.000000033 at pt 23 Maximum DWI gradient std dev = 0.034320261 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15789 NET REACTION COORDINATE UP TO THIS POINT = 12.00160 # 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 6 0 -0.896731 0.323554 0.152701 2 6 0 1.311798 -0.553494 -0.162091 3 1 0 -0.563240 1.262526 0.575940 4 1 0 1.906494 -1.410592 -0.445385 5 7 0 -0.026927 -0.630268 -0.200643 6 1 0 -0.421734 -1.509354 -0.547833 7 6 0 2.033539 0.676955 0.250782 8 1 0 1.948056 0.853398 1.333389 9 1 0 3.102463 0.604771 0.011488 10 1 0 1.645255 1.570517 -0.261637 11 6 0 -2.360708 0.144916 -0.040749 12 1 0 -2.866611 -0.045221 0.917657 13 1 0 -2.803081 1.059203 -0.465043 14 1 0 -2.620060 -0.676115 -0.719786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397062 0.000000 3 H 1.082596 2.712634 0.000000 4 H 3.350082 1.080989 3.779981 0.000000 5 N 1.338353 1.341478 2.115037 2.099267 0.000000 6 H 2.018892 2.016829 2.994363 2.332573 1.024308 7 C 2.953133 1.485051 2.681769 2.204233 2.481559 8 H 3.125312 2.149565 2.654755 2.879482 2.907761 9 H 4.011555 2.139670 3.766779 2.387627 3.370964 10 H 2.861518 2.152330 2.381983 2.998170 2.764664 11 C 1.487469 3.740294 2.204597 4.559863 2.464348 12 H 2.145129 4.345492 2.670672 5.148268 3.107521 13 H 2.134703 4.429988 2.478280 5.317930 3.260560 14 H 2.174956 3.973105 3.109299 4.593957 2.644986 6 7 8 9 10 6 H 0.000000 7 C 3.383208 0.000000 8 H 3.838945 1.100217 0.000000 9 H 4.147569 1.097757 1.772538 0.000000 10 H 3.720209 1.100814 1.774839 1.769382 0.000000 11 C 2.598724 4.435929 4.577734 5.482739 4.257802 12 H 3.204493 4.997773 4.915422 6.072354 4.935411 13 H 3.503591 4.904224 5.084291 5.942141 4.482244 14 H 2.357221 4.942548 5.236661 5.909543 4.842538 11 12 13 14 11 C 0.000000 12 H 1.100287 0.000000 13 H 1.100745 1.770776 0.000000 14 H 1.096561 1.772015 1.763440 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): 15.1465832 2.6076832 2.2906508 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 115.6855755756 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000034 -0.000632 0.000835 Rot= 1.000000 0.000539 -0.000036 -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) = 0.239062611242E-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=2.21D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.90D-03 Max=2.64D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.45D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.11D-04 Max=9.87D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.02D-05 Max=1.16D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.19D-06 Max=1.71D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.81D-07 Max=3.26D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=6.79D-08 Max=3.72D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.98D-09 Max=3.84D-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 6 -0.000124914 0.000485387 -0.000886292 2 6 -0.000008756 0.000074443 -0.000053805 3 1 -0.000036549 0.000024173 -0.000200587 4 1 -0.000014697 -0.000000756 -0.000009830 5 7 -0.000038696 0.000353309 -0.000306822 6 1 -0.000005684 0.000019880 0.000018991 7 6 0.000274985 -0.000238017 0.000429456 8 1 -0.000080259 0.000011781 -0.000038088 9 1 -0.000043221 -0.000084008 0.000175365 10 1 0.000154612 -0.000070392 0.000005970 11 6 -0.000110101 -0.000408007 0.000609943 12 1 0.000107609 0.000011715 0.000049389 13 1 -0.000070102 -0.000121582 0.000060474 14 1 -0.000004227 -0.000057927 0.000145835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886292 RMS 0.000234776 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 = 0.000000036 at pt 23 Maximum DWI gradient std dev = 0.045253374 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15787 NET REACTION COORDINATE UP TO THIS POINT = 12.15947 # 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 6 0 -0.897308 0.329197 0.142011 2 6 0 1.311546 -0.552791 -0.162869 3 1 0 -0.564191 1.274426 0.551159 4 1 0 1.904579 -1.410823 -0.447085 5 7 0 -0.027212 -0.626955 -0.204060 6 1 0 -0.422380 -1.508066 -0.545980 7 6 0 2.036224 0.673800 0.256050 8 1 0 1.933524 0.856261 1.336265 9 1 0 3.108549 0.591651 0.035780 10 1 0 1.664101 1.567882 -0.267280 11 6 0 -2.362322 0.139908 -0.033444 12 1 0 -2.855496 -0.045175 0.932637 13 1 0 -2.815847 1.047410 -0.460296 14 1 0 -2.624212 -0.688815 -0.702110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397893 0.000000 3 H 1.082510 2.714212 0.000000 4 H 3.350413 1.081057 3.781782 0.000000 5 N 1.338304 1.341444 2.115172 2.098887 0.000000 6 H 2.018520 2.016389 2.994343 2.331088 1.024414 7 C 2.955903 1.484984 2.685144 2.203947 2.482224 8 H 3.117314 2.149346 2.651383 2.884587 2.901210 9 H 4.015850 2.139726 3.771049 2.385918 3.372762 10 H 2.874487 2.152313 2.391912 2.993801 2.771615 11 C 1.487576 3.740841 2.205033 4.558761 2.463721 12 H 2.144702 4.338439 2.671508 5.140714 3.103182 13 H 2.135274 4.436720 2.478817 5.322170 3.262765 14 H 2.175106 3.974856 3.109451 4.593068 2.645050 6 7 8 9 10 6 H 0.000000 7 C 3.383567 0.000000 8 H 3.831863 1.100319 0.000000 9 H 4.149062 1.097792 1.772558 0.000000 10 H 3.727269 1.100787 1.774922 1.769548 0.000000 11 C 2.596514 4.440276 4.565474 5.489926 4.278537 12 H 3.201002 4.990353 4.889808 6.064630 4.946567 13 H 3.502354 4.918874 5.081407 5.962573 4.514209 14 H 2.354488 4.949187 5.226394 5.920188 4.865325 11 12 13 14 11 C 0.000000 12 H 1.100359 0.000000 13 H 1.100658 1.770756 0.000000 14 H 1.096578 1.772051 1.763427 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): 15.1932240 2.6041739 2.2882311 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 115.6739475225 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000025 -0.000583 0.000850 Rot= 1.000000 0.000582 -0.000021 0.000001 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) = 0.238252978204E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=2.21D-02 Max=1.88D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.89D-03 Max=2.66D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.45D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.10D-04 Max=9.80D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.99D-05 Max=1.14D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.18D-06 Max=1.75D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.81D-07 Max=3.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=6.78D-08 Max=3.85D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.94D-09 Max=3.86D-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 6 -0.000104390 0.000355103 -0.000693579 2 6 0.000001769 0.000063588 -0.000055700 3 1 -0.000032581 0.000004957 -0.000159903 4 1 -0.000009552 0.000001177 -0.000010355 5 7 -0.000025698 0.000260077 -0.000263867 6 1 -0.000004080 0.000016244 0.000012420 7 6 0.000196552 -0.000156160 0.000351474 8 1 -0.000076526 0.000018876 -0.000070524 9 1 -0.000080969 -0.000065393 0.000166512 10 1 0.000145201 -0.000085991 0.000013220 11 6 -0.000058426 -0.000296610 0.000502961 12 1 0.000092325 0.000021775 0.000027612 13 1 -0.000047064 -0.000101202 0.000050466 14 1 0.000003439 -0.000036442 0.000129261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693579 RMS 0.000185327 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 = 0.000000043 at pt 23 Maximum DWI gradient std dev = 0.064428461 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15783 NET REACTION COORDINATE UP TO THIS POINT = 12.31730 # 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 6 0 -0.897710 0.334246 0.131772 2 6 0 1.311361 -0.552118 -0.163900 3 1 0 -0.564848 1.285155 0.527542 4 1 0 1.903083 -1.410710 -0.449334 5 7 0 -0.027413 -0.624024 -0.207719 6 1 0 -0.422893 -1.506939 -0.544843 7 6 0 2.038227 0.670945 0.261299 8 1 0 1.915298 0.861505 1.338125 9 1 0 3.114109 0.578018 0.063547 10 1 0 1.684416 1.564603 -0.275302 11 6 0 -2.363550 0.135431 -0.026035 12 1 0 -2.844488 -0.043152 0.947491 13 1 0 -2.827293 1.036040 -0.456286 14 1 0 -2.628201 -0.701332 -0.683532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.398553 0.000000 3 H 1.082432 2.715479 0.000000 4 H 3.350671 1.081105 3.783208 0.000000 5 N 1.338265 1.341420 2.115281 2.098587 0.000000 6 H 2.018222 2.016046 2.994320 2.329925 1.024498 7 C 2.958017 1.484928 2.687775 2.203759 2.482698 8 H 3.105849 2.149220 2.643416 2.891041 2.893191 9 H 4.019797 2.139822 3.774925 2.384254 3.374559 10 H 2.889093 2.152228 2.404545 2.988409 2.779391 11 C 1.487655 3.741217 2.205367 4.557839 2.463193 12 H 2.144241 4.331895 2.671613 5.134274 3.099651 13 H 2.135795 4.442544 2.479644 5.325702 3.264495 14 H 2.175257 3.976485 3.109704 4.592450 2.645085 6 7 8 9 10 6 H 0.000000 7 C 3.383808 0.000000 8 H 3.823903 1.100445 0.000000 9 H 4.150610 1.097845 1.772586 0.000000 10 H 3.734672 1.100793 1.775049 1.769799 0.000000 11 C 2.594742 4.443532 4.549358 5.496240 4.300081 12 H 3.199039 4.982138 4.860716 6.055748 4.958938 13 H 3.500818 4.931684 5.073711 5.981661 4.546169 14 H 2.351939 4.954937 5.212767 5.930344 4.888740 11 12 13 14 11 C 0.000000 12 H 1.100429 0.000000 13 H 1.100578 1.770746 0.000000 14 H 1.096592 1.772066 1.763446 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): 15.2287936 2.6015529 2.2864396 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 115.6651353963 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= 0.000012 -0.000519 0.000855 Rot= 1.000000 0.000635 0.000001 0.000010 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) = 0.237613636119E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=2.21D-02 Max=1.89D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.88D-03 Max=2.67D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.44D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.09D-04 Max=9.73D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.97D-05 Max=1.13D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.17D-06 Max=1.78D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.80D-07 Max=2.99D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 20 RMS=6.76D-08 Max=3.99D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.90D-09 Max=3.88D-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 6 -0.000085132 0.000238412 -0.000503842 2 6 0.000012534 0.000055690 -0.000055810 3 1 -0.000027843 -0.000009099 -0.000119107 4 1 -0.000005203 0.000002886 -0.000010912 5 7 -0.000013808 0.000177578 -0.000218392 6 1 -0.000002725 0.000012620 0.000006124 7 6 0.000140059 -0.000075971 0.000278017 8 1 -0.000065639 0.000021721 -0.000114498 9 1 -0.000130621 -0.000044818 0.000156639 10 1 0.000140253 -0.000109264 0.000029698 11 6 -0.000020972 -0.000201265 0.000392803 12 1 0.000075679 0.000029493 0.000006751 13 1 -0.000027328 -0.000082415 0.000038962 14 1 0.000010746 -0.000015569 0.000113567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503842 RMS 0.000141422 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 = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.100699659 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15776 NET REACTION COORDINATE UP TO THIS POINT = 12.47506 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897900 0.338507 0.122434 2 6 0 1.311262 -0.551466 -0.165283 3 1 0 -0.565140 1.294314 0.506127 4 1 0 1.902088 -1.410146 -0.452400 5 7 0 -0.027511 -0.621549 -0.211616 6 1 0 -0.423250 -1.505932 -0.544737 7 6 0 2.039457 0.668473 0.266418 8 1 0 1.892749 0.869717 1.338472 9 1 0 3.118922 0.563802 0.095447 10 1 0 1.706683 1.560483 -0.286240 11 6 0 -2.364369 0.131614 -0.018689 12 1 0 -2.834101 -0.038445 0.961886 13 1 0 -2.836959 1.025155 -0.453852 14 1 0 -2.631914 -0.713754 -0.663916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399006 0.000000 3 H 1.082366 2.716354 0.000000 4 H 3.350843 1.081130 3.784190 0.000000 5 N 1.338235 1.341407 2.115356 2.098384 0.000000 6 H 2.018010 2.015819 2.994300 2.329141 1.024555 7 C 2.959336 1.484885 2.689436 2.203685 2.482948 8 H 3.090089 2.149224 2.629506 2.899152 2.883408 9 H 4.023225 2.139962 3.778177 2.382707 3.376297 10 H 2.905872 2.152050 2.420717 2.981683 2.788237 11 C 1.487700 3.741437 2.205567 4.557168 2.462799 12 H 2.143746 4.326400 2.670608 5.129645 3.097429 13 H 2.136245 4.447105 2.480961 5.328157 3.265473 14 H 2.175409 3.977890 3.110127 4.592044 2.644993 6 7 8 9 10 6 H 0.000000 7 C 3.383923 0.000000 8 H 3.814975 1.100601 0.000000 9 H 4.152183 1.097922 1.772623 0.000000 10 H 3.742505 1.100842 1.775237 1.770163 0.000000 11 C 2.593497 4.445580 4.528767 5.501480 4.322813 12 H 3.199318 4.973427 4.828011 6.045817 4.973240 13 H 3.498665 4.942211 5.060309 5.998925 4.578139 14 H 2.349456 4.959614 5.195143 5.939772 4.913066 11 12 13 14 11 C 0.000000 12 H 1.100498 0.000000 13 H 1.100511 1.770753 0.000000 14 H 1.096606 1.772048 1.763512 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): 15.2520696 2.5999289 2.2853309 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 115.6595300821 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000003 -0.000438 0.000838 Rot= 1.000000 0.000699 0.000031 0.000022 Ang= 0.08 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) = 0.237129038769E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=2.21D-02 Max=1.89D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.88D-03 Max=2.68D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.43D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.08D-04 Max=9.66D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.94D-05 Max=1.14D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.15D-06 Max=1.81D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.80D-07 Max=2.80D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 20 RMS=6.75D-08 Max=4.14D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.87D-09 Max=3.89D-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 6 -0.000067640 0.000140173 -0.000327306 2 6 0.000023192 0.000051943 -0.000052402 3 1 -0.000022112 -0.000016121 -0.000079902 4 1 -0.000001940 0.000004410 -0.000011119 5 7 -0.000003496 0.000109001 -0.000171553 6 1 -0.000001652 0.000008966 0.000000543 7 6 0.000110590 0.000001714 0.000213604 8 1 -0.000044519 0.000018071 -0.000173236 9 1 -0.000195942 -0.000021120 0.000144434 10 1 0.000140221 -0.000142802 0.000059490 11 6 -0.000000952 -0.000126823 0.000283325 12 1 0.000058493 0.000034453 -0.000012821 13 1 -0.000011685 -0.000066980 0.000026887 14 1 0.000017441 0.000005114 0.000100056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327306 RMS 0.000108706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000137 at pt 15 Maximum DWI gradient std dev = 0.170023984 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15765 NET REACTION COORDINATE UP TO THIS POINT = 12.63271 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897870 0.341751 0.114635 2 6 0 1.311263 -0.550805 -0.167123 3 1 0 -0.565056 1.301419 0.488375 4 1 0 1.901638 -1.409004 -0.456601 5 7 0 -0.027499 -0.619574 -0.215697 6 1 0 -0.423428 -1.504948 -0.546039 7 6 0 2.039903 0.666455 0.271239 8 1 0 1.865826 0.881238 1.336734 9 1 0 3.122665 0.549081 0.131619 10 1 0 1.731246 1.555365 -0.300263 11 6 0 -2.364792 0.128576 -0.011703 12 1 0 -2.825170 -0.029998 0.975290 13 1 0 -2.844272 1.014656 -0.454418 14 1 0 -2.635163 -0.726374 -0.643005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399231 0.000000 3 H 1.082317 2.716796 0.000000 4 H 3.350925 1.081132 3.784699 0.000000 5 N 1.338212 1.341406 2.115396 2.098285 0.000000 6 H 2.017891 2.015718 2.994289 2.328762 1.024584 7 C 2.959808 1.484857 2.690007 2.203724 2.482967 8 H 3.069623 2.149389 2.608726 2.909045 2.871787 9 H 4.025913 2.140134 3.780552 2.381388 3.377857 10 H 2.925277 2.151758 2.441197 2.973375 2.798338 11 C 1.487705 3.741536 2.205604 4.556809 2.462577 12 H 2.143225 4.322780 2.667934 5.127834 3.097260 13 H 2.136610 4.449907 2.483126 5.328958 3.265258 14 H 2.175568 3.978890 3.110837 4.591655 2.644601 6 7 8 9 10 6 H 0.000000 7 C 3.383923 0.000000 8 H 3.805181 1.100779 0.000000 9 H 4.153677 1.098019 1.772646 0.000000 10 H 3.750805 1.100929 1.775477 1.770643 0.000000 11 C 2.592839 4.446426 4.503655 5.505411 4.347013 12 H 3.202856 4.964843 4.792331 6.035218 4.990124 13 H 3.495324 4.950048 5.040937 6.013695 4.609934 14 H 2.346776 4.963069 5.173267 5.948060 4.938556 11 12 13 14 11 C 0.000000 12 H 1.100567 0.000000 13 H 1.100470 1.770800 0.000000 14 H 1.096623 1.771982 1.763654 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): 15.2629890 2.5993065 2.2848868 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 115.6571783738 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000020 -0.000342 0.000787 Rot= 1.000000 0.000774 0.000070 0.000038 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) = 0.236778638878E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=2.21D-02 Max=1.89D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.87D-03 Max=2.68D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.43D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.08D-04 Max=9.60D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.92D-05 Max=1.15D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.14D-06 Max=1.84D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.79D-07 Max=2.54D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 20 RMS=6.74D-08 Max=4.26D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.84D-09 Max=3.89D-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 6 -0.000052534 0.000065287 -0.000178455 2 6 0.000032684 0.000052474 -0.000043997 3 1 -0.000015473 -0.000015309 -0.000045189 4 1 -0.000000064 0.000005821 -0.000010428 5 7 0.000004373 0.000057720 -0.000125490 6 1 -0.000000892 0.000005552 -0.000003619 7 6 0.000108867 0.000072784 0.000162691 8 1 -0.000011159 0.000006003 -0.000242424 9 1 -0.000273250 0.000005975 0.000126722 10 1 0.000142354 -0.000184536 0.000103582 11 6 -0.000001720 -0.000077115 0.000181117 12 1 0.000043098 0.000036755 -0.000032943 13 1 0.000000280 -0.000059128 0.000016964 14 1 0.000023434 0.000027718 0.000091470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273250 RMS 0.000095281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000247 at pt 15 Maximum DWI gradient std dev = 0.289678973 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15751 NET REACTION COORDINATE UP TO THIS POINT = 12.79022 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897689 0.343809 0.109051 2 6 0 1.311354 -0.550057 -0.169507 3 1 0 -0.564728 1.306075 0.475841 4 1 0 1.901674 -1.407175 -0.462224 5 7 0 -0.027391 -0.618042 -0.219863 6 1 0 -0.423419 -1.503792 -0.549099 7 6 0 2.039737 0.664888 0.275604 8 1 0 1.835976 0.895452 1.332658 9 1 0 3.124985 0.534288 0.170762 10 1 0 1.757750 1.549337 -0.316392 11 6 0 -2.364920 0.126344 -0.005477 12 1 0 -2.818809 -0.016030 0.987077 13 1 0 -2.848686 1.003910 -0.460358 14 1 0 -2.637720 -0.740082 -0.619930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399263 0.000000 3 H 1.082291 2.716870 0.000000 4 H 3.350930 1.081116 3.784815 0.000000 5 N 1.338193 1.341415 2.115410 2.098275 0.000000 6 H 2.017851 2.015722 2.994298 2.328720 1.024591 7 C 2.959612 1.484842 2.689694 2.203837 2.482824 8 H 3.045398 2.149704 2.581884 2.920276 2.858867 9 H 4.027654 2.140291 3.781892 2.380429 3.379042 10 H 2.947144 2.151348 2.465910 2.963604 2.809551 11 C 1.487674 3.741579 2.205476 4.556766 2.462542 12 H 2.142689 4.322166 2.662744 5.130177 3.100184 13 H 2.136902 4.450319 2.486813 5.327218 3.263169 14 H 2.175762 3.979218 3.112036 4.590858 2.643627 6 7 8 9 10 6 H 0.000000 7 C 3.383850 0.000000 8 H 3.795029 1.100928 0.000000 9 H 4.154893 1.098094 1.772565 0.000000 10 H 3.759421 1.101011 1.775684 1.771151 0.000000 11 C 2.592739 4.446351 4.475451 5.507861 4.372412 12 H 3.211101 4.957350 4.755760 6.024775 5.009421 13 H 3.489751 4.955124 5.017243 6.025247 4.640848 14 H 2.343373 4.965332 5.147963 5.954660 4.965252 11 12 13 14 11 C 0.000000 12 H 1.100658 0.000000 13 H 1.100486 1.770943 0.000000 14 H 1.096662 1.771868 1.763938 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): 15.2640090 2.5994452 2.2849313 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 115.6573139854 Hartrees. Integral buffers will 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\reactant\IRC.chk" B after Tr= -0.000031 -0.000245 0.000694 Rot= 1.000000 0.000860 0.000113 0.000055 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) = 0.236539439843E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=2.21D-02 Max=1.89D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.87D-03 Max=2.69D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.43D-04 Max=7.61D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.07D-04 Max=9.56D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.90D-05 Max=1.15D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.14D-06 Max=1.85D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=4.78D-07 Max=2.23D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 21 RMS=6.73D-08 Max=4.30D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=3.88D-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 6 -0.000041570 0.000015690 -0.000071616 2 6 0.000038760 0.000053992 -0.000031358 3 1 -0.000008792 -0.000009197 -0.000018747 4 1 0.000000299 0.000007183 -0.000008347 5 7 0.000008302 0.000025705 -0.000083093 6 1 -0.000000444 0.000003194 -0.000005535 7 6 0.000122401 0.000123801 0.000124536 8 1 0.000029166 -0.000012345 -0.000295652 9 1 -0.000336164 0.000032104 0.000098718 10 1 0.000136832 -0.000217499 0.000149463 11 6 -0.000027394 -0.000051846 0.000094577 12 1 0.000035391 0.000037907 -0.000064202 13 1 0.000013124 -0.000069769 0.000016509 14 1 0.000030088 0.000061079 0.000094746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336164 RMS 0.000098236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000336 at pt 21 Maximum DWI gradient std dev = 0.501224489 at pt 98 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15732 NET REACTION COORDINATE UP TO THIS POINT = 12.94755 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001220 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.085116 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.06146 -12.94755 2 -0.06144 -12.79022 3 -0.06140 -12.63271 4 -0.06135 -12.47506 5 -0.06129 -12.31730 6 -0.06121 -12.15947 7 -0.06111 -12.00160 8 -0.06099 -11.84371 9 -0.06086 -11.68580 10 -0.06070 -11.52789 11 -0.06052 -11.36998 12 -0.06033 -11.21206 13 -0.06011 -11.05413 14 -0.05988 -10.89621 15 -0.05963 -10.73829 16 -0.05936 -10.58036 17 -0.05907 -10.42243 18 -0.05876 -10.26451 19 -0.05844 -10.10658 20 -0.05809 -9.94865 21 -0.05773 -9.79072 22 -0.05735 -9.63279 23 -0.05696 -9.47486 24 -0.05655 -9.31694 25 -0.05612 -9.15901 26 -0.05567 -9.00108 27 -0.05521 -8.84315 28 -0.05473 -8.68522 29 -0.05424 -8.52729 30 -0.05373 -8.36936 31 -0.05320 -8.21143 32 -0.05266 -8.05351 33 -0.05210 -7.89558 34 -0.05153 -7.73765 35 -0.05095 -7.57972 36 -0.05034 -7.42180 37 -0.04972 -7.26387 38 -0.04909 -7.10594 39 -0.04844 -6.94802 40 -0.04777 -6.79010 41 -0.04709 -6.63217 42 -0.04639 -6.47425 43 -0.04567 -6.31633 44 -0.04493 -6.15841 45 -0.04418 -6.00049 46 -0.04340 -5.84257 47 -0.04260 -5.68465 48 -0.04178 -5.52673 49 -0.04094 -5.36881 50 -0.04007 -5.21089 51 -0.03917 -5.05297 52 -0.03826 -4.89505 53 -0.03731 -4.73713 54 -0.03633 -4.57921 55 -0.03533 -4.42129 56 -0.03430 -4.26338 57 -0.03324 -4.10546 58 -0.03214 -3.94754 59 -0.03102 -3.78962 60 -0.02986 -3.63171 61 -0.02868 -3.47379 62 -0.02746 -3.31588 63 -0.02620 -3.15797 64 -0.02492 -3.00006 65 -0.02360 -2.84216 66 -0.02224 -2.68427 67 -0.02084 -2.52638 68 -0.01940 -2.36849 69 -0.01792 -2.21062 70 -0.01640 -2.05274 71 -0.01483 -1.89487 72 -0.01322 -1.73699 73 -0.01158 -1.57911 74 -0.00992 -1.42121 75 -0.00828 -1.26331 76 -0.00667 -1.10540 77 -0.00514 -0.94749 78 -0.00374 -0.78958 79 -0.00249 -0.63167 80 -0.00146 -0.47376 81 -0.00067 -0.31585 82 -0.00017 -0.15795 83 0.00000 0.00000 84 -0.00018 0.15795 85 -0.00073 0.31585 86 -0.00167 0.47376 87 -0.00299 0.63167 88 -0.00467 0.78959 89 -0.00670 0.94751 90 -0.00903 1.10543 91 -0.01162 1.26335 92 -0.01444 1.42127 93 -0.01742 1.57919 94 -0.02052 1.73711 95 -0.02370 1.89503 96 -0.02691 2.05295 97 -0.03010 2.21087 98 -0.03323 2.36879 99 -0.03626 2.52670 100 -0.03915 2.68462 101 -0.04186 2.84253 102 -0.04436 3.00043 103 -0.04662 3.15831 104 -0.04864 3.31616 105 -0.05040 3.47398 106 -0.05191 3.63175 107 -0.05320 3.78948 108 -0.05430 3.94719 109 -0.05524 4.10493 110 -0.05605 4.26271 111 -0.05676 4.42053 112 -0.05736 4.57835 113 -0.05787 4.73618 114 -0.05831 4.89399 115 -0.05867 5.05179 116 -0.05896 5.20956 117 -0.05920 5.36729 118 -0.05939 5.52496 119 -0.05953 5.68250 120 -0.05963 5.83971 121 -0.05971 5.99643 122 -0.05978 6.15340 123 -0.05984 6.31091 124 -0.05990 6.46864 125 -0.05997 6.62644 126 -0.06003 6.78428 127 -0.06009 6.94214 128 -0.06015 7.10001 129 -0.06021 7.25789 130 -0.06026 7.41578 131 -0.06031 7.57366 132 -0.06036 7.73155 133 -0.06040 7.88944 134 -0.06043 8.04732 135 -0.06046 8.20518 136 -0.06048 8.36302 -------------------------------------------------------------------------- Total number of points: 135 Total number of gradient calculations: 136 Total number of Hessian calculations: 136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897689 0.343809 0.109051 2 6 0 1.311354 -0.550057 -0.169507 3 1 0 -0.564728 1.306075 0.475841 4 1 0 1.901674 -1.407175 -0.462224 5 7 0 -0.027391 -0.618042 -0.219863 6 1 0 -0.423419 -1.503792 -0.549099 7 6 0 2.039737 0.664888 0.275604 8 1 0 1.835976 0.895452 1.332658 9 1 0 3.124985 0.534288 0.170762 10 1 0 1.757750 1.549337 -0.316392 11 6 0 -2.364920 0.126344 -0.005477 12 1 0 -2.818809 -0.016030 0.987077 13 1 0 -2.848686 1.003910 -0.460358 14 1 0 -2.637720 -0.740082 -0.619930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399263 0.000000 3 H 1.082291 2.716870 0.000000 4 H 3.350930 1.081116 3.784815 0.000000 5 N 1.338193 1.341415 2.115410 2.098275 0.000000 6 H 2.017851 2.015722 2.994298 2.328720 1.024591 7 C 2.959612 1.484842 2.689694 2.203837 2.482824 8 H 3.045398 2.149704 2.581884 2.920276 2.858867 9 H 4.027654 2.140291 3.781892 2.380429 3.379042 10 H 2.947144 2.151348 2.465910 2.963604 2.809551 11 C 1.487674 3.741579 2.205476 4.556766 2.462542 12 H 2.142689 4.322166 2.662744 5.130177 3.100184 13 H 2.136902 4.450319 2.486813 5.327218 3.263169 14 H 2.175762 3.979218 3.112036 4.590858 2.643627 6 7 8 9 10 6 H 0.000000 7 C 3.383850 0.000000 8 H 3.795029 1.100928 0.000000 9 H 4.154893 1.098094 1.772565 0.000000 10 H 3.759421 1.101011 1.775684 1.771151 0.000000 11 C 2.592739 4.446351 4.475451 5.507861 4.372412 12 H 3.211101 4.957350 4.755760 6.024775 5.009421 13 H 3.489751 4.955124 5.017243 6.025247 4.640848 14 H 2.343373 4.965332 5.147963 5.954660 4.965252 11 12 13 14 11 C 0.000000 12 H 1.100658 0.000000 13 H 1.100486 1.770943 0.000000 14 H 1.096662 1.771868 1.763938 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): 15.2640090 2.5994452 2.2849313 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 Alpha occ. eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 Alpha occ. eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 Alpha virt. eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20320 Alpha virt. eigenvalues -- 0.21401 0.21651 0.22168 0.22602 0.23268 Alpha virt. eigenvalues -- 0.24520 0.24641 0.25331 0.26220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 1 1 C 1S 0.31290 0.35541 0.18819 0.35109 0.24065 2 1PX 0.13492 -0.16777 -0.12439 0.24657 0.10302 3 1PY -0.15591 -0.05877 0.07601 -0.05875 0.23392 4 1PZ -0.05350 -0.02490 0.02451 -0.01465 0.08899 5 2 C 1S 0.30633 -0.36914 0.19406 -0.31873 0.28963 6 1PX -0.21133 -0.00180 0.19037 0.05900 -0.14583 7 1PY 0.00089 -0.04582 0.17523 0.20017 0.01335 8 1PZ -0.00389 -0.01626 0.06589 0.07281 0.00298 9 3 H 1S 0.09187 0.10527 0.12060 0.17232 0.25516 10 4 H 1S 0.08844 -0.15057 0.07309 -0.22187 0.08926 11 5 N 1S 0.76864 -0.02219 -0.21574 0.01546 -0.11307 12 1PX 0.01016 -0.29969 0.01628 -0.34076 0.37282 13 1PY 0.03121 0.04891 0.13167 0.34235 0.38705 14 1PZ 0.01105 0.01145 0.04737 0.11722 0.14896 15 6 H 1S 0.27504 0.03578 -0.13514 -0.12300 -0.37538 16 7 C 1S 0.09143 -0.33928 0.56132 0.13995 -0.25740 17 1PX -0.05309 0.03302 -0.00218 0.01495 -0.17306 18 1PY -0.03497 0.06060 -0.01871 0.10077 -0.14900 19 1PZ -0.01357 0.02210 -0.00692 0.03567 -0.05654 20 8 H 1S 0.04057 -0.13963 0.25080 0.09406 -0.14607 21 9 H 1S 0.02319 -0.14491 0.25745 0.06139 -0.20480 22 10 H 1S 0.04283 -0.13889 0.25106 0.09850 -0.13922 23 11 C 1S 0.09496 0.50060 0.37075 -0.34559 0.00965 24 1PX 0.06342 0.07364 0.01090 0.18113 0.03119 25 1PY -0.01699 0.00025 0.02424 0.01219 0.10788 26 1PZ -0.00503 0.00139 0.00908 0.00997 0.04304 27 12 H 1S 0.03214 0.21212 0.16935 -0.19362 0.01491 28 13 H 1S 0.02744 0.21086 0.17488 -0.19673 0.03975 29 14 H 1S 0.05052 0.22212 0.15506 -0.19555 -0.07150 6 7 8 9 10 O O O O O Eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 1 1 C 1S 0.27707 0.11745 -0.00352 -0.00580 -0.05846 2 1PX -0.17060 -0.16814 -0.00863 0.00397 0.34465 3 1PY 0.07830 0.43481 -0.13497 -0.05335 0.06662 4 1PZ 0.02709 0.15745 0.34877 0.12040 0.02536 5 2 C 1S 0.21730 -0.17167 -0.00092 -0.00349 -0.08465 6 1PX 0.41357 -0.27029 -0.00574 0.00578 0.08472 7 1PY -0.25174 -0.08333 -0.11591 0.07225 -0.16754 8 1PZ -0.08106 -0.03417 0.32399 -0.22122 -0.04852 9 3 H 1S 0.15323 0.31320 -0.00628 -0.00782 0.07103 10 4 H 1S 0.39301 -0.14134 -0.00004 0.00226 0.08942 11 5 N 1S -0.12627 0.01295 0.00349 0.00652 0.09796 12 1PX -0.24113 0.21356 -0.01140 -0.00181 -0.09507 13 1PY -0.18465 -0.32793 -0.16858 0.03414 0.10755 14 1PZ -0.06945 -0.11085 0.47436 -0.07472 0.04189 15 6 H 1S 0.16461 0.17756 -0.00263 -0.00532 -0.03737 16 7 C 1S -0.06076 0.05272 0.00117 -0.00035 -0.02067 17 1PX 0.11486 0.02295 -0.00154 0.02994 0.44268 18 1PY -0.22091 0.29676 -0.11863 0.16831 -0.07367 19 1PZ -0.07680 0.10462 0.33119 -0.48540 -0.00324 20 8 H 1S -0.11368 0.13439 0.20445 -0.31321 -0.08171 21 9 H 1S 0.06886 0.01062 -0.01243 0.04023 0.31784 22 10 H 1S -0.12822 0.14771 -0.19021 0.27803 -0.13156 23 11 C 1S -0.11001 -0.04138 0.00273 0.00276 -0.01609 24 1PX 0.32507 0.11901 -0.01184 -0.02427 -0.43131 25 1PY 0.07262 0.29548 -0.13810 -0.16295 0.34403 26 1PZ 0.03581 0.11415 0.39721 0.50772 0.08267 27 12 H 1S -0.12295 -0.00801 0.26362 0.35577 0.14449 28 13 H 1S -0.11483 0.07205 -0.18321 -0.23653 0.30636 29 14 H 1S -0.15066 -0.23339 -0.07773 -0.11053 -0.16885 11 12 13 14 15 O O O O O Eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 1 1 C 1S 0.08591 0.00926 -0.00164 -0.00972 0.00080 2 1PX 0.00313 0.39728 -0.03505 -0.02275 0.01694 3 1PY 0.01787 0.27232 -0.08017 -0.28752 0.23477 4 1PZ 0.01291 0.13945 0.26077 -0.07545 -0.63484 5 2 C 1S -0.06100 -0.00225 -0.00273 0.03718 -0.00104 6 1PX -0.20027 0.20235 -0.02362 0.04989 -0.01097 7 1PY -0.38730 -0.11559 -0.01794 -0.38619 -0.22856 8 1PZ -0.13833 -0.02174 0.24843 -0.10220 0.64502 9 3 H 1S 0.05297 0.32535 0.00203 -0.20812 0.00016 10 4 H 1S 0.13713 0.15816 -0.05295 0.30652 -0.00021 11 5 N 1S -0.02175 -0.06108 0.00544 -0.01631 0.00044 12 1PX 0.20258 -0.17426 0.01151 -0.09470 0.00022 13 1PY 0.11102 -0.11891 -0.21533 0.14152 -0.00176 14 1PZ 0.05340 0.00036 0.54948 0.12771 -0.00049 15 6 H 1S -0.17242 0.16492 0.00968 -0.15220 0.00208 16 7 C 1S -0.03086 -0.02193 0.00616 -0.02968 -0.00035 17 1PX 0.43594 -0.27521 0.04357 -0.21590 0.00260 18 1PY 0.26597 0.14558 0.07182 0.45340 0.03275 19 1PZ 0.09665 0.00945 -0.41588 0.10229 -0.09679 20 8 H 1S 0.03567 0.06642 -0.30170 0.16273 -0.11780 21 9 H 1S 0.27599 -0.23071 0.06109 -0.23204 0.00934 22 10 H 1S 0.02302 0.13943 0.21207 0.26412 0.10843 23 11 C 1S 0.01023 -0.06238 0.00135 0.02175 0.00061 24 1PX 0.12486 -0.37541 0.03318 0.02255 -0.00283 25 1PY -0.39152 -0.27772 0.10085 0.25926 -0.04136 26 1PZ -0.13981 -0.11621 -0.30611 0.04343 0.10262 27 12 H 1S -0.08876 0.03220 -0.23944 0.00819 0.12432 28 13 H 1S -0.22405 -0.03822 0.15338 0.15130 -0.09033 29 14 H 1S 0.27472 0.27358 0.06900 -0.18687 -0.03345 16 17 18 19 20 V V V V V Eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20320 1 1 C 1S 0.00127 -0.23320 -0.25343 -0.10237 -0.03237 2 1PX 0.01394 -0.24538 0.38020 0.43910 -0.08721 3 1PY 0.19067 0.29279 0.16990 -0.06953 0.22406 4 1PZ -0.51372 0.10290 0.07192 -0.01203 0.07195 5 2 C 1S -0.00128 -0.23095 0.00629 -0.24192 -0.16866 6 1PX 0.01176 0.41690 0.26127 -0.06799 -0.21298 7 1PY 0.18046 0.00479 0.24557 -0.39125 -0.12263 8 1PZ -0.50920 0.01080 0.09141 -0.13953 -0.04867 9 3 H 1S -0.00116 0.02711 -0.13286 0.01749 -0.21813 10 4 H 1S -0.00077 0.04606 0.09656 -0.14375 0.15779 11 5 N 1S 0.00181 0.56191 -0.00382 -0.01313 -0.00686 12 1PX -0.01174 0.00667 0.17178 0.08562 -0.12102 13 1PY -0.21127 -0.00155 0.20001 -0.17917 0.23643 14 1PZ 0.58152 -0.00301 0.07599 -0.06495 0.08640 15 6 H 1S -0.00102 -0.47278 0.32703 -0.15942 0.17049 16 7 C 1S 0.00040 0.01854 -0.11313 0.15747 0.06651 17 1PX -0.00054 -0.00146 0.15870 -0.21669 -0.20573 18 1PY -0.00870 -0.01179 0.25682 -0.40922 -0.16818 19 1PZ 0.02009 -0.00428 0.09534 -0.14814 -0.06908 20 8 H 1S 0.08094 0.01371 -0.03720 0.07826 0.01152 21 9 H 1S -0.00691 -0.08541 -0.05028 0.02685 0.13959 22 10 H 1S -0.07409 0.02270 -0.03470 0.08480 -0.00869 23 11 C 1S 0.00125 0.04206 0.16732 0.12258 -0.04770 24 1PX -0.00014 0.03979 0.49353 0.39220 -0.04359 25 1PY -0.00745 0.00051 0.08436 -0.01417 0.42616 26 1PZ 0.00984 -0.00272 0.04480 -0.00604 0.20470 27 12 H 1S 0.08620 -0.03325 0.05395 0.08862 -0.13056 28 13 H 1S -0.06202 -0.06772 0.04659 0.11494 -0.27948 29 14 H 1S -0.02479 0.04566 0.08412 -0.02195 0.49275 21 22 23 24 25 V V V V V Eigenvalues -- 0.21401 0.21651 0.22168 0.22602 0.23268 1 1 C 1S -0.23843 -0.02807 0.09305 -0.01039 0.34270 2 1PX -0.06564 0.00025 -0.18188 -0.00953 0.07295 3 1PY 0.12168 0.02067 0.17467 -0.00038 -0.08954 4 1PZ 0.04919 -0.08473 0.06255 -0.00934 -0.03166 5 2 C 1S -0.11621 0.00275 -0.30852 -0.00831 -0.18402 6 1PX -0.28984 -0.01073 0.04603 -0.00447 0.35342 7 1PY 0.11350 0.01417 -0.11290 0.02890 -0.05981 8 1PZ 0.03553 -0.01118 -0.03724 -0.08246 -0.01660 9 3 H 1S 0.10283 0.03358 -0.21147 0.00984 -0.20766 10 4 H 1S 0.36720 0.01274 0.12250 0.00837 -0.08934 11 5 N 1S 0.02572 0.00439 0.01660 -0.00063 0.01987 12 1PX -0.25298 -0.01627 0.21443 -0.00021 0.43833 13 1PY 0.09549 -0.01431 0.34493 0.00300 -0.09943 14 1PZ 0.02657 0.02470 0.12682 0.03129 -0.02640 15 6 H 1S -0.01925 -0.01805 0.38140 0.01116 0.06027 16 7 C 1S 0.00858 -0.00325 0.04629 -0.00129 0.07618 17 1PX -0.38180 -0.01397 0.06765 -0.00072 -0.37176 18 1PY 0.10696 0.01299 -0.28366 -0.23243 0.20412 19 1PZ 0.03547 -0.00238 -0.11534 0.60736 0.08180 20 8 H 1S -0.16051 0.00030 0.15431 -0.54327 -0.22589 21 9 H 1S 0.42119 0.01894 -0.17097 0.03125 0.32976 22 10 H 1S -0.20365 -0.01813 0.15729 0.52107 -0.24767 23 11 C 1S 0.05940 0.00477 0.05548 0.00346 0.01352 24 1PX 0.11694 0.00675 -0.14863 -0.00339 -0.15894 25 1PY -0.22853 -0.26780 -0.28984 -0.00174 0.00762 26 1PZ -0.13467 0.58725 -0.10970 0.00719 0.01063 27 12 H 1S 0.09745 -0.58073 -0.02920 -0.00945 -0.06698 28 13 H 1S 0.13511 0.47046 0.09217 0.00001 -0.06051 29 14 H 1S -0.26684 0.11024 -0.34215 -0.00095 -0.02258 26 27 28 29 V V V V Eigenvalues -- 0.24520 0.24641 0.25331 0.26220 1 1 C 1S -0.01521 -0.27808 0.13984 -0.21564 2 1PX 0.07426 -0.02138 0.23168 -0.15109 3 1PY -0.34173 -0.12199 0.25707 -0.10691 4 1PZ -0.12437 -0.04590 0.10026 -0.04402 5 2 C 1S -0.38524 0.13477 0.09009 -0.01033 6 1PX -0.08572 0.12345 -0.18036 0.01768 7 1PY 0.27821 -0.14162 0.01235 -0.23659 8 1PZ 0.09805 -0.04712 0.00078 -0.08350 9 3 H 1S 0.30787 0.32852 -0.36716 0.29833 10 4 H 1S 0.52327 -0.26489 0.03650 -0.15357 11 5 N 1S -0.03250 -0.00212 -0.02187 0.00159 12 1PX 0.25367 -0.01741 -0.20567 0.01668 13 1PY -0.15933 0.16385 -0.15216 0.22451 14 1PZ -0.05189 0.05844 -0.05979 0.08140 15 6 H 1S -0.03852 0.13810 -0.15934 0.16646 16 7 C 1S 0.08531 -0.19741 0.28101 0.53921 17 1PX 0.10912 -0.10484 0.11778 0.03231 18 1PY -0.07716 -0.01175 0.07664 0.11103 19 1PZ -0.03604 -0.01320 0.03483 0.03721 20 8 H 1S -0.00065 0.10551 -0.17608 -0.34481 21 9 H 1S -0.17038 0.20809 -0.24197 -0.30676 22 10 H 1S -0.00416 0.08442 -0.16060 -0.35278 23 11 C 1S 0.14895 0.46104 0.41279 -0.07625 24 1PX -0.07851 -0.11920 -0.09109 0.03597 25 1PY 0.13169 0.07658 -0.02857 0.01538 26 1PZ 0.04808 0.02182 -0.00561 0.00189 27 12 H 1S -0.13375 -0.31577 -0.25532 0.04885 28 13 H 1S -0.18498 -0.35779 -0.24190 0.03887 29 14 H 1S 0.00927 -0.22171 -0.24553 0.04615 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08482 2 1PX -0.02474 0.93871 3 1PY 0.11424 0.09600 1.06217 4 1PZ 0.04018 0.02369 -0.11586 1.34169 5 2 C 1S -0.00328 -0.01774 -0.00044 0.00003 1.08445 6 1PX 0.03354 0.06214 -0.06518 -0.01132 0.10921 7 1PY -0.02006 -0.00870 -0.05532 0.19234 -0.05057 8 1PZ -0.00559 0.01384 0.19825 -0.52566 -0.01715 9 3 H 1S 0.59101 0.25660 0.68330 0.25984 -0.01299 10 4 H 1S 0.05780 0.05656 -0.05746 -0.02012 0.59667 11 5 N 1S 0.25742 0.31080 -0.34702 -0.11893 0.25394 12 1PX -0.29923 -0.18056 0.35260 0.10859 0.47396 13 1PY 0.35423 0.37323 -0.22098 -0.31938 0.05299 14 1PZ 0.11988 0.11320 -0.32312 0.56940 0.02867 15 6 H 1S -0.00661 -0.04753 0.07542 0.02570 -0.02354 16 7 C 1S -0.02233 -0.01313 -0.00400 -0.00107 0.24666 17 1PX 0.00743 -0.00373 0.00784 0.00124 -0.26889 18 1PY 0.00739 0.01485 -0.02095 -0.01922 -0.41020 19 1PZ 0.00414 0.00513 -0.01813 0.02735 -0.15053 20 8 H 1S 0.00159 0.00570 -0.03416 0.07248 0.01015 21 9 H 1S 0.00352 -0.00353 0.01958 0.00112 -0.01467 22 10 H 1S 0.00275 0.01220 0.01874 -0.07332 0.01185 23 11 C 1S 0.24811 -0.41325 -0.08940 -0.04280 0.02813 24 1PX 0.51116 -0.66373 -0.15037 -0.07455 0.05290 25 1PY 0.05360 -0.11176 0.07689 -0.02089 -0.00537 26 1PZ 0.03144 -0.05699 -0.01975 0.11717 -0.00164 27 12 H 1S -0.00088 -0.00887 0.01085 -0.00695 -0.00489 28 13 H 1S -0.00741 -0.02074 0.01231 0.01064 -0.00896 29 14 H 1S 0.01502 0.02495 -0.00553 0.00314 0.00559 6 7 8 9 10 6 1PX 0.88243 7 1PY -0.02749 1.11032 8 1PZ -0.01804 -0.10315 1.36351 9 3 H 1S 0.01166 0.00013 -0.00043 0.81512 10 4 H 1S 0.39761 -0.62835 -0.21573 0.00547 0.83208 11 5 N 1S -0.48484 0.00286 -0.00738 -0.01991 -0.03717 12 1PX -0.63852 -0.01723 -0.03157 0.00960 -0.01356 13 1PY -0.05890 0.18542 -0.17848 -0.00724 -0.00341 14 1PZ -0.04748 -0.17445 0.61043 -0.00232 -0.00127 15 6 H 1S 0.08107 0.00216 0.00332 0.10044 -0.01127 16 7 C 1S 0.18584 0.35738 0.13047 0.00393 -0.00827 17 1PX -0.07794 -0.31788 -0.11670 -0.01734 0.00146 18 1PY -0.29603 -0.44495 -0.21368 0.00157 0.02090 19 1PZ -0.10923 -0.21319 0.05876 0.00100 0.00756 20 8 H 1S -0.00827 0.00008 -0.00955 0.01450 0.03723 21 9 H 1S 0.03123 0.00072 0.00111 0.00088 -0.01629 22 10 H 1S -0.01143 -0.00644 0.00681 0.01878 0.04257 23 11 C 1S -0.04298 0.00295 0.00124 -0.01245 -0.00606 24 1PX -0.08052 0.00356 -0.00079 -0.01875 -0.01374 25 1PY 0.01115 0.00612 -0.01286 -0.00718 0.00171 26 1PZ 0.00296 -0.00959 0.02915 -0.00146 0.00011 27 12 H 1S 0.00913 -0.02528 0.06982 0.00845 0.00436 28 13 H 1S 0.02086 0.01707 -0.05015 -0.00742 0.00743 29 14 H 1S -0.01328 0.00835 -0.01936 0.06110 -0.00439 11 12 13 14 15 11 5 N 1S 1.36226 12 1PX -0.00958 1.07745 13 1PY -0.02674 0.01781 1.12675 14 1PZ -0.00937 0.00369 -0.03654 1.21797 15 6 H 1S 0.50866 -0.31097 -0.69925 -0.26018 0.78295 16 7 C 1S -0.00634 -0.00719 -0.01278 -0.00439 0.04593 17 1PX 0.03833 0.02442 -0.00171 0.00053 -0.06196 18 1PY -0.00448 0.00480 -0.00321 0.02232 -0.06596 19 1PZ -0.00083 0.00321 0.02200 -0.05548 -0.02462 20 8 H 1S -0.00856 -0.00262 0.02073 -0.06610 0.00346 21 9 H 1S 0.04922 0.04979 0.00561 0.00905 -0.02564 22 10 H 1S -0.01330 -0.00974 -0.02483 0.05817 0.00639 23 11 C 1S -0.01898 0.01684 0.00964 0.00391 -0.01482 24 1PX -0.03578 0.01167 -0.01724 -0.00411 -0.02204 25 1PY 0.03658 -0.00671 -0.00476 0.01857 -0.02802 26 1PZ 0.01399 -0.00185 0.01315 -0.04688 -0.01007 27 12 H 1S 0.02036 -0.01099 0.04110 -0.06207 -0.00115 28 13 H 1S 0.03990 -0.02611 0.00756 0.05824 -0.00897 29 14 H 1S -0.03060 0.01308 -0.01903 0.01271 0.03887 16 17 18 19 20 16 7 C 1S 1.06728 17 1PX 0.02736 1.11795 18 1PY 0.04833 -0.06711 1.05205 19 1PZ 0.01795 -0.02408 -0.03670 1.13911 20 8 H 1S 0.49890 -0.17555 0.15625 0.81326 0.85769 21 9 H 1S 0.50137 0.83291 -0.13126 -0.09186 0.02230 22 10 H 1S 0.49845 -0.23728 0.66445 -0.46871 0.01843 23 11 C 1S 0.00270 0.00041 0.00156 0.00015 0.00051 24 1PX 0.00721 -0.00181 -0.00137 -0.00114 0.00096 25 1PY 0.00193 -0.00163 -0.00113 0.00020 0.00222 26 1PZ 0.00111 -0.00100 -0.00031 -0.00161 -0.00428 27 12 H 1S -0.00077 -0.00016 0.00248 -0.00361 -0.00954 28 13 H 1S -0.00017 -0.00156 0.00082 0.00346 0.00801 29 14 H 1S -0.00175 0.00180 -0.00230 0.00078 0.00189 21 22 23 24 25 21 9 H 1S 0.85648 22 10 H 1S 0.02331 0.85750 23 11 C 1S 0.00225 0.00046 1.07031 24 1PX 0.00383 0.00017 -0.04797 1.01615 25 1PY -0.00251 -0.00164 -0.00637 -0.02911 1.15748 26 1PZ -0.00067 0.00424 -0.00108 -0.01545 -0.00918 27 12 H 1S -0.00043 0.00988 0.49867 -0.32277 -0.10893 28 13 H 1S -0.00344 -0.00552 0.49694 -0.34613 0.68934 29 14 H 1S 0.00301 -0.00366 0.50111 -0.17391 -0.68006 26 27 28 29 26 1PZ 1.15587 27 12 H 1S 0.77486 0.85263 28 13 H 1S -0.35164 0.02242 0.84813 29 14 H 1S -0.47886 0.02038 0.02687 0.86869 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08482 2 1PX 0.00000 0.93871 3 1PY 0.00000 0.00000 1.06217 4 1PZ 0.00000 0.00000 0.00000 1.34169 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08445 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 1PX 0.88243 7 1PY 0.00000 1.11032 8 1PZ 0.00000 0.00000 1.36351 9 3 H 1S 0.00000 0.00000 0.00000 0.81512 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83208 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 N 1S 1.36226 12 1PX 0.00000 1.07745 13 1PY 0.00000 0.00000 1.12675 14 1PZ 0.00000 0.00000 0.00000 1.21797 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78295 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 7 C 1S 1.06728 17 1PX 0.00000 1.11795 18 1PY 0.00000 0.00000 1.05205 19 1PZ 0.00000 0.00000 0.00000 1.13911 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85769 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 9 H 1S 0.85648 22 10 H 1S 0.00000 0.85750 23 11 C 1S 0.00000 0.00000 1.07031 24 1PX 0.00000 0.00000 0.00000 1.01615 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15748 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 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 1PZ 1.15587 27 12 H 1S 0.00000 0.85263 28 13 H 1S 0.00000 0.00000 0.84813 29 14 H 1S 0.00000 0.00000 0.00000 0.86869 Gross orbital populations: 1 1 1 C 1S 1.08482 2 1PX 0.93871 3 1PY 1.06217 4 1PZ 1.34169 5 2 C 1S 1.08445 6 1PX 0.88243 7 1PY 1.11032 8 1PZ 1.36351 9 3 H 1S 0.81512 10 4 H 1S 0.83208 11 5 N 1S 1.36226 12 1PX 1.07745 13 1PY 1.12675 14 1PZ 1.21797 15 6 H 1S 0.78295 16 7 C 1S 1.06728 17 1PX 1.11795 18 1PY 1.05205 19 1PZ 1.13911 20 8 H 1S 0.85769 21 9 H 1S 0.85648 22 10 H 1S 0.85750 23 11 C 1S 1.07031 24 1PX 1.01615 25 1PY 1.15748 26 1PZ 1.15587 27 12 H 1S 0.85263 28 13 H 1S 0.84813 29 14 H 1S 0.86869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.440708 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.815121 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832084 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 4.784426 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.782945 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 N 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 4.376390 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857693 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857496 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399810 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852632 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 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 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 H 0.000000 0.000000 13 H 0.848133 0.000000 14 H 0.000000 0.868689 Mulliken charges: 1 1 C -0.427394 2 C -0.440708 3 H 0.184879 4 H 0.167916 5 N 0.215574 6 H 0.217055 7 C -0.376390 8 H 0.142307 9 H 0.143521 10 H 0.142504 11 C -0.399810 12 H 0.147368 13 H 0.151867 14 H 0.131311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.242515 2 C -0.272792 5 N 0.432629 7 C 0.051942 11 C 0.030735 APT charges: 1 1 C -0.427394 2 C -0.440708 3 H 0.184879 4 H 0.167916 5 N 0.215574 6 H 0.217055 7 C -0.376390 8 H 0.142307 9 H 0.143521 10 H 0.142504 11 C -0.399810 12 H 0.147368 13 H 0.151867 14 H 0.131311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.242515 2 C -0.272792 5 N 0.432629 7 C 0.051942 11 C 0.030735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8543 Y= -1.1906 Z= -0.4412 Tot= 1.5304 N-N= 1.156573139854D+02 E-N=-1.936070216979D+02 KE=-1.856882511653D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.192988 -1.031224 2 O -0.979095 -0.989949 3 O -0.934416 -0.947601 4 O -0.822683 -0.795679 5 O -0.738661 -0.709266 6 O -0.631068 -0.615621 7 O -0.592979 -0.556629 8 O -0.543410 -0.521547 9 O -0.506166 -0.515042 10 O -0.496558 -0.483585 11 O -0.483402 -0.463963 12 O -0.465333 -0.460049 13 O -0.449810 -0.443809 14 O -0.445244 -0.451705 15 O -0.263924 -0.298745 16 V 0.040299 -0.221964 17 V 0.104969 -0.222978 18 V 0.162630 -0.175793 19 V 0.176056 -0.161177 20 V 0.203202 -0.198832 21 V 0.214014 -0.205899 22 V 0.216506 -0.213901 23 V 0.221681 -0.179821 24 V 0.226016 -0.215506 25 V 0.232678 -0.158956 26 V 0.245204 -0.189971 27 V 0.246410 -0.229226 28 V 0.253310 -0.199190 29 V 0.262203 -0.208588 Total kinetic energy from orbitals=-1.856882511653D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.510 -12.593 25.371 -3.760 4.480 13.990 This type of calculation cannot be archived. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 6 minutes 49.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:30:47 2018.