Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Per icyclic\Trans\TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.00156 -0.16393 0.00404 H -0.34558 -1.02221 0.44237 C 2.31232 0.66429 -0.5716 H 2.86005 0.3228 -1.46312 H 2.63176 1.69805 -0.36977 H 2.65221 0.05082 0.27106 C -2.35285 0.72766 0.11293 H -2.62105 1.72319 -0.27233 H -2.57428 0.00392 -0.68024 H -3.03262 0.50906 0.95052 C 0.84503 0.60649 -0.80528 C -0.93769 0.70717 0.56884 H 0.44834 1.19242 -1.62462 H -0.65703 1.4009 1.35111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0243 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4869 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 155.8718 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 96.9702 calculate D2E/DX2 analytically ! ! A3 A(11,1,12) 107.158 calculate D2E/DX2 analytically ! ! A4 A(4,3,5) 107.1883 calculate D2E/DX2 analytically ! ! A5 A(4,3,6) 107.1385 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 110.5921 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 107.1361 calculate D2E/DX2 analytically ! ! A8 A(5,3,11) 110.5931 calculate D2E/DX2 analytically ! ! A9 A(6,3,11) 113.8892 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 107.1361 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 107.1884 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 110.5915 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 107.1394 calculate D2E/DX2 analytically ! ! A14 A(9,7,12) 113.8885 calculate D2E/DX2 analytically ! ! A15 A(10,7,12) 110.5936 calculate D2E/DX2 analytically ! ! A16 A(1,11,3) 121.6732 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 120.97 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 117.3548 calculate D2E/DX2 analytically ! ! A19 A(1,12,7) 121.56 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 121.0851 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 117.3524 calculate D2E/DX2 analytically ! ! D1 D(2,1,11,3) -58.9467 calculate D2E/DX2 analytically ! ! D2 D(2,1,11,13) 121.576 calculate D2E/DX2 analytically ! ! D3 D(12,1,11,3) 121.0599 calculate D2E/DX2 analytically ! ! D4 D(12,1,11,13) -58.4174 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,7) -73.2824 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,14) 107.3093 calculate D2E/DX2 analytically ! ! D7 D(11,1,12,7) 106.7149 calculate D2E/DX2 analytically ! ! D8 D(11,1,12,14) -72.6935 calculate D2E/DX2 analytically ! ! D9 D(4,3,11,1) 121.1956 calculate D2E/DX2 analytically ! ! D10 D(4,3,11,13) -59.3089 calculate D2E/DX2 analytically ! ! D11 D(5,3,11,1) -120.2232 calculate D2E/DX2 analytically ! ! D12 D(5,3,11,13) 59.2723 calculate D2E/DX2 analytically ! ! D13 D(6,3,11,1) 0.485 calculate D2E/DX2 analytically ! ! D14 D(6,3,11,13) 179.9804 calculate D2E/DX2 analytically ! ! D15 D(8,7,12,1) -120.1785 calculate D2E/DX2 analytically ! ! D16 D(8,7,12,14) 59.2511 calculate D2E/DX2 analytically ! ! D17 D(9,7,12,1) 0.528 calculate D2E/DX2 analytically ! ! D18 D(9,7,12,14) 179.9575 calculate D2E/DX2 analytically ! ! D19 D(10,7,12,1) 121.2403 calculate D2E/DX2 analytically ! ! D20 D(10,7,12,14) -59.3302 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001558 -0.163934 0.004043 2 1 0 -0.345584 -1.022214 0.442372 3 6 0 2.312325 0.664293 -0.571597 4 1 0 2.860051 0.322799 -1.463119 5 1 0 2.631761 1.698049 -0.369766 6 1 0 2.652208 0.050817 0.271063 7 6 0 -2.352847 0.727664 0.112930 8 1 0 -2.621045 1.723192 -0.272330 9 1 0 -2.574284 0.003923 -0.680235 10 1 0 -3.032623 0.509063 0.950515 11 6 0 0.845031 0.606488 -0.805279 12 6 0 -0.937689 0.707168 0.568840 13 1 0 0.448339 1.192417 -1.624619 14 1 0 -0.657028 1.400901 1.351108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024346 0.000000 3 C 2.521302 3.307101 0.000000 4 H 3.249685 3.964348 1.100651 0.000000 5 H 3.244177 4.113877 1.100648 1.771679 0.000000 6 H 2.672707 3.188652 1.096335 1.767642 1.767612 7 C 2.519926 2.683228 4.715551 5.460966 5.101075 8 H 3.242789 3.636727 5.054599 5.781133 5.253771 9 H 2.670464 2.698205 4.932224 5.499690 5.483554 10 H 3.248844 3.134198 5.559621 6.370551 5.936504 11 C 1.400000 2.372102 1.486909 2.138583 2.138593 12 C 1.400000 1.832306 3.444564 4.324283 3.821492 13 H 2.166066 3.131670 2.205042 2.568788 2.568590 14 H 2.167263 2.606585 3.613370 4.631633 3.723687 6 7 8 9 10 6 H 0.000000 7 C 5.053088 0.000000 8 H 5.558715 1.100651 0.000000 9 H 5.312569 1.096333 1.767614 0.000000 10 H 5.743600 1.100650 1.771681 1.767650 0.000000 11 C 2.175586 3.329296 3.680319 3.474254 4.257758 12 C 3.661533 1.486925 2.138589 2.175589 2.138614 13 H 3.123123 3.328921 3.395810 3.382400 4.383535 14 H 3.733667 2.205024 2.568421 3.123103 2.568910 11 12 13 14 11 C 0.000000 12 C 2.253093 0.000000 13 H 1.082587 2.639659 0.000000 14 H 2.745411 1.082579 3.181234 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015738 0.616377 -0.339035 2 1 0 0.404113 1.502385 -0.635683 3 6 0 -2.384483 -0.084699 0.165451 4 1 0 -3.111778 -0.329122 -0.623683 5 1 0 -2.640443 -0.695864 1.044307 6 1 0 -2.548057 0.963454 0.442161 7 6 0 2.320829 -0.287930 -0.069396 8 1 0 2.515534 -1.322079 0.253188 9 1 0 2.360976 -0.278310 -1.164951 10 1 0 3.158338 0.328438 0.291297 11 6 0 -0.999903 -0.378131 -0.290331 12 6 0 1.032833 0.200732 0.490265 13 1 0 -0.776267 -1.397729 -0.577386 14 1 0 0.932096 0.214351 1.568061 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6350085 2.3289516 2.2861059 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 -0.029741069910 1.164784590634 -0.640682652973 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.763663526227 2.839095613351 -1.201267658178 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -4.506019407472 -0.160057490887 0.312656455787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -5.880407347031 -0.621951353227 -1.178590897255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -4.989713671053 -1.314991955102 1.973453862518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -4.815129023899 1.820664892209 0.835562403457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 4.385731829026 -0.544109650581 -0.131138539016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 4.753669530084 -2.498367031805 0.478455110871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 4.461598628255 -0.525930624807 -2.201439126929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 19 - 19 5.968394031360 0.620657213462 0.550471188115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 20 - 23 -1.889543737329 -0.714563827418 -0.548646558554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 1.951771040868 0.379329450003 0.926466712565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -1.466932428959 -2.641324943073 -1.091101237270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 1.761405893825 0.405065167853 2.963206500788 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 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 114.6644635835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.116274582532 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0063 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.21D-02 Max=1.77D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.61D-03 Max=2.44D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=9.15D-04 Max=9.00D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.88D-04 Max=1.70D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=3.55D-05 Max=2.03D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=6.20D-06 Max=2.88D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=8.27D-07 Max=4.08D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 34 RMS=1.38D-07 Max=7.63D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 9 RMS=2.30D-08 Max=1.32D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=1.78D-08 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15991 -0.97412 -0.92700 -0.79247 -0.72671 Alpha occ. eigenvalues -- -0.62552 -0.58404 -0.53441 -0.51154 -0.50261 Alpha occ. eigenvalues -- -0.49548 -0.47236 -0.45107 -0.34474 -0.26089 Alpha virt. eigenvalues -- 0.00073 0.09514 0.16598 0.18720 0.19474 Alpha virt. eigenvalues -- 0.20626 0.20982 0.22345 0.22439 0.22927 Alpha virt. eigenvalues -- 0.24619 0.25099 0.25985 0.26310 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15991 -0.97412 -0.92700 -0.79247 -0.72671 1 1 N 1S 0.75911 -0.04623 -0.24239 -0.07536 -0.22325 2 1PX 0.05125 -0.21512 0.03619 -0.31009 0.18569 3 1PY -0.06864 -0.08661 -0.04515 -0.39660 -0.22747 4 1PZ 0.06960 -0.01346 0.01990 -0.00622 0.31080 5 2 H 1S 0.25818 -0.09254 -0.08615 -0.28081 -0.21143 6 3 C 1S 0.09103 0.56936 0.30961 -0.31415 0.00886 7 1PX 0.05975 0.07186 -0.00797 0.21723 -0.00621 8 1PY 0.00795 -0.02120 -0.02053 -0.04804 -0.04752 9 1PZ -0.01173 -0.02810 -0.00038 -0.07208 0.03805 10 4 H 1S 0.02841 0.24709 0.14578 -0.18821 -0.00230 11 5 H 1S 0.03095 0.24478 0.14718 -0.18728 0.03869 12 6 H 1S 0.04401 0.24051 0.13053 -0.19810 -0.01734 13 7 C 1S 0.11086 -0.28698 0.60989 0.10633 -0.22216 14 1PX -0.06701 0.04048 -0.00954 0.04466 -0.23592 15 1PY 0.02557 -0.02450 0.00204 -0.06125 0.06880 16 1PZ 0.00054 -0.01332 0.02718 -0.00719 0.15597 17 8 H 1S 0.03661 -0.11772 0.28072 0.08425 -0.13492 18 9 H 1S 0.05496 -0.12527 0.26536 0.05286 -0.19966 19 10 H 1S 0.03603 -0.12454 0.27990 0.04790 -0.15339 20 11 C 1S 0.30267 0.41028 0.08160 0.45776 0.01042 21 1PX 0.14201 -0.17196 -0.14021 0.20833 0.02613 22 1PY 0.12752 0.02568 -0.06699 -0.03540 -0.14295 23 1PZ 0.00996 0.03616 0.03579 -0.07442 0.10282 24 12 C 1S 0.33719 -0.23696 0.24689 -0.09622 0.53040 25 1PX -0.15499 -0.07597 0.23537 0.01316 -0.11504 26 1PY 0.05476 -0.01536 -0.09622 -0.15942 -0.00419 27 1PZ -0.13238 0.05479 0.00201 0.03108 0.18513 28 13 H 1S 0.09709 0.15734 0.05649 0.27052 0.07033 29 14 H 1S 0.10125 -0.07961 0.11192 -0.02900 0.36843 6 7 8 9 10 O O O O O Eigenvalues -- -0.62552 -0.58404 -0.53441 -0.51154 -0.50261 1 1 N 1S 0.07682 0.01463 -0.03263 -0.10576 -0.00581 2 1PX -0.35197 -0.25826 0.04812 0.07697 -0.03542 3 1PY -0.22109 0.39597 0.11622 -0.03484 0.03752 4 1PZ 0.13972 -0.11092 0.36369 0.08569 -0.25984 5 2 H 1S -0.22215 0.21735 -0.01322 -0.05311 0.08627 6 3 C 1S 0.05276 -0.05114 -0.00701 0.01793 0.00537 7 1PX -0.08874 0.29640 0.36363 0.33410 0.20288 8 1PY 0.31335 0.01236 -0.13873 0.31707 0.08043 9 1PZ 0.11978 -0.15237 0.35848 -0.26594 0.49308 10 4 H 1S -0.03787 -0.08620 -0.33119 -0.06507 -0.36480 11 5 H 1S -0.01266 -0.15584 0.18916 -0.32567 0.22270 12 6 H 1S 0.24127 -0.06790 -0.06960 0.14175 0.12701 13 7 C 1S 0.03391 -0.01830 0.02407 0.00869 0.00488 14 1PX 0.07715 0.07264 0.29362 -0.22128 -0.42453 15 1PY -0.07502 0.06647 -0.01880 0.31460 -0.06624 16 1PZ 0.06616 0.30113 -0.18425 -0.26763 0.10494 17 8 H 1S 0.08131 0.01822 0.02294 -0.29013 0.01486 18 9 H 1S -0.02766 -0.20396 0.14466 0.19179 -0.08267 19 10 H 1S 0.04202 0.11936 0.11935 -0.05479 -0.23493 20 11 C 1S -0.19961 0.14238 0.03916 0.08037 0.03326 21 1PX 0.17495 -0.24659 -0.16452 -0.26105 0.02086 22 1PY 0.50739 0.11094 -0.01526 0.16748 0.00970 23 1PZ 0.10263 -0.00149 0.34086 0.04984 0.04502 24 12 C 1S 0.00186 0.07095 -0.08217 0.09468 0.04148 25 1PX -0.04492 0.21058 -0.27315 0.09585 0.30884 26 1PY -0.08098 0.04679 0.18090 0.08372 -0.20932 27 1PZ 0.16943 0.42294 0.03823 -0.23631 -0.14526 28 13 H 1S -0.39628 -0.02211 -0.05421 -0.12091 0.01199 29 14 H 1S 0.10229 0.29218 -0.00424 -0.11646 -0.09504 11 12 13 14 15 O O O O O Eigenvalues -- -0.49548 -0.47236 -0.45107 -0.34474 -0.26089 1 1 N 1S 0.01569 -0.06229 0.01569 0.00232 -0.04412 2 1PX -0.06574 0.16426 0.21399 -0.37264 -0.04633 3 1PY -0.08951 0.08671 -0.13887 0.34866 -0.03298 4 1PZ -0.08741 0.00877 0.13672 0.54245 0.10623 5 2 H 1S -0.03823 0.08479 -0.08865 0.01982 -0.13414 6 3 C 1S -0.01230 -0.02471 0.03145 -0.07217 -0.01429 7 1PX -0.14058 -0.03565 0.15696 -0.22209 -0.01532 8 1PY -0.01440 0.59772 0.00263 0.03335 -0.01987 9 1PZ 0.23678 0.10127 -0.10611 -0.03611 0.10405 10 4 H 1S -0.05953 -0.14691 -0.00612 0.11375 -0.08520 11 5 H 1S 0.16322 -0.19386 -0.07970 -0.04623 0.10756 12 6 H 1S 0.04216 0.44411 -0.02289 0.01410 -0.00218 13 7 C 1S 0.00019 -0.02168 0.02272 0.07750 0.00392 14 1PX 0.18708 0.20403 0.09429 -0.23754 -0.03383 15 1PY 0.64394 -0.11512 -0.04249 0.03190 -0.11904 16 1PZ 0.12252 0.05377 0.55814 0.06128 0.00170 17 8 H 1S -0.39067 0.10933 0.18153 0.00356 0.13395 18 9 H 1S -0.08058 -0.04559 -0.42641 -0.02380 -0.00759 19 10 H 1S 0.39680 0.07109 0.18932 -0.08783 -0.10979 20 11 C 1S 0.00441 0.05226 -0.00661 0.04360 0.05316 21 1PX 0.19293 0.12411 -0.14336 0.21640 -0.08103 22 1PY -0.04105 -0.31576 0.04715 -0.13043 0.15386 23 1PZ -0.07783 -0.08180 0.10352 0.28964 -0.56173 24 12 C 1S -0.00605 -0.04015 -0.03219 -0.05378 0.07293 25 1PX 0.15849 -0.14521 -0.00612 0.23201 0.15436 26 1PY 0.10944 0.06744 0.01751 0.13036 0.71354 27 1PZ -0.02058 0.07921 -0.38537 -0.10706 -0.04308 28 13 H 1S 0.07380 0.30139 -0.09629 0.16332 0.01864 29 14 H 1S -0.03081 0.04840 -0.31348 -0.18898 -0.02394 16 17 18 19 20 V V V V V Eigenvalues -- 0.00073 0.09514 0.16598 0.18720 0.19474 1 1 N 1S -0.01677 -0.51443 0.01428 0.08152 -0.06108 2 1PX 0.12750 0.08066 0.09060 0.24131 -0.34335 3 1PY -0.22177 0.06746 -0.01227 -0.07991 0.20955 4 1PZ -0.37001 0.01829 0.17352 0.26975 -0.22671 5 2 H 1S 0.01599 0.51657 0.06276 0.06893 -0.17472 6 3 C 1S 0.02886 -0.03513 0.20683 -0.02524 0.02932 7 1PX 0.04305 -0.04694 0.58967 -0.10869 0.17015 8 1PY -0.00135 0.01631 -0.08827 0.03948 0.00871 9 1PZ -0.05196 0.01509 -0.20103 0.00220 -0.00288 10 4 H 1S 0.09702 0.05797 0.08462 -0.04899 0.09507 11 5 H 1S -0.08538 0.06351 0.11455 0.02722 0.01776 12 6 H 1S -0.01025 -0.06309 0.06777 -0.03416 -0.02311 13 7 C 1S -0.03859 -0.03244 0.01437 -0.13941 -0.12602 14 1PX 0.05638 0.03950 -0.01285 0.48731 0.29936 15 1PY -0.06094 -0.01699 0.00479 -0.19042 -0.13592 16 1PZ -0.02611 -0.01149 0.03178 -0.09910 -0.25554 17 8 H 1S 0.08156 0.02101 -0.02655 -0.15628 0.00209 18 9 H 1S 0.00975 -0.03133 0.03692 0.02297 -0.20241 19 10 H 1S -0.08458 0.03795 -0.02581 -0.16225 0.05489 20 11 C 1S 0.04826 0.32058 -0.31552 0.13461 -0.23219 21 1PX 0.24631 0.33685 0.53620 -0.05044 0.06554 22 1PY -0.04790 0.37908 -0.09155 0.07239 0.01769 23 1PZ 0.58903 -0.03485 -0.21882 -0.04148 0.04083 24 12 C 1S -0.03012 0.12262 -0.11380 0.07817 0.44054 25 1PX 0.26624 -0.17556 0.11508 0.62412 -0.00089 26 1PY 0.50516 -0.01168 -0.04453 -0.23129 -0.02415 27 1PZ 0.07725 -0.14315 0.13026 -0.00678 -0.41959 28 13 H 1S -0.05460 -0.08267 0.00608 -0.04086 0.21388 29 14 H 1S 0.06152 -0.03802 -0.03420 0.01281 0.05344 21 22 23 24 25 V V V V V Eigenvalues -- 0.20626 0.20982 0.22345 0.22439 0.22927 1 1 N 1S -0.03719 0.00653 -0.04554 -0.01127 -0.01621 2 1PX -0.12123 0.02781 -0.09958 -0.03854 0.14448 3 1PY -0.01283 -0.00150 0.03592 -0.00845 -0.08527 4 1PZ -0.01072 0.04361 -0.11041 0.00030 0.06368 5 2 H 1S 0.07044 0.00890 -0.02121 0.02602 0.06618 6 3 C 1S 0.00107 -0.01150 0.02161 0.00528 0.15216 7 1PX -0.10120 0.16705 -0.01136 0.00796 -0.10385 8 1PY -0.54706 -0.15255 -0.06812 -0.00739 -0.24685 9 1PZ -0.12297 0.59849 -0.02907 0.01056 0.00119 10 4 H 1S -0.29488 0.52954 -0.05600 0.00531 -0.20547 11 5 H 1S -0.24763 -0.53732 -0.03177 -0.01321 -0.24336 12 6 H 1S 0.58779 0.03036 0.05047 0.00067 0.10451 13 7 C 1S -0.01798 0.00148 -0.04806 0.00699 -0.00074 14 1PX 0.05824 0.01274 0.16968 0.26361 -0.08941 15 1PY -0.01899 -0.01751 -0.12931 0.58932 0.02012 16 1PZ -0.06005 0.02567 0.54175 0.04492 -0.08276 17 8 H 1S 0.01029 -0.03184 -0.28765 0.50493 0.05098 18 9 H 1S -0.05292 0.02915 0.58431 0.02604 -0.08642 19 10 H 1S 0.00350 -0.00977 -0.20303 -0.55734 0.07710 20 11 C 1S 0.08944 0.03152 -0.10027 -0.03954 -0.26929 21 1PX 0.06668 -0.01399 -0.01362 -0.01927 -0.05348 22 1PY -0.19353 -0.00297 0.08674 0.01087 0.47952 23 1PZ -0.04804 -0.09556 0.04798 -0.00848 0.09021 24 12 C 1S 0.09427 -0.01018 0.20503 0.02678 -0.14006 25 1PX 0.00051 0.02433 -0.12269 -0.04354 0.05956 26 1PY 0.00438 -0.02472 0.04009 -0.07147 -0.01308 27 1PZ -0.07216 0.02253 0.01909 -0.02284 0.05843 28 13 H 1S -0.28856 -0.04733 0.16010 0.04044 0.61678 29 14 H 1S -0.00880 -0.01307 -0.22325 -0.00775 0.06357 26 27 28 29 V V V V Eigenvalues -- 0.24619 0.25099 0.25985 0.26310 1 1 N 1S -0.01014 -0.01937 -0.02255 -0.04728 2 1PX -0.11877 0.01871 -0.08471 -0.35285 3 1PY -0.06205 0.12632 -0.15786 -0.48963 4 1PZ 0.00299 0.00950 -0.01666 0.12995 5 2 H 1S 0.10005 -0.10326 0.16674 0.53529 6 3 C 1S 0.58139 0.21573 -0.04741 -0.05503 7 1PX -0.14429 -0.05157 0.01717 0.05069 8 1PY 0.09718 0.00661 0.01072 0.05873 9 1PZ 0.06998 0.01448 -0.00235 0.00743 10 4 H 1S -0.33833 -0.13134 0.03140 0.05833 11 5 H 1S -0.35108 -0.13362 0.03216 0.05138 12 6 H 1S -0.43697 -0.13533 0.01932 -0.01118 13 7 C 1S -0.03760 0.19608 0.60178 -0.14421 14 1PX 0.00847 0.05650 0.14451 -0.02069 15 1PY -0.00502 -0.02979 -0.07781 -0.02794 16 1PZ -0.06875 0.18156 -0.07576 0.05360 17 8 H 1S 0.03896 -0.19824 -0.39572 0.04796 18 9 H 1S -0.03549 0.03403 -0.39739 0.11312 19 10 H 1S 0.04207 -0.18990 -0.36194 0.08439 20 11 C 1S -0.03723 0.05392 -0.08705 -0.25561 21 1PX 0.09264 0.12252 -0.08880 -0.25468 22 1PY -0.18153 -0.01829 -0.02911 -0.21299 23 1PZ -0.06581 -0.03181 0.01638 -0.00837 24 12 C 1S 0.16299 -0.33368 0.03466 -0.07542 25 1PX -0.00947 -0.04764 -0.14019 0.06619 26 1PY 0.00695 0.02507 0.06890 0.04998 27 1PZ 0.12183 -0.43060 0.15629 -0.18838 28 13 H 1S -0.12642 -0.07297 0.05499 0.04370 29 14 H 1S -0.23348 0.62724 -0.15587 0.20530 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.43478 2 1PX -0.05011 1.19805 3 1PY 0.05055 -0.13326 1.20512 4 1PZ -0.06760 -0.18206 0.11442 1.34592 5 2 H 1S 0.55973 0.17684 0.65359 -0.28985 0.69625 6 3 C 1S -0.01333 0.03795 -0.02044 -0.03066 0.00664 7 1PX -0.03848 0.05991 -0.01745 -0.05206 0.02990 8 1PY -0.03093 -0.00024 0.01716 0.01406 0.01730 9 1PZ 0.00206 -0.00329 -0.01579 -0.03585 -0.00347 10 4 H 1S 0.03457 -0.04178 0.01094 0.06154 -0.00934 11 5 H 1S 0.02846 -0.01404 -0.04347 -0.05399 -0.02188 12 6 H 1S -0.02741 0.01851 0.01435 -0.00433 0.02358 13 7 C 1S -0.01301 -0.03612 0.01570 0.02871 0.01006 14 1PX 0.02960 0.05511 -0.03753 -0.02452 -0.02274 15 1PY -0.01165 -0.00678 -0.02097 -0.03012 0.01254 16 1PZ 0.02150 -0.00374 0.00244 0.01479 -0.00818 17 8 H 1S 0.01866 0.01211 0.02185 0.06462 -0.01294 18 9 H 1S -0.02136 -0.02251 0.01272 -0.01535 0.02088 19 10 H 1S 0.02709 0.04716 -0.05227 -0.02663 0.00086 20 11 C 1S 0.25087 -0.36251 -0.24380 0.02966 -0.05129 21 1PX 0.33602 -0.29411 -0.26226 0.10762 -0.08595 22 1PY 0.36488 -0.42002 -0.23540 -0.03857 -0.14518 23 1PZ 0.00405 -0.09795 0.24398 0.56413 0.07372 24 12 C 1S 0.17616 0.38396 -0.19899 0.26242 0.01213 25 1PX -0.28945 -0.38599 0.29446 -0.23128 0.02868 26 1PY 0.05217 0.03252 0.25664 0.50514 -0.04078 27 1PZ -0.22608 -0.40008 0.22675 -0.11449 0.02367 28 13 H 1S -0.03841 -0.00496 0.04064 0.02686 0.07642 29 14 H 1S -0.01862 0.00186 0.00209 -0.04941 0.05095 6 7 8 9 10 6 3 C 1S 1.08009 7 1PX -0.03186 1.06399 8 1PY 0.00665 0.02131 1.17815 9 1PZ 0.01528 0.04003 -0.00602 1.15441 10 4 H 1S 0.49259 -0.54452 -0.19458 -0.61570 0.83953 11 5 H 1S 0.50067 -0.16498 -0.48080 0.66893 0.02803 12 6 H 1S 0.50029 -0.09245 0.81557 0.20433 0.03084 13 7 C 1S -0.00302 -0.00625 -0.00059 -0.00194 0.00628 14 1PX 0.00635 0.01210 0.00032 0.00084 -0.00828 15 1PY -0.00018 -0.00229 -0.00013 -0.00595 0.01197 16 1PZ -0.00013 -0.00116 0.00023 -0.00216 0.00318 17 8 H 1S -0.00145 -0.00017 0.00004 0.00871 -0.01277 18 9 H 1S -0.00210 -0.00355 -0.00072 0.00168 0.00049 19 10 H 1S 0.00576 0.00801 0.00102 -0.01029 0.00878 20 11 C 1S 0.24154 0.48005 -0.07393 -0.14650 -0.01364 21 1PX -0.39917 -0.57991 0.13952 0.25136 -0.03399 22 1PY 0.11321 0.18893 0.06255 -0.06484 -0.02073 23 1PZ 0.10893 0.20134 -0.05027 0.09036 -0.02257 24 12 C 1S 0.01801 0.03208 0.00206 -0.01520 -0.00446 25 1PX -0.02999 -0.04644 -0.00478 0.04220 -0.02157 26 1PY -0.02626 -0.02850 -0.00127 0.06824 -0.07743 27 1PZ -0.02362 -0.03712 -0.00446 0.01803 0.00014 28 13 H 1S -0.02678 -0.05373 0.01910 0.01277 0.01212 29 14 H 1S 0.00421 0.00876 -0.00303 0.00528 -0.00818 11 12 13 14 15 11 5 H 1S 0.83854 12 6 H 1S 0.02816 0.83997 13 7 C 1S -0.00214 -0.00240 1.07290 14 1PX 0.00103 0.00363 0.03174 1.06720 15 1PY -0.00883 -0.00196 -0.01766 0.03951 1.13682 16 1PZ -0.00302 -0.00010 -0.01636 0.04302 -0.02064 17 8 H 1S 0.01144 0.00164 0.50199 0.11776 -0.79065 18 9 H 1S 0.00211 -0.00098 0.50162 -0.00463 0.02255 19 10 H 1S -0.01193 0.00085 0.49141 0.63637 0.48294 20 11 C 1S 0.00055 0.02179 0.01334 -0.02644 0.01896 21 1PX -0.00289 0.02136 0.02157 -0.03315 0.03851 22 1PY -0.00836 0.01648 0.01724 -0.03012 0.00382 23 1PZ 0.02129 0.00804 0.03703 -0.04133 0.08114 24 12 C 1S -0.00244 0.00343 0.24392 -0.44683 0.16436 25 1PX 0.03673 -0.00606 0.37429 -0.49758 0.25984 26 1PY 0.08330 0.00446 -0.10382 0.18376 0.07646 27 1PZ 0.01410 -0.00496 -0.17955 0.28124 -0.09642 28 13 H 1S -0.00422 0.06031 0.00379 -0.00964 -0.00526 29 14 H 1S 0.01134 0.00118 -0.01795 0.02990 -0.00377 16 17 18 19 20 16 1PZ 1.14025 17 8 H 1S 0.26638 0.85330 18 9 H 1S -0.84863 0.02222 0.85943 19 10 H 1S 0.28859 0.02425 0.02533 0.85508 20 11 C 1S 0.00422 -0.00528 0.00492 -0.00282 1.10596 21 1PX 0.00848 -0.03159 0.00638 0.01814 -0.05344 22 1PY -0.00315 0.00769 0.00934 -0.02216 -0.12165 23 1PZ 0.02524 -0.09120 -0.00621 0.07435 -0.07320 24 12 C 1S 0.17013 0.00858 0.01567 -0.01205 0.00318 25 1PX 0.25898 -0.00146 -0.02297 0.02991 0.00731 26 1PY -0.06969 -0.00242 -0.00768 0.00013 0.01316 27 1PZ -0.02511 -0.00748 -0.00481 0.01989 0.00489 28 13 H 1S 0.00159 0.01060 0.00333 -0.00795 0.62490 29 14 H 1S -0.01840 -0.01039 0.06251 0.01092 0.00227 21 22 23 24 25 21 1PX 0.85423 22 1PY -0.12437 0.97105 23 1PZ -0.00856 -0.09415 1.14585 24 12 C 1S 0.00249 0.00786 -0.02428 1.10952 25 1PX -0.04900 0.06965 -0.21726 0.04921 0.89609 26 1PY -0.18747 0.12086 -0.63854 0.08022 0.04742 27 1PZ 0.00391 0.02630 -0.04531 0.09765 -0.08891 28 13 H 1S 0.22629 -0.70198 -0.14471 -0.00999 0.02225 29 14 H 1S -0.00606 0.01571 -0.06919 0.60380 -0.13205 26 27 28 29 26 1PY 1.34636 27 1PZ -0.07752 1.02056 28 13 H 1S 0.04794 0.01350 0.84661 29 14 H 1S -0.06694 0.75675 -0.00189 0.84400 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.43478 2 1PX 0.00000 1.19805 3 1PY 0.00000 0.00000 1.20512 4 1PZ 0.00000 0.00000 0.00000 1.34592 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.69625 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08009 7 1PX 0.00000 1.06399 8 1PY 0.00000 0.00000 1.17815 9 1PZ 0.00000 0.00000 0.00000 1.15441 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83953 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83854 12 6 H 1S 0.00000 0.83997 13 7 C 1S 0.00000 0.00000 1.07290 14 1PX 0.00000 0.00000 0.00000 1.06720 15 1PY 0.00000 0.00000 0.00000 0.00000 1.13682 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.14025 17 8 H 1S 0.00000 0.85330 18 9 H 1S 0.00000 0.00000 0.85943 19 10 H 1S 0.00000 0.00000 0.00000 0.85508 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.10596 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.85423 22 1PY 0.00000 0.97105 23 1PZ 0.00000 0.00000 1.14585 24 12 C 1S 0.00000 0.00000 0.00000 1.10952 25 1PX 0.00000 0.00000 0.00000 0.00000 0.89609 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 1.34636 27 1PZ 0.00000 1.02056 28 13 H 1S 0.00000 0.00000 0.84661 29 14 H 1S 0.00000 0.00000 0.00000 0.84400 Gross orbital populations: 1 1 1 N 1S 1.43478 2 1PX 1.19805 3 1PY 1.20512 4 1PZ 1.34592 5 2 H 1S 0.69625 6 3 C 1S 1.08009 7 1PX 1.06399 8 1PY 1.17815 9 1PZ 1.15441 10 4 H 1S 0.83953 11 5 H 1S 0.83854 12 6 H 1S 0.83997 13 7 C 1S 1.07290 14 1PX 1.06720 15 1PY 1.13682 16 1PZ 1.14025 17 8 H 1S 0.85330 18 9 H 1S 0.85943 19 10 H 1S 0.85508 20 11 C 1S 1.10596 21 1PX 0.85423 22 1PY 0.97105 23 1PZ 1.14585 24 12 C 1S 1.10952 25 1PX 0.89609 26 1PY 1.34636 27 1PZ 1.02056 28 13 H 1S 0.84661 29 14 H 1S 0.84400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.183873 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.696248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.476633 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.839534 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839966 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.417166 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853304 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859432 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855081 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.077093 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.372525 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.846607 0.000000 14 H 0.000000 0.843995 Mulliken charges: 1 1 N -0.183873 2 H 0.303752 3 C -0.476633 4 H 0.160466 5 H 0.161458 6 H 0.160034 7 C -0.417166 8 H 0.146696 9 H 0.140568 10 H 0.144919 11 C -0.077093 12 C -0.372525 13 H 0.153393 14 H 0.156005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.119879 3 C 0.005325 7 C 0.015017 11 C 0.076299 12 C -0.216521 APT charges: 1 1 N -0.183873 2 H 0.303752 3 C -0.476633 4 H 0.160466 5 H 0.161458 6 H 0.160034 7 C -0.417166 8 H 0.146696 9 H 0.140568 10 H 0.144919 11 C -0.077093 12 C -0.372525 13 H 0.153393 14 H 0.156005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.119879 3 C 0.005325 7 C 0.015017 11 C 0.076299 12 C -0.216521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5975 Y= 0.4212 Z= -0.4915 Tot= 0.8809 N-N= 1.146644635835D+02 E-N=-1.919934872158D+02 KE=-1.837713907859D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159909 -1.014430 2 O -0.974124 -0.987479 3 O -0.927002 -0.943062 4 O -0.792470 -0.774675 5 O -0.726706 -0.731282 6 O -0.625519 -0.597754 7 O -0.584044 -0.557790 8 O -0.534406 -0.506538 9 O -0.511536 -0.499708 10 O -0.502614 -0.489088 11 O -0.495483 -0.501861 12 O -0.472363 -0.473331 13 O -0.451073 -0.464706 14 O -0.344741 -0.343608 15 O -0.260886 -0.303258 16 V 0.000726 -0.265967 17 V 0.095137 -0.250240 18 V 0.165976 -0.158689 19 V 0.187204 -0.142483 20 V 0.194736 -0.177025 21 V 0.206257 -0.220948 22 V 0.209822 -0.213835 23 V 0.223452 -0.216087 24 V 0.224391 -0.213517 25 V 0.229272 -0.207001 26 V 0.246191 -0.223299 27 V 0.250986 -0.218151 28 V 0.259850 -0.217643 29 V 0.263105 -0.136356 Total kinetic energy from orbitals=-1.837713907859D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.626 13.486 24.369 16.197 2.446 22.746 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.027027155 0.035019056 0.004382327 2 1 0.042086439 -0.026487205 -0.027542492 3 6 -0.001490918 -0.005852024 -0.005634663 4 1 0.001289034 0.000022309 0.000165750 5 1 -0.000731258 -0.000116393 0.000307550 6 1 -0.001026381 -0.000448646 0.000269733 7 6 -0.001280973 -0.006263672 0.008757198 8 1 0.001249583 -0.000402833 0.000301759 9 1 0.001330444 -0.000143644 0.000176705 10 1 -0.001327899 0.000526284 -0.000615882 11 6 -0.006908677 -0.034380049 0.036784227 12 6 -0.003834723 0.027387466 -0.015342766 13 1 -0.007060020 0.004199509 0.009732268 14 1 0.004732503 0.006939843 -0.011741714 ------------------------------------------------------------------- Cartesian Forces: Max 0.042086439 RMS 0.014925634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065254580 RMS 0.014089376 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03454 -0.00005 0.00000 0.00440 0.00857 Eigenvalues --- 0.01207 0.01844 0.04468 0.04525 0.04599 Eigenvalues --- 0.04669 0.05086 0.09758 0.09953 0.10821 Eigenvalues --- 0.10887 0.11206 0.11539 0.11849 0.12509 Eigenvalues --- 0.12767 0.13928 0.14435 0.25741 0.25875 Eigenvalues --- 0.25932 0.26117 0.26127 0.26811 0.27409 Eigenvalues --- 0.27915 0.28084 0.39986 0.42970 0.49170 Eigenvalues --- 0.61447 Eigenvectors required to have negative eigenvalues: A3 A1 D4 D2 D3 1 -0.50321 0.39453 -0.35528 -0.32210 -0.26922 D6 D8 D1 D5 D7 1 -0.25692 -0.24321 -0.23603 -0.19195 -0.17824 RFO step: Lambda0=1.190519718D-02 Lambda=-4.73108338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.14269594 RMS(Int)= 0.00493206 Iteration 2 RMS(Cart)= 0.01210182 RMS(Int)= 0.00016318 Iteration 3 RMS(Cart)= 0.00003273 RMS(Int)= 0.00016159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93573 -0.00386 0.00000 -0.04218 -0.04218 1.89356 R2 2.64562 -0.05379 0.00000 -0.01672 -0.01672 2.62890 R3 2.64562 0.00942 0.00000 -0.00250 -0.00250 2.64312 R4 2.07993 0.00050 0.00000 -0.00100 -0.00100 2.07893 R5 2.07992 -0.00027 0.00000 -0.00134 -0.00134 2.07858 R6 2.07177 0.00014 0.00000 0.00072 0.00072 2.07249 R7 2.80985 -0.00295 0.00000 0.00199 0.00199 2.81184 R8 2.07993 -0.00077 0.00000 -0.00133 -0.00133 2.07860 R9 2.07177 -0.00030 0.00000 0.00053 0.00053 2.07230 R10 2.07993 0.00025 0.00000 -0.00033 -0.00033 2.07960 R11 2.80988 -0.00270 0.00000 -0.00118 -0.00118 2.80870 R12 2.04579 -0.00251 0.00000 -0.00063 -0.00063 2.04517 R13 2.04578 -0.00281 0.00000 -0.00084 -0.00084 2.04494 A1 2.72048 -0.04453 0.00000 -0.02937 -0.02938 2.69109 A2 1.69245 0.06525 0.00000 0.22157 0.22155 1.91400 A3 1.87026 -0.02073 0.00000 -0.19220 -0.19223 1.67803 A4 1.87079 -0.00012 0.00000 0.00101 0.00100 1.87179 A5 1.86992 -0.00008 0.00000 0.00078 0.00079 1.87071 A6 1.93020 0.00239 0.00000 0.00567 0.00567 1.93587 A7 1.86988 0.00078 0.00000 0.00047 0.00046 1.87034 A8 1.93021 -0.00091 0.00000 0.00052 0.00051 1.93073 A9 1.98774 -0.00199 0.00000 -0.00812 -0.00812 1.97962 A10 1.86988 0.00115 0.00000 0.00209 0.00209 1.87197 A11 1.87079 -0.00027 0.00000 -0.00123 -0.00124 1.86955 A12 1.93019 -0.00174 0.00000 0.00091 0.00090 1.93109 A13 1.86994 0.00006 0.00000 -0.00029 -0.00028 1.86966 A14 1.98773 -0.00207 0.00000 -0.00794 -0.00794 1.97979 A15 1.93022 0.00295 0.00000 0.00661 0.00661 1.93683 A16 2.12360 0.00209 0.00000 -0.00131 -0.00167 2.12193 A17 2.11133 -0.00854 0.00000 -0.00751 -0.00786 2.10346 A18 2.04823 0.00644 0.00000 0.00920 0.00883 2.05706 A19 2.12162 0.00190 0.00000 0.00464 0.00442 2.12604 A20 2.11333 -0.00351 0.00000 -0.01230 -0.01251 2.10082 A21 2.04819 0.00160 0.00000 0.00800 0.00778 2.05597 D1 -1.02881 0.00503 0.00000 -0.05471 -0.05502 -1.08383 D2 2.12190 0.00553 0.00000 -0.10623 -0.10626 2.01565 D3 2.11289 0.01140 0.00000 -0.07192 -0.07189 2.04100 D4 -1.01958 0.01190 0.00000 -0.12344 -0.12313 -1.14271 D5 -1.27902 0.01220 0.00000 0.00238 0.00189 -1.27713 D6 1.87290 0.01313 0.00000 -0.03730 -0.03752 1.83538 D7 1.86253 0.00958 0.00000 0.00946 0.00969 1.87221 D8 -1.26874 0.01050 0.00000 -0.03022 -0.02972 -1.29846 D9 2.11526 0.00025 0.00000 -0.02771 -0.02781 2.08746 D10 -1.03514 -0.00030 0.00000 0.02195 0.02204 -1.01310 D11 -2.09829 0.00104 0.00000 -0.02254 -0.02263 -2.12092 D12 1.03450 0.00049 0.00000 0.02712 0.02721 1.06171 D13 0.00847 -0.00001 0.00000 -0.02723 -0.02731 -0.01884 D14 3.14125 -0.00056 0.00000 0.02243 0.02253 -3.11940 D15 -2.09751 0.00120 0.00000 -0.01778 -0.01787 -2.11538 D16 1.03413 0.00028 0.00000 0.02036 0.02045 1.05458 D17 0.00921 -0.00004 0.00000 -0.01995 -0.02004 -0.01082 D18 3.14085 -0.00096 0.00000 0.01819 0.01829 -3.12405 D19 2.11604 0.00077 0.00000 -0.02101 -0.02111 2.09494 D20 -1.03551 -0.00015 0.00000 0.01713 0.01722 -1.01829 Item Value Threshold Converged? Maximum Force 0.065255 0.000450 NO RMS Force 0.014089 0.000300 NO Maximum Displacement 0.371473 0.001800 NO RMS Displacement 0.150453 0.001200 NO Predicted change in Energy=-1.434140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.011468 -0.324702 0.005099 2 1 0 -0.265641 -1.218789 0.379349 3 6 0 2.211269 0.720258 -0.528507 4 1 0 2.799961 0.426604 -1.410255 5 1 0 2.437206 1.776884 -0.322704 6 1 0 2.587445 0.137478 0.320987 7 6 0 -2.270576 0.791466 0.093066 8 1 0 -2.456094 1.789698 -0.330021 9 1 0 -2.563124 0.056684 -0.666591 10 1 0 -2.956718 0.667927 0.944534 11 6 0 0.755804 0.534015 -0.775417 12 6 0 -0.855093 0.661172 0.527256 13 1 0 0.313166 1.060331 -1.611085 14 1 0 -0.495965 1.341601 1.288217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002028 0.000000 3 C 2.513411 3.274017 0.000000 4 H 3.236020 3.912533 1.100123 0.000000 5 H 3.243474 4.095402 1.099937 1.771332 0.000000 6 H 2.658523 3.159583 1.096714 1.768038 1.767644 7 C 2.521337 2.853568 4.525302 5.301269 4.827746 8 H 3.249490 3.788441 4.792429 5.536339 4.893322 9 H 2.666002 2.828295 4.822263 5.427021 5.299118 10 H 3.246898 3.334821 5.374075 6.224357 5.650672 11 C 1.391153 2.334343 1.487962 2.143160 2.139343 12 C 1.398678 1.975749 3.243563 4.143476 3.578614 13 H 2.153080 3.080785 2.211430 2.574120 2.585522 14 H 2.158170 2.726663 3.318987 4.356846 3.374616 6 7 8 9 10 6 H 0.000000 7 C 4.907140 0.000000 8 H 5.347048 1.099948 0.000000 9 H 5.245016 1.096616 1.768636 0.000000 10 H 5.604278 1.100478 1.770165 1.767557 0.000000 11 C 2.171234 3.159038 3.477269 3.354842 4.093774 12 C 3.488247 1.486301 2.138153 2.169803 2.142661 13 H 3.123605 3.106790 3.137180 3.189423 4.168610 14 H 3.448604 2.209135 2.581005 3.121767 2.574346 11 12 13 14 11 C 0.000000 12 C 2.075600 0.000000 13 H 1.082256 2.469142 0.000000 14 H 2.545134 1.082136 3.023204 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015020 0.820110 -0.169178 2 1 0 0.292462 1.773076 -0.206177 3 6 0 -2.280923 -0.219123 0.151630 4 1 0 -3.036931 -0.234000 -0.647433 5 1 0 -2.443525 -1.113389 0.771074 6 1 0 -2.492208 0.653554 0.781372 7 6 0 2.236034 -0.313880 -0.106222 8 1 0 2.351711 -1.406471 -0.158668 9 1 0 2.360271 0.075604 -1.123785 10 1 0 3.074375 0.072193 0.493095 11 6 0 -0.906176 -0.218831 -0.417671 12 6 0 0.931936 0.046020 0.509320 13 1 0 -0.627995 -1.037769 -1.068234 14 1 0 0.741753 -0.288679 1.520668 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5370320 2.5428874 2.4547177 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7085977583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986420 -0.164135 0.004716 -0.003710 Ang= -18.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100986814595 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.025371324 0.009736423 0.014450988 2 1 0.027950278 -0.016083867 -0.022032042 3 6 0.000288099 -0.003147445 -0.003921346 4 1 0.000662829 0.000048753 0.000214684 5 1 -0.000312201 -0.000138600 0.000259058 6 1 -0.000639118 -0.000366747 0.000253644 7 6 -0.002435679 -0.003572770 0.006114137 8 1 0.000534623 -0.000329044 0.000048864 9 1 0.000794251 -0.000224906 0.000012781 10 1 -0.000571121 0.000304407 -0.000440867 11 6 -0.003731059 -0.013098243 0.024122272 12 6 0.003752547 0.023769767 -0.016146570 13 1 -0.003344770 0.000026259 0.001883873 14 1 0.002422645 0.003076012 -0.004819476 ------------------------------------------------------------------- Cartesian Forces: Max 0.027950278 RMS 0.010020846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047287826 RMS 0.009052237 Search for a saddle point. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06353 -0.00005 0.00000 0.00462 0.01005 Eigenvalues --- 0.01216 0.01844 0.04469 0.04525 0.04599 Eigenvalues --- 0.04669 0.05267 0.09752 0.09827 0.10803 Eigenvalues --- 0.10826 0.11086 0.11546 0.11702 0.12506 Eigenvalues --- 0.12765 0.13871 0.14438 0.25674 0.25870 Eigenvalues --- 0.25898 0.26116 0.26126 0.26766 0.27411 Eigenvalues --- 0.27913 0.28082 0.39990 0.42963 0.49175 Eigenvalues --- 0.61193 Eigenvectors required to have negative eigenvalues: A3 A1 D4 D6 D3 1 -0.56141 0.38594 -0.34833 -0.26668 -0.25972 D2 D8 D5 A2 D1 1 -0.25809 -0.23066 -0.19752 0.17482 -0.16948 RFO step: Lambda0=2.175205146D-05 Lambda=-2.77671653D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.07841091 RMS(Int)= 0.00655849 Iteration 2 RMS(Cart)= 0.01098710 RMS(Int)= 0.00211793 Iteration 3 RMS(Cart)= 0.00013289 RMS(Int)= 0.00211581 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00211581 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00211581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89356 -0.00097 0.00000 -0.03019 -0.03019 1.86337 R2 2.62890 -0.02700 0.00000 -0.01446 -0.01446 2.61444 R3 2.64312 0.00783 0.00000 -0.02510 -0.02510 2.61802 R4 2.07893 0.00017 0.00000 -0.00150 -0.00150 2.07744 R5 2.07858 -0.00015 0.00000 -0.00109 -0.00109 2.07749 R6 2.07249 0.00017 0.00000 0.00020 0.00020 2.07269 R7 2.81184 -0.00098 0.00000 0.00339 0.00339 2.81523 R8 2.07860 -0.00041 0.00000 -0.00112 -0.00112 2.07748 R9 2.07230 -0.00007 0.00000 0.00058 0.00058 2.07289 R10 2.07960 -0.00002 0.00000 -0.00134 -0.00134 2.07826 R11 2.80870 -0.00041 0.00000 0.00414 0.00414 2.81285 R12 2.04517 -0.00007 0.00000 0.00196 0.00196 2.04713 R13 2.04494 -0.00065 0.00000 0.00294 0.00294 2.04788 A1 2.69109 -0.02680 0.00000 -0.14686 -0.14663 2.54446 A2 1.91400 0.04729 0.00000 0.23946 0.23796 2.15196 A3 1.67803 -0.02048 0.00000 -0.09329 -0.09425 1.58378 A4 1.87179 -0.00007 0.00000 0.00079 0.00078 1.87257 A5 1.87071 0.00001 0.00000 0.00137 0.00138 1.87209 A6 1.93587 0.00137 0.00000 0.00621 0.00621 1.94208 A7 1.87034 0.00040 0.00000 0.00027 0.00026 1.87059 A8 1.93073 -0.00032 0.00000 -0.00154 -0.00155 1.92918 A9 1.97962 -0.00136 0.00000 -0.00684 -0.00684 1.97278 A10 1.87197 0.00055 0.00000 0.00043 0.00041 1.87238 A11 1.86955 -0.00015 0.00000 0.00098 0.00098 1.87053 A12 1.93109 -0.00067 0.00000 -0.00119 -0.00120 1.92989 A13 1.86966 0.00011 0.00000 0.00113 0.00114 1.87079 A14 1.97979 -0.00134 0.00000 -0.00642 -0.00642 1.97337 A15 1.93683 0.00156 0.00000 0.00536 0.00536 1.94220 A16 2.12193 0.00092 0.00000 -0.00051 -0.00102 2.12091 A17 2.10346 -0.00381 0.00000 -0.00092 -0.00143 2.10204 A18 2.05706 0.00285 0.00000 -0.00069 -0.00120 2.05586 A19 2.12604 0.00075 0.00000 -0.00221 -0.00253 2.12351 A20 2.10082 -0.00126 0.00000 0.00197 0.00165 2.10247 A21 2.05597 0.00050 0.00000 -0.00090 -0.00122 2.05475 D1 -1.08383 0.00303 0.00000 0.06974 0.06542 -1.01841 D2 2.01565 0.00182 0.00000 0.00914 0.00483 2.02048 D3 2.04100 0.00491 0.00000 -0.01635 -0.01205 2.02895 D4 -1.14271 0.00370 0.00000 -0.07696 -0.07263 -1.21534 D5 -1.27713 0.00701 0.00000 0.06895 0.06258 -1.21455 D6 1.83538 0.00626 0.00000 0.02127 0.01486 1.85024 D7 1.87221 0.00670 0.00000 0.11177 0.11817 1.99038 D8 -1.29846 0.00595 0.00000 0.06409 0.07045 -1.22801 D9 2.08746 -0.00076 0.00000 -0.02982 -0.02982 2.05764 D10 -1.01310 0.00057 0.00000 0.02924 0.02922 -0.98387 D11 -2.12092 -0.00017 0.00000 -0.02585 -0.02585 -2.14677 D12 1.06171 0.00116 0.00000 0.03321 0.03319 1.09490 D13 -0.01884 -0.00082 0.00000 -0.03134 -0.03132 -0.05017 D14 -3.11940 0.00051 0.00000 0.02772 0.02773 -3.09167 D15 -2.11538 0.00009 0.00000 -0.01914 -0.01913 -2.13451 D16 1.05458 0.00085 0.00000 0.02732 0.02729 1.08187 D17 -0.01082 -0.00062 0.00000 -0.02391 -0.02388 -0.03470 D18 -3.12405 0.00014 0.00000 0.02255 0.02254 -3.10150 D19 2.09494 -0.00029 0.00000 -0.02303 -0.02302 2.07192 D20 -1.01829 0.00048 0.00000 0.02343 0.02340 -0.99489 Item Value Threshold Converged? Maximum Force 0.047288 0.000450 NO RMS Force 0.009052 0.000300 NO Maximum Displacement 0.239869 0.001800 NO RMS Displacement 0.087140 0.001200 NO Predicted change in Energy=-1.435376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.043312 -0.360624 -0.028561 2 1 0 -0.154787 -1.299198 0.252416 3 6 0 2.170838 0.725066 -0.483832 4 1 0 2.783293 0.445260 -1.352818 5 1 0 2.383465 1.780273 -0.260385 6 1 0 2.527466 0.135086 0.369253 7 6 0 -2.261520 0.805891 0.109277 8 1 0 -2.458176 1.777782 -0.365420 9 1 0 -2.606343 0.028934 -0.584031 10 1 0 -2.896972 0.747487 1.004976 11 6 0 0.719824 0.531608 -0.760426 12 6 0 -0.820647 0.676951 0.459812 13 1 0 0.296461 1.042074 -1.616999 14 1 0 -0.409418 1.384036 1.170663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.986051 0.000000 3 C 2.507679 3.169896 0.000000 4 H 3.223787 3.775212 1.099331 0.000000 5 H 3.244445 4.023534 1.099363 1.770743 0.000000 6 H 2.648185 3.043896 1.096820 1.768385 1.767434 7 C 2.510020 2.981646 4.472595 5.264781 4.760457 8 H 3.243119 3.892959 4.748685 5.497597 4.842781 9 H 2.651307 2.910963 4.828675 5.460086 5.298123 10 H 3.231020 3.503548 5.282022 6.157593 5.527278 11 C 1.383503 2.267740 1.489756 2.148555 2.139370 12 C 1.385395 2.095602 3.137158 4.040754 3.464438 13 H 2.146192 3.029833 2.213109 2.571053 2.596328 14 H 2.148490 2.847413 3.135174 4.176441 3.163084 6 7 8 9 10 6 H 0.000000 7 C 4.842721 0.000000 8 H 5.300455 1.099356 0.000000 9 H 5.222644 1.096924 1.768676 0.000000 10 H 5.495790 1.099767 1.769756 1.767973 0.000000 11 C 2.168173 3.117696 3.436374 3.368558 4.030442 12 C 3.392886 1.488494 2.138770 2.167543 2.147861 13 H 3.121731 3.095009 3.113799 3.243416 4.142409 14 H 3.290505 2.211577 2.590752 3.121174 2.573047 11 12 13 14 11 C 0.000000 12 C 1.970572 0.000000 13 H 1.083295 2.386291 0.000000 14 H 2.393935 1.083691 2.895904 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.004269 0.864716 -0.060065 2 1 0 0.136850 1.838467 0.004681 3 6 0 -2.240058 -0.255133 0.128727 4 1 0 -3.009398 -0.143121 -0.648511 5 1 0 -2.384192 -1.241957 0.591331 6 1 0 -2.444735 0.497238 0.900128 7 6 0 2.225979 -0.285742 -0.111470 8 1 0 2.352257 -1.335198 -0.413596 9 1 0 2.418728 0.333458 -0.996162 10 1 0 3.015444 -0.061332 0.620563 11 6 0 -0.870376 -0.142626 -0.446328 12 6 0 0.872922 -0.067794 0.469350 13 1 0 -0.602539 -0.818782 -1.249201 14 1 0 0.616667 -0.614014 1.369552 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4405831 2.6289230 2.5154827 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.2899465270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996385 -0.084840 0.003796 -0.002339 Ang= -9.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.867317662913E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.013761060 -0.010928282 0.008913012 2 1 0.014162099 -0.008284153 -0.010555315 3 6 0.000963075 -0.001063989 -0.002478847 4 1 0.000171793 -0.000007776 0.000112295 5 1 0.000075753 -0.000041047 0.000174191 6 1 -0.000235159 -0.000199944 0.000136734 7 6 -0.001838326 -0.000972825 0.003241715 8 1 0.000006090 -0.000190652 -0.000160789 9 1 0.000404367 -0.000136432 -0.000083260 10 1 0.000046274 0.000058458 -0.000192491 11 6 -0.000337772 0.001879227 0.010315752 12 6 0.001452811 0.020321595 -0.008350335 13 1 -0.000540638 -0.001502105 -0.002257188 14 1 -0.000569307 0.001067924 0.001184528 ------------------------------------------------------------------- Cartesian Forces: Max 0.020321595 RMS 0.005768855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023661353 RMS 0.004518570 Search for a saddle point. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06608 -0.00005 0.00001 0.00411 0.01146 Eigenvalues --- 0.01515 0.02333 0.04470 0.04525 0.04599 Eigenvalues --- 0.04668 0.05208 0.09633 0.09747 0.10674 Eigenvalues --- 0.10815 0.11023 0.11568 0.11687 0.12499 Eigenvalues --- 0.12771 0.13790 0.14390 0.25679 0.25876 Eigenvalues --- 0.25895 0.26116 0.26125 0.26751 0.27419 Eigenvalues --- 0.27910 0.28077 0.39910 0.42969 0.49131 Eigenvalues --- 0.61647 Eigenvectors required to have negative eigenvalues: A3 D4 A1 D6 D3 1 -0.57662 -0.38799 0.33495 -0.26819 -0.26656 D2 A2 D8 D5 D1 1 -0.25076 0.23395 -0.19759 -0.17299 -0.12933 RFO step: Lambda0=8.608852625D-04 Lambda=-8.78555253D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10422930 RMS(Int)= 0.00926122 Iteration 2 RMS(Cart)= 0.01264048 RMS(Int)= 0.00434427 Iteration 3 RMS(Cart)= 0.00016034 RMS(Int)= 0.00434246 Iteration 4 RMS(Cart)= 0.00000499 RMS(Int)= 0.00434246 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00434246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86337 0.00328 0.00000 0.00307 0.00307 1.86644 R2 2.61444 -0.00373 0.00000 -0.00499 -0.00499 2.60945 R3 2.61802 0.01383 0.00000 -0.00234 -0.00234 2.61568 R4 2.07744 0.00001 0.00000 -0.00079 -0.00079 2.07664 R5 2.07749 0.00001 0.00000 0.00005 0.00005 2.07755 R6 2.07269 0.00014 0.00000 0.00006 0.00006 2.07275 R7 2.81523 0.00040 0.00000 0.00225 0.00225 2.81748 R8 2.07748 -0.00010 0.00000 -0.00060 -0.00060 2.07688 R9 2.07289 0.00002 0.00000 0.00062 0.00062 2.07350 R10 2.07826 -0.00019 0.00000 -0.00198 -0.00198 2.07628 R11 2.81285 0.00057 0.00000 0.00404 0.00404 2.81688 R12 2.04713 0.00129 0.00000 0.00728 0.00728 2.05441 R13 2.04788 0.00126 0.00000 0.00358 0.00358 2.05146 A1 2.54446 -0.01237 0.00000 -0.21566 -0.21403 2.33043 A2 2.15196 0.02366 0.00000 0.17345 0.16674 2.31870 A3 1.58378 -0.01137 0.00000 0.03274 0.03016 1.61393 A4 1.87257 -0.00007 0.00000 -0.00053 -0.00053 1.87204 A5 1.87209 0.00003 0.00000 0.00131 0.00131 1.87340 A6 1.94208 0.00039 0.00000 0.00306 0.00306 1.94514 A7 1.87059 0.00005 0.00000 -0.00113 -0.00114 1.86945 A8 1.92918 0.00021 0.00000 -0.00011 -0.00011 1.92906 A9 1.97278 -0.00060 0.00000 -0.00261 -0.00261 1.97017 A10 1.87238 0.00008 0.00000 -0.00253 -0.00254 1.86984 A11 1.87053 0.00000 0.00000 0.00379 0.00379 1.87431 A12 1.92989 0.00016 0.00000 0.00067 0.00066 1.93056 A13 1.87079 0.00022 0.00000 0.00340 0.00340 1.87420 A14 1.97337 -0.00072 0.00000 -0.00571 -0.00572 1.96765 A15 1.94220 0.00029 0.00000 0.00081 0.00081 1.94300 A16 2.12091 0.00104 0.00000 0.00996 0.00892 2.12983 A17 2.10204 -0.00129 0.00000 -0.00667 -0.00774 2.09430 A18 2.05586 0.00008 0.00000 -0.01075 -0.01179 2.04407 A19 2.12351 -0.00032 0.00000 -0.01916 -0.02009 2.10342 A20 2.10247 0.00128 0.00000 0.02326 0.02223 2.12470 A21 2.05475 -0.00107 0.00000 -0.00928 -0.01015 2.04461 D1 -1.01841 0.00129 0.00000 0.20291 0.19192 -0.82649 D2 2.02048 -0.00069 0.00000 0.11507 0.10406 2.12454 D3 2.02895 0.00163 0.00000 0.07394 0.08496 2.11391 D4 -1.21534 -0.00034 0.00000 -0.01390 -0.00291 -1.21824 D5 -1.21455 0.00166 0.00000 0.03064 0.02020 -1.19435 D6 1.85024 -0.00007 0.00000 -0.05101 -0.06230 1.78794 D7 1.99038 0.00357 0.00000 0.14453 0.15582 2.14621 D8 -1.22801 0.00184 0.00000 0.06288 0.07332 -1.15469 D9 2.05764 -0.00109 0.00000 -0.03947 -0.03941 2.01823 D10 -0.98387 0.00091 0.00000 0.04594 0.04587 -0.93800 D11 -2.14677 -0.00080 0.00000 -0.03823 -0.03817 -2.18494 D12 1.09490 0.00121 0.00000 0.04718 0.04711 1.14201 D13 -0.05017 -0.00099 0.00000 -0.04154 -0.04147 -0.09164 D14 -3.09167 0.00101 0.00000 0.04387 0.04380 -3.04787 D15 -2.13451 -0.00055 0.00000 -0.02928 -0.02894 -2.16344 D16 1.08187 0.00104 0.00000 0.04883 0.04848 1.13036 D17 -0.03470 -0.00082 0.00000 -0.03595 -0.03560 -0.07030 D18 -3.10150 0.00077 0.00000 0.04216 0.04182 -3.05969 D19 2.07192 -0.00084 0.00000 -0.03498 -0.03464 2.03728 D20 -0.99489 0.00075 0.00000 0.04312 0.04278 -0.95211 Item Value Threshold Converged? Maximum Force 0.023661 0.000450 NO RMS Force 0.004519 0.000300 NO Maximum Displacement 0.306465 0.001800 NO RMS Displacement 0.113047 0.001200 NO Predicted change in Energy=-4.785187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.075730 -0.271323 -0.061564 2 1 0 -0.016395 -1.230910 0.164668 3 6 0 2.215866 0.673593 -0.472952 4 1 0 2.803716 0.361019 -1.347215 5 1 0 2.510445 1.705424 -0.233768 6 1 0 2.526093 0.045511 0.371063 7 6 0 -2.331839 0.778986 0.138785 8 1 0 -2.620350 1.714787 -0.360137 9 1 0 -2.652152 -0.045552 -0.510441 10 1 0 -2.913310 0.709702 1.068452 11 6 0 0.751898 0.597538 -0.744860 12 6 0 -0.866778 0.760593 0.413075 13 1 0 0.382954 1.122593 -1.622407 14 1 0 -0.484244 1.498665 1.111227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.987678 0.000000 3 C 2.512672 3.002778 0.000000 4 H 3.216204 3.573942 1.098911 0.000000 5 H 3.259675 3.894320 1.099391 1.770083 0.000000 6 H 2.656507 2.852384 1.096854 1.768926 1.766742 7 C 2.496661 3.066207 4.589875 5.362539 4.944168 8 H 3.241739 3.966501 4.948313 5.676928 5.132360 9 H 2.624959 2.967837 4.920992 5.534617 5.458467 10 H 3.207991 3.602071 5.355901 6.216222 5.666070 11 C 1.380863 2.181911 1.490946 2.151449 2.140353 12 C 1.384157 2.179665 3.208630 4.090331 3.566055 13 H 2.142341 2.981961 2.209618 2.552610 2.606574 14 H 2.162217 2.926676 3.237431 4.260148 3.289365 6 7 8 9 10 6 H 0.000000 7 C 4.918480 0.000000 8 H 5.459580 1.099039 0.000000 9 H 5.253528 1.097250 1.767031 0.000000 10 H 5.524002 1.098721 1.771126 1.769608 0.000000 11 C 2.167437 3.212972 3.573278 3.472185 4.090773 12 C 3.467662 1.490630 2.140879 2.165712 2.149512 13 H 3.118825 3.254223 3.311171 3.436989 4.275108 14 H 3.423686 2.208436 2.602801 3.116767 2.554340 11 12 13 14 11 C 0.000000 12 C 1.996876 0.000000 13 H 1.087148 2.415794 0.000000 14 H 2.405231 1.085587 2.892441 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007692 0.796624 -0.022771 2 1 0 -0.037668 1.777164 0.086735 3 6 0 -2.291453 -0.206761 0.121005 4 1 0 -3.038351 -0.014144 -0.661713 5 1 0 -2.506572 -1.200251 0.539768 6 1 0 -2.460490 0.524229 0.921111 7 6 0 2.292500 -0.205869 -0.112084 8 1 0 2.512463 -1.197083 -0.532794 9 1 0 2.464024 0.528792 -0.908833 10 1 0 3.031946 -0.012708 0.677280 11 6 0 -0.904862 -0.158550 -0.424854 12 6 0 0.902470 -0.160136 0.424298 13 1 0 -0.687315 -0.791433 -1.281605 14 1 0 0.676191 -0.803043 1.269263 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1176627 2.5116873 2.4235667 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8744856038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.032974 -0.000712 -0.002168 Ang= -3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.820710663023E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000111198 0.001890170 -0.002463658 2 1 0.000948544 -0.002516660 0.000638550 3 6 -0.000679061 -0.001039522 -0.000797378 4 1 -0.000004026 0.000082579 -0.000080937 5 1 -0.000038805 0.000017821 0.000070286 6 1 0.000039170 0.000068705 0.000012879 7 6 0.000270982 -0.000425774 0.001282109 8 1 0.000031215 -0.000018969 -0.000088576 9 1 -0.000019176 0.000015205 -0.000016941 10 1 -0.000062031 0.000100860 0.000046133 11 6 0.004590282 -0.000032235 0.001111624 12 6 -0.005607644 0.000994781 0.001158727 13 1 -0.000799641 0.000529203 0.001830600 14 1 0.001218994 0.000333835 -0.002703420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005607644 RMS 0.001469422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003016894 RMS 0.000995102 Search for a saddle point. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07144 -0.00006 0.00001 0.00615 0.01316 Eigenvalues --- 0.01593 0.02166 0.04470 0.04525 0.04599 Eigenvalues --- 0.04668 0.05390 0.09662 0.09834 0.10660 Eigenvalues --- 0.10803 0.10938 0.11565 0.11663 0.12491 Eigenvalues --- 0.12764 0.13836 0.14363 0.25676 0.25876 Eigenvalues --- 0.25893 0.26116 0.26125 0.26746 0.27433 Eigenvalues --- 0.27910 0.28078 0.39887 0.42959 0.49100 Eigenvalues --- 0.61627 Eigenvectors required to have negative eigenvalues: A3 D4 A1 D2 D3 1 -0.57276 -0.36285 0.35373 -0.27925 -0.26688 D6 A2 D8 D1 D5 1 -0.25698 0.20459 -0.20379 -0.18328 -0.17972 RFO step: Lambda0=2.522481243D-04 Lambda=-5.79493372D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08025766 RMS(Int)= 0.00328557 Iteration 2 RMS(Cart)= 0.00486700 RMS(Int)= 0.00061081 Iteration 3 RMS(Cart)= 0.00001266 RMS(Int)= 0.00061073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86644 0.00265 0.00000 0.00869 0.00869 1.87513 R2 2.60945 0.00057 0.00000 0.01393 0.01393 2.62338 R3 2.61568 0.00302 0.00000 0.01326 0.01326 2.62894 R4 2.07664 0.00004 0.00000 0.00002 0.00002 2.07666 R5 2.07755 0.00002 0.00000 0.00037 0.00037 2.07792 R6 2.07275 -0.00002 0.00000 0.00000 0.00000 2.07275 R7 2.81748 -0.00086 0.00000 -0.00301 -0.00301 2.81447 R8 2.07688 0.00002 0.00000 0.00063 0.00063 2.07751 R9 2.07350 0.00000 0.00000 0.00086 0.00086 2.07436 R10 2.07628 0.00007 0.00000 0.00014 0.00014 2.07642 R11 2.81688 -0.00045 0.00000 -0.00384 -0.00384 2.81304 R12 2.05441 -0.00095 0.00000 -0.00438 -0.00438 2.05003 R13 2.05146 -0.00108 0.00000 -0.00020 -0.00020 2.05127 A1 2.33043 -0.00186 0.00000 0.01110 0.00891 2.33934 A2 2.31870 0.00046 0.00000 0.02517 0.02248 2.34118 A3 1.61393 0.00126 0.00000 -0.06030 -0.06273 1.55120 A4 1.87204 0.00002 0.00000 -0.00046 -0.00046 1.87158 A5 1.87340 0.00004 0.00000 0.00113 0.00113 1.87453 A6 1.94514 -0.00003 0.00000 -0.00002 -0.00002 1.94512 A7 1.86945 -0.00005 0.00000 -0.00196 -0.00196 1.86749 A8 1.92906 -0.00009 0.00000 0.00078 0.00078 1.92985 A9 1.97017 0.00011 0.00000 0.00042 0.00042 1.97059 A10 1.86984 -0.00004 0.00000 -0.00162 -0.00162 1.86822 A11 1.87431 -0.00001 0.00000 0.00022 0.00022 1.87453 A12 1.93056 -0.00007 0.00000 0.00350 0.00350 1.93406 A13 1.87420 0.00001 0.00000 0.00066 0.00066 1.87486 A14 1.96765 0.00003 0.00000 0.00117 0.00117 1.96882 A15 1.94300 0.00007 0.00000 -0.00397 -0.00397 1.93904 A16 2.12983 0.00037 0.00000 -0.00030 -0.00063 2.12920 A17 2.09430 -0.00086 0.00000 -0.01332 -0.01361 2.08069 A18 2.04407 0.00051 0.00000 0.00591 0.00554 2.04961 A19 2.10342 0.00131 0.00000 0.00819 0.00804 2.11146 A20 2.12470 -0.00162 0.00000 -0.01114 -0.01130 2.11340 A21 2.04461 0.00038 0.00000 0.00728 0.00714 2.05174 D1 -0.82649 0.00154 0.00000 0.07708 0.07632 -0.75017 D2 2.12454 0.00174 0.00000 0.02913 0.02870 2.15324 D3 2.11391 0.00105 0.00000 -0.04073 -0.04030 2.07361 D4 -1.21824 0.00125 0.00000 -0.08868 -0.08792 -1.30616 D5 -1.19435 0.00113 0.00000 -0.06271 -0.06280 -1.25715 D6 1.78794 0.00165 0.00000 -0.02926 -0.02956 1.75838 D7 2.14621 0.00205 0.00000 0.05634 0.05664 2.20284 D8 -1.15469 0.00257 0.00000 0.08979 0.08988 -1.06481 D9 2.01823 0.00012 0.00000 -0.00320 -0.00329 2.01494 D10 -0.93800 0.00007 0.00000 0.04541 0.04550 -0.89250 D11 -2.18494 0.00007 0.00000 -0.00327 -0.00336 -2.18830 D12 1.14201 0.00001 0.00000 0.04534 0.04543 1.18744 D13 -0.09164 0.00001 0.00000 -0.00495 -0.00503 -0.09667 D14 -3.04787 -0.00004 0.00000 0.04367 0.04375 -3.00412 D15 -2.16344 0.00024 0.00000 0.09814 0.09822 -2.06522 D16 1.13036 -0.00008 0.00000 0.06784 0.06776 1.19812 D17 -0.07030 0.00016 0.00000 0.09932 0.09940 0.02910 D18 -3.05969 -0.00016 0.00000 0.06901 0.06894 -2.99075 D19 2.03728 0.00025 0.00000 0.09814 0.09822 2.13550 D20 -0.95211 -0.00007 0.00000 0.06784 0.06776 -0.88435 Item Value Threshold Converged? Maximum Force 0.003017 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.242719 0.001800 NO RMS Displacement 0.082149 0.001200 NO Predicted change in Energy=-1.883437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.093571 -0.328359 -0.134059 2 1 0 -0.000515 -1.286865 0.105143 3 6 0 2.185553 0.696028 -0.438248 4 1 0 2.806883 0.433830 -1.305906 5 1 0 2.447175 1.724118 -0.148975 6 1 0 2.486765 0.043300 0.390185 7 6 0 -2.317820 0.790662 0.155090 8 1 0 -2.590324 1.687026 -0.420142 9 1 0 -2.704766 -0.075717 -0.396833 10 1 0 -2.855779 0.838144 1.112010 11 6 0 0.734275 0.595403 -0.757383 12 6 0 -0.846211 0.727383 0.370230 13 1 0 0.381187 1.108025 -1.645866 14 1 0 -0.402678 1.467649 1.028681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.992276 0.000000 3 C 2.517202 3.001004 0.000000 4 H 3.219750 3.582364 1.098921 0.000000 5 H 3.266232 3.888673 1.099589 1.769950 0.000000 6 H 2.659153 2.834986 1.096852 1.769666 1.765620 7 C 2.506611 3.112638 4.543278 5.340826 4.865077 8 H 3.221396 3.978324 4.877643 5.611142 5.044928 9 H 2.636516 3.005301 4.951013 5.609307 5.462906 10 H 3.247031 3.698916 5.276223 6.170537 5.522351 11 C 1.388235 2.196998 1.489355 2.150043 2.139669 12 C 1.391174 2.200606 3.137868 4.029975 3.479863 13 H 2.138727 2.991191 2.209936 2.540494 2.624606 14 H 2.161748 2.932917 3.073470 4.101263 3.094238 6 7 8 9 10 6 H 0.000000 7 C 4.868045 0.000000 8 H 5.397712 1.099372 0.000000 9 H 5.252196 1.097706 1.766607 0.000000 10 H 5.449366 1.098795 1.771597 1.770467 0.000000 11 C 2.166322 3.191554 3.515442 3.522414 4.054879 12 C 3.402513 1.488598 2.141853 2.165083 2.144964 13 H 3.116505 3.260185 3.266117 3.533332 4.261064 14 H 3.284102 2.211163 2.633061 3.116678 2.533955 11 12 13 14 11 C 0.000000 12 C 1.945988 0.000000 13 H 1.084829 2.390824 0.000000 14 H 2.289869 1.085483 2.810156 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.011308 0.841513 -0.007141 2 1 0 -0.062526 1.805075 0.218040 3 6 0 -2.258076 -0.238912 0.130267 4 1 0 -3.030776 -0.017561 -0.619111 5 1 0 -2.437068 -1.262372 0.490250 6 1 0 -2.423630 0.433704 0.980717 7 6 0 2.279837 -0.221525 -0.089765 8 1 0 2.468645 -1.130068 -0.679272 9 1 0 2.539477 0.634501 -0.725977 10 1 0 2.980858 -0.227172 0.756337 11 6 0 -0.890083 -0.118655 -0.446198 12 6 0 0.869034 -0.181753 0.383497 13 1 0 -0.687858 -0.652123 -1.368895 14 1 0 0.569445 -0.909507 1.131089 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4845360 2.5713340 2.4589001 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.0990588212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999202 -0.039892 0.001807 0.000737 Ang= -4.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.820268513280E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003744356 -0.002927760 -0.004069390 2 1 0.001629932 0.001253151 0.002277146 3 6 0.000527546 0.000569467 0.000073656 4 1 -0.000022279 -0.000011546 -0.000004816 5 1 0.000135749 0.000006521 -0.000003016 6 1 0.000059950 -0.000041473 -0.000029921 7 6 0.000332472 0.000311445 -0.001134979 8 1 -0.000112805 -0.000067625 -0.000086399 9 1 0.000193837 -0.000063473 -0.000024616 10 1 0.000097918 0.000021229 0.000034152 11 6 -0.000361012 -0.000597633 -0.000626254 12 6 0.003355002 0.001725247 0.001357332 13 1 0.000084610 -0.000184429 -0.001297304 14 1 -0.002176564 0.000006879 0.003534408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069390 RMS 0.001436595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003523341 RMS 0.001056125 Search for a saddle point. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07177 -0.00749 0.00000 0.00340 0.01469 Eigenvalues --- 0.01569 0.02530 0.04470 0.04526 0.04601 Eigenvalues --- 0.04668 0.05459 0.09633 0.09769 0.10754 Eigenvalues --- 0.10795 0.11158 0.11567 0.11946 0.12495 Eigenvalues --- 0.12805 0.13935 0.14470 0.25691 0.25876 Eigenvalues --- 0.25895 0.26117 0.26125 0.26751 0.27524 Eigenvalues --- 0.27908 0.28094 0.39854 0.42959 0.49103 Eigenvalues --- 0.61630 Eigenvectors required to have negative eigenvalues: A3 D4 A1 D3 D2 1 0.57390 0.37331 -0.34431 0.27160 0.26952 D6 D8 A2 D5 D1 1 0.26204 0.20296 -0.20260 0.18612 0.16780 RFO step: Lambda0=5.607676176D-06 Lambda=-7.99115962D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09659803 RMS(Int)= 0.01914344 Iteration 2 RMS(Cart)= 0.02119968 RMS(Int)= 0.00266252 Iteration 3 RMS(Cart)= 0.00043394 RMS(Int)= 0.00264750 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00264750 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00264750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87513 -0.00051 0.00000 0.00130 0.00130 1.87643 R2 2.62338 0.00093 0.00000 -0.01597 -0.01597 2.60741 R3 2.62894 0.00189 0.00000 0.01789 0.01789 2.64682 R4 2.07666 -0.00001 0.00000 0.00024 0.00024 2.07690 R5 2.07792 0.00004 0.00000 0.00125 0.00125 2.07917 R6 2.07275 0.00002 0.00000 -0.00006 -0.00006 2.07269 R7 2.81447 0.00073 0.00000 0.00095 0.00095 2.81543 R8 2.07751 0.00002 0.00000 0.00056 0.00056 2.07808 R9 2.07436 -0.00001 0.00000 0.00107 0.00107 2.07543 R10 2.07642 -0.00002 0.00000 -0.00093 -0.00093 2.07549 R11 2.81304 -0.00032 0.00000 -0.00134 -0.00134 2.81170 R12 2.05003 0.00095 0.00000 0.01053 0.01053 2.06056 R13 2.05127 0.00126 0.00000 -0.00079 -0.00079 2.05048 A1 2.33934 -0.00049 0.00000 -0.09898 -0.10699 2.23235 A2 2.34118 -0.00211 0.00000 -0.04033 -0.05279 2.28839 A3 1.55120 0.00252 0.00000 0.06089 0.05097 1.60217 A4 1.87158 -0.00006 0.00000 -0.00262 -0.00262 1.86896 A5 1.87453 -0.00004 0.00000 0.00026 0.00025 1.87478 A6 1.94512 -0.00010 0.00000 0.00131 0.00131 1.94643 A7 1.86749 -0.00006 0.00000 -0.00116 -0.00116 1.86634 A8 1.92985 0.00020 0.00000 -0.00110 -0.00109 1.92875 A9 1.97059 0.00004 0.00000 0.00297 0.00297 1.97356 A10 1.86822 0.00000 0.00000 -0.00042 -0.00042 1.86780 A11 1.87453 0.00002 0.00000 0.00250 0.00250 1.87703 A12 1.93406 0.00026 0.00000 0.00076 0.00076 1.93482 A13 1.87486 0.00017 0.00000 0.00242 0.00242 1.87728 A14 1.96882 -0.00033 0.00000 -0.00355 -0.00356 1.96526 A15 1.93904 -0.00011 0.00000 -0.00136 -0.00136 1.93768 A16 2.12920 0.00074 0.00000 0.02517 0.02466 2.15386 A17 2.08069 -0.00028 0.00000 -0.02691 -0.02739 2.05330 A18 2.04961 -0.00050 0.00000 -0.01098 -0.01155 2.03806 A19 2.11146 -0.00266 0.00000 -0.04472 -0.04471 2.06675 A20 2.11340 0.00352 0.00000 0.05571 0.05570 2.16909 A21 2.05174 -0.00094 0.00000 -0.01117 -0.01116 2.04058 D1 -0.75017 -0.00009 0.00000 0.24906 0.24506 -0.50511 D2 2.15324 -0.00034 0.00000 0.18442 0.18078 2.33402 D3 2.07361 -0.00060 0.00000 0.02025 0.02389 2.09750 D4 -1.30616 -0.00085 0.00000 -0.04438 -0.04039 -1.34655 D5 -1.25715 -0.00168 0.00000 -0.27519 -0.27573 -1.53288 D6 1.75838 -0.00250 0.00000 -0.27773 -0.27842 1.47996 D7 2.20284 -0.00169 0.00000 -0.02729 -0.02660 2.17624 D8 -1.06481 -0.00250 0.00000 -0.02983 -0.02929 -1.09410 D9 2.01494 -0.00013 0.00000 0.02108 0.02101 2.03595 D10 -0.89250 0.00009 0.00000 0.08681 0.08689 -0.80561 D11 -2.18830 -0.00014 0.00000 0.01792 0.01784 -2.17046 D12 1.18744 0.00008 0.00000 0.08365 0.08373 1.27117 D13 -0.09667 -0.00004 0.00000 0.01767 0.01760 -0.07908 D14 -3.00412 0.00018 0.00000 0.08341 0.08348 -2.92064 D15 -2.06522 -0.00015 0.00000 0.21721 0.21727 -1.84796 D16 1.19812 0.00032 0.00000 0.21484 0.21479 1.41290 D17 0.02910 -0.00019 0.00000 0.21479 0.21485 0.24395 D18 -2.99075 0.00028 0.00000 0.21242 0.21237 -2.77838 D19 2.13550 -0.00027 0.00000 0.21446 0.21452 2.35001 D20 -0.88435 0.00020 0.00000 0.21209 0.21203 -0.67231 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.250111 0.001800 NO RMS Displacement 0.097962 0.001200 NO Predicted change in Energy=-3.829823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.116275 -0.280279 -0.166034 2 1 0 0.089562 -1.201923 0.140858 3 6 0 2.206419 0.670469 -0.463199 4 1 0 2.793817 0.462111 -1.368441 5 1 0 2.505992 1.666989 -0.105769 6 1 0 2.517049 -0.050398 0.302877 7 6 0 -2.337684 0.781246 0.146269 8 1 0 -2.580828 1.597874 -0.548911 9 1 0 -2.709044 -0.147776 -0.306731 10 1 0 -2.908381 0.951093 1.069157 11 6 0 0.743087 0.633569 -0.740651 12 6 0 -0.876327 0.738307 0.422686 13 1 0 0.398141 1.163132 -1.629217 14 1 0 -0.495354 1.436212 1.161034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.992965 0.000000 3 C 2.527278 2.889952 0.000000 4 H 3.235051 3.515678 1.099050 0.000000 5 H 3.266767 3.759071 1.100252 1.768874 0.000000 6 H 2.684607 2.691646 1.096819 1.769907 1.765370 7 C 2.481739 3.134408 4.586131 5.359897 4.930443 8 H 3.122191 3.930092 4.877003 5.554133 5.106554 9 H 2.599963 3.023864 4.985557 5.637434 5.525428 10 H 3.292086 3.805900 5.346779 6.220614 5.586447 11 C 1.379784 2.138500 1.489860 2.151514 2.139829 12 C 1.400638 2.185603 3.208226 4.093211 3.547082 13 H 2.118717 2.970164 2.207303 2.509721 2.649114 14 H 2.202534 2.888363 3.244083 4.262132 3.265904 6 7 8 9 10 6 H 0.000000 7 C 4.927940 0.000000 8 H 5.425006 1.099670 0.000000 9 H 5.262429 1.098271 1.767027 0.000000 10 H 5.570050 1.098301 1.773065 1.772093 0.000000 11 C 2.168802 3.209297 3.466275 3.565949 4.087718 12 C 3.485887 1.487890 2.142004 2.162417 2.142999 13 H 3.113746 3.283737 3.198487 3.622436 4.273086 14 H 3.467134 2.202932 2.701712 3.092536 2.463023 11 12 13 14 11 C 0.000000 12 C 1.996703 0.000000 13 H 1.090402 2.452560 0.000000 14 H 2.407152 1.085067 2.942518 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020874 0.801776 -0.041260 2 1 0 -0.151772 1.728293 0.271371 3 6 0 -2.288619 -0.211603 0.121340 4 1 0 -3.037519 -0.047521 -0.666148 5 1 0 -2.488896 -1.202093 0.556510 6 1 0 -2.474427 0.527418 0.910222 7 6 0 2.291551 -0.197252 -0.111985 8 1 0 2.426773 -1.031109 -0.816025 9 1 0 2.546825 0.724215 -0.652293 10 1 0 3.026159 -0.322643 0.694793 11 6 0 -0.902458 -0.150482 -0.421344 12 6 0 0.904843 -0.178590 0.427003 13 1 0 -0.710855 -0.701712 -1.342435 14 1 0 0.685689 -0.859708 1.242736 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0608169 2.5121532 2.4267427 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8428385146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006564 -0.001796 -0.000889 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.814913420973E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003329864 -0.004690174 -0.002771426 2 1 -0.000768182 -0.001893656 0.005549676 3 6 -0.001118348 0.000843081 0.001800966 4 1 -0.000244228 -0.000052131 -0.000087653 5 1 0.000107488 -0.000017058 -0.000040547 6 1 0.000043175 -0.000040142 -0.000079335 7 6 -0.000370883 0.000766590 0.000112868 8 1 -0.000089025 -0.000078552 -0.000040726 9 1 0.000013711 -0.000040715 -0.000088479 10 1 -0.000341555 0.000143913 -0.000123610 11 6 0.001006934 0.005796212 -0.003100928 12 6 0.002348961 -0.001044034 -0.000013850 13 1 -0.000194756 0.001853656 0.002181641 14 1 0.002936574 -0.001546991 -0.003298598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005796212 RMS 0.001969531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012322709 RMS 0.002648723 Search for a saddle point. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07126 -0.00392 0.00000 0.00442 0.01478 Eigenvalues --- 0.01681 0.02473 0.04472 0.04526 0.04602 Eigenvalues --- 0.04668 0.05930 0.09552 0.09603 0.10665 Eigenvalues --- 0.10784 0.11148 0.11570 0.11843 0.12489 Eigenvalues --- 0.12793 0.14043 0.14510 0.25748 0.25879 Eigenvalues --- 0.25905 0.26118 0.26125 0.26749 0.27580 Eigenvalues --- 0.27908 0.28108 0.39877 0.42965 0.49079 Eigenvalues --- 0.61657 Eigenvectors required to have negative eigenvalues: A3 D4 D6 A1 D3 1 -0.57065 -0.37719 -0.31389 0.30417 -0.26231 D5 D2 D8 A2 D7 1 -0.23690 -0.23039 -0.20848 0.17956 -0.13149 RFO step: Lambda0=1.134235184D-03 Lambda=-6.93562621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09076566 RMS(Int)= 0.04597113 Iteration 2 RMS(Cart)= 0.05041247 RMS(Int)= 0.00931377 Iteration 3 RMS(Cart)= 0.00434517 RMS(Int)= 0.00895928 Iteration 4 RMS(Cart)= 0.00002329 RMS(Int)= 0.00895927 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00895927 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00895927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87643 0.00331 0.00000 0.02300 0.02300 1.89943 R2 2.60741 0.00502 0.00000 0.00671 0.00671 2.61412 R3 2.64682 -0.00520 0.00000 0.00320 0.00320 2.65003 R4 2.07690 -0.00005 0.00000 0.00165 0.00165 2.07856 R5 2.07917 0.00000 0.00000 0.00091 0.00091 2.08009 R6 2.07269 -0.00002 0.00000 -0.00063 -0.00063 2.07206 R7 2.81543 -0.00088 0.00000 -0.00590 -0.00590 2.80953 R8 2.07808 -0.00001 0.00000 0.00054 0.00054 2.07861 R9 2.07543 0.00007 0.00000 0.00195 0.00195 2.07738 R10 2.07549 0.00010 0.00000 0.00005 0.00005 2.07554 R11 2.81170 0.00082 0.00000 -0.00825 -0.00825 2.80346 R12 2.06056 -0.00082 0.00000 -0.00197 -0.00197 2.05859 R13 2.05048 -0.00221 0.00000 -0.00564 -0.00564 2.04484 A1 2.23235 0.00769 0.00000 -0.07870 -0.11702 2.11533 A2 2.28839 0.00189 0.00000 -0.11991 -0.15066 2.13773 A3 1.60217 -0.01232 0.00000 -0.04755 -0.07863 1.52354 A4 1.86896 0.00007 0.00000 -0.00293 -0.00293 1.86603 A5 1.87478 0.00008 0.00000 -0.00282 -0.00282 1.87196 A6 1.94643 -0.00046 0.00000 -0.00242 -0.00241 1.94401 A7 1.86634 -0.00002 0.00000 0.00148 0.00147 1.86780 A8 1.92875 0.00024 0.00000 0.00166 0.00165 1.93040 A9 1.97356 0.00011 0.00000 0.00469 0.00468 1.97824 A10 1.86780 -0.00009 0.00000 -0.00094 -0.00094 1.86686 A11 1.87703 -0.00025 0.00000 -0.00167 -0.00169 1.87535 A12 1.93482 0.00003 0.00000 0.00510 0.00510 1.93992 A13 1.87728 -0.00010 0.00000 0.00165 0.00166 1.87894 A14 1.96526 -0.00016 0.00000 -0.00864 -0.00863 1.95663 A15 1.93768 0.00054 0.00000 0.00447 0.00446 1.94214 A16 2.15386 -0.00119 0.00000 0.02984 0.02818 2.18203 A17 2.05330 0.00105 0.00000 -0.02144 -0.02326 2.03004 A18 2.03806 0.00055 0.00000 0.01862 0.01708 2.05514 A19 2.06675 0.00318 0.00000 0.01428 0.01222 2.07897 A20 2.16909 -0.00516 0.00000 -0.02836 -0.03043 2.13867 A21 2.04058 0.00210 0.00000 0.02699 0.02494 2.06553 D1 -0.50511 0.00211 0.00000 0.36339 0.35568 -0.14942 D2 2.33402 0.00379 0.00000 0.47097 0.46199 2.79601 D3 2.09750 -0.00323 0.00000 -0.04171 -0.03273 2.06477 D4 -1.34655 -0.00155 0.00000 0.06587 0.07358 -1.27298 D5 -1.53288 -0.00156 0.00000 -0.30157 -0.28771 -1.82059 D6 1.47996 -0.00014 0.00000 -0.17693 -0.16543 1.31453 D7 2.17624 0.00137 0.00000 0.10258 0.09108 2.26732 D8 -1.09410 0.00279 0.00000 0.22723 0.21336 -0.88074 D9 2.03595 0.00084 0.00000 0.07001 0.07052 2.10647 D10 -0.80561 -0.00091 0.00000 -0.03028 -0.03079 -0.83640 D11 -2.17046 0.00079 0.00000 0.06586 0.06637 -2.10409 D12 1.27117 -0.00096 0.00000 -0.03442 -0.03494 1.23623 D13 -0.07908 0.00100 0.00000 0.07209 0.07261 -0.00647 D14 -2.92064 -0.00075 0.00000 -0.02819 -0.02870 -2.94933 D15 -1.84796 0.00052 0.00000 0.12614 0.12698 -1.72098 D16 1.41290 -0.00025 0.00000 0.01473 0.01392 1.42682 D17 0.24395 0.00031 0.00000 0.12265 0.12347 0.36742 D18 -2.77838 -0.00045 0.00000 0.01123 0.01041 -2.76797 D19 2.35001 0.00046 0.00000 0.12196 0.12278 2.47279 D20 -0.67231 -0.00031 0.00000 0.01055 0.00971 -0.66260 Item Value Threshold Converged? Maximum Force 0.012323 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.365533 0.001800 NO RMS Displacement 0.129554 0.001200 NO Predicted change in Energy=-4.797349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.157532 -0.356847 -0.281100 2 1 0 0.172674 -1.162066 0.221776 3 6 0 2.170201 0.664795 -0.430982 4 1 0 2.785413 0.604552 -1.340774 5 1 0 2.417923 1.617992 0.060615 6 1 0 2.501207 -0.137434 0.239200 7 6 0 -2.326168 0.784619 0.150239 8 1 0 -2.575574 1.522155 -0.626766 9 1 0 -2.768145 -0.172233 -0.162098 10 1 0 -2.829079 1.097720 1.075102 11 6 0 0.719894 0.603233 -0.752249 12 6 0 -0.858523 0.685326 0.342620 13 1 0 0.349155 1.246681 -1.549260 14 1 0 -0.371273 1.422133 0.967603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005136 0.000000 3 C 2.546479 2.784534 0.000000 4 H 3.272326 3.519788 1.099925 0.000000 5 H 3.263392 3.577127 1.100735 1.768050 0.000000 6 H 2.718041 2.544060 1.096486 1.768511 1.766450 7 C 2.488369 3.168424 4.535362 5.327645 4.817566 8 H 3.081731 3.934201 4.826570 5.485616 5.041497 9 H 2.619837 3.126587 5.015992 5.730155 5.490884 10 H 3.330498 3.852962 5.239133 6.132062 5.369441 11 C 1.383333 2.089128 1.486739 2.147728 2.138641 12 C 1.402334 2.119158 3.126028 4.014799 3.418258 13 H 2.106244 2.994959 2.214801 2.528072 2.647521 14 H 2.183968 2.744125 2.998114 3.995211 2.939490 6 7 8 9 10 6 H 0.000000 7 C 4.915449 0.000000 8 H 5.410900 1.099955 0.000000 9 H 5.284725 1.099301 1.767470 0.000000 10 H 5.535005 1.098327 1.772220 1.774023 0.000000 11 C 2.169017 3.182118 3.423488 3.621607 4.022305 12 C 3.460551 1.483526 2.142022 2.153324 2.142356 13 H 3.121809 3.202991 3.079111 3.695280 4.124395 14 H 3.348725 2.212718 2.722308 3.092446 2.481453 11 12 13 14 11 C 0.000000 12 C 1.922726 0.000000 13 H 1.089358 2.313616 0.000000 14 H 2.195252 1.082082 2.623814 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.034615 0.860797 -0.082842 2 1 0 -0.227601 1.639328 0.496322 3 6 0 -2.253745 -0.235575 0.131479 4 1 0 -3.017399 -0.170298 -0.657449 5 1 0 -2.385750 -1.210522 0.625108 6 1 0 -2.487960 0.535112 0.875432 7 6 0 2.277230 -0.217355 -0.067117 8 1 0 2.410890 -0.923139 -0.900126 9 1 0 2.631175 0.762753 -0.417224 10 1 0 2.940203 -0.539533 0.747126 11 6 0 -0.882455 -0.114903 -0.430120 12 6 0 0.862098 -0.174210 0.376041 13 1 0 -0.635469 -0.721941 -1.300294 14 1 0 0.510834 -0.945078 1.049301 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7121560 2.5874266 2.4687867 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.3647080579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.018607 0.004146 0.000302 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.819804578077E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002250616 -0.027377963 0.000232963 2 1 -0.001074736 -0.005436522 0.000912527 3 6 -0.001467738 0.001773807 0.002864480 4 1 -0.000560029 -0.000229063 -0.000255968 5 1 0.000543769 -0.000001774 0.000072512 6 1 -0.000030736 -0.000389279 -0.000011857 7 6 -0.000290758 0.002584447 -0.003903452 8 1 -0.000744517 -0.000035636 -0.000169433 9 1 0.000026218 -0.000155720 -0.000088715 10 1 0.000561241 -0.000067819 0.000116793 11 6 0.001814297 0.016563632 -0.014416658 12 6 -0.001913867 0.014056067 0.012680703 13 1 0.004992663 -0.001680982 -0.007461256 14 1 -0.004106423 0.000396805 0.009427361 ------------------------------------------------------------------- Cartesian Forces: Max 0.027377963 RMS 0.006655463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023736314 RMS 0.005520157 Search for a saddle point. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06775 -0.00003 0.00044 0.00599 0.01484 Eigenvalues --- 0.01736 0.02536 0.04471 0.04526 0.04601 Eigenvalues --- 0.04668 0.05111 0.09324 0.09689 0.10617 Eigenvalues --- 0.10804 0.11190 0.11557 0.11918 0.12510 Eigenvalues --- 0.12800 0.14033 0.14930 0.25742 0.25880 Eigenvalues --- 0.25900 0.26118 0.26125 0.26741 0.27654 Eigenvalues --- 0.27912 0.28107 0.39888 0.43086 0.49032 Eigenvalues --- 0.63061 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 0.62995 0.36919 0.33008 0.27239 0.26948 A1 D8 D2 D7 A2 1 -0.22759 0.19209 0.15902 0.13440 -0.12515 RFO step: Lambda0=1.030093556D-03 Lambda=-5.98483106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12498434 RMS(Int)= 0.00540538 Iteration 2 RMS(Cart)= 0.00864957 RMS(Int)= 0.00285271 Iteration 3 RMS(Cart)= 0.00003491 RMS(Int)= 0.00285268 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00285268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89943 0.00446 0.00000 0.01511 0.01511 1.91455 R2 2.61412 0.02103 0.00000 0.00709 0.00709 2.62121 R3 2.65003 0.02374 0.00000 0.02637 0.02637 2.67640 R4 2.07856 -0.00009 0.00000 0.00113 0.00113 2.07969 R5 2.08009 0.00015 0.00000 0.00006 0.00006 2.08014 R6 2.07206 0.00027 0.00000 0.00130 0.00130 2.07336 R7 2.80953 -0.00085 0.00000 -0.00250 -0.00250 2.80703 R8 2.07861 0.00026 0.00000 0.00063 0.00063 2.07924 R9 2.07738 0.00015 0.00000 -0.00003 -0.00003 2.07735 R10 2.07554 -0.00018 0.00000 0.00025 0.00025 2.07579 R11 2.80346 0.00112 0.00000 -0.00056 -0.00056 2.80290 R12 2.05859 0.00277 0.00000 -0.00098 -0.00098 2.05760 R13 2.04484 0.00387 0.00000 -0.00020 -0.00020 2.04464 A1 2.11533 0.00558 0.00000 0.09134 0.09096 2.20629 A2 2.13773 -0.00650 0.00000 -0.04812 -0.06148 2.07625 A3 1.52354 0.00674 0.00000 0.14927 0.14215 1.66569 A4 1.86603 0.00010 0.00000 0.00060 0.00061 1.86664 A5 1.87196 0.00028 0.00000 -0.00124 -0.00125 1.87072 A6 1.94401 -0.00108 0.00000 -0.00497 -0.00497 1.93904 A7 1.86780 -0.00010 0.00000 -0.00006 -0.00006 1.86774 A8 1.93040 0.00109 0.00000 0.00563 0.00563 1.93603 A9 1.97824 -0.00025 0.00000 0.00006 0.00005 1.97829 A10 1.86686 -0.00037 0.00000 -0.00161 -0.00161 1.86526 A11 1.87535 -0.00003 0.00000 -0.00031 -0.00031 1.87504 A12 1.93992 0.00126 0.00000 0.00094 0.00094 1.94086 A13 1.87894 0.00033 0.00000 0.00030 0.00031 1.87924 A14 1.95663 -0.00020 0.00000 0.00264 0.00264 1.95928 A15 1.94214 -0.00097 0.00000 -0.00208 -0.00208 1.94007 A16 2.18203 -0.00419 0.00000 -0.02716 -0.02716 2.15488 A17 2.03004 0.00597 0.00000 0.03000 0.03000 2.06004 A18 2.05514 -0.00211 0.00000 -0.00230 -0.00230 2.05284 A19 2.07897 -0.00419 0.00000 -0.01071 -0.01086 2.06812 A20 2.13867 0.00751 0.00000 0.01620 0.01605 2.15471 A21 2.06553 -0.00332 0.00000 -0.00532 -0.00546 2.06006 D1 -0.14942 -0.00335 0.00000 -0.03532 -0.04162 -0.19104 D2 2.79601 -0.00556 0.00000 -0.03175 -0.03806 2.75795 D3 2.06477 -0.00431 0.00000 0.04907 0.05538 2.12015 D4 -1.27298 -0.00652 0.00000 0.05264 0.05894 -1.21404 D5 -1.82059 -0.00050 0.00000 0.07951 0.07581 -1.74478 D6 1.31453 -0.00147 0.00000 0.11213 0.10868 1.42321 D7 2.26732 -0.00995 0.00000 -0.12757 -0.12412 2.14320 D8 -0.88074 -0.01091 0.00000 -0.09495 -0.09125 -0.97199 D9 2.10647 -0.00096 0.00000 0.01166 0.01167 2.11814 D10 -0.83640 0.00046 0.00000 0.00481 0.00482 -0.83158 D11 -2.10409 -0.00082 0.00000 0.01290 0.01290 -2.09119 D12 1.23623 0.00060 0.00000 0.00605 0.00604 1.24227 D13 -0.00647 -0.00035 0.00000 0.01691 0.01691 0.01045 D14 -2.94933 0.00107 0.00000 0.01006 0.01006 -2.93928 D15 -1.72098 -0.00047 0.00000 0.02919 0.02910 -1.69188 D16 1.42682 0.00041 0.00000 -0.00214 -0.00205 1.42476 D17 0.36742 -0.00021 0.00000 0.02957 0.02948 0.39691 D18 -2.76797 0.00067 0.00000 -0.00176 -0.00167 -2.76964 D19 2.47279 -0.00062 0.00000 0.03034 0.03025 2.50304 D20 -0.66260 0.00026 0.00000 -0.00099 -0.00091 -0.66351 Item Value Threshold Converged? Maximum Force 0.023736 0.000450 NO RMS Force 0.005520 0.000300 NO Maximum Displacement 0.337104 0.001800 NO RMS Displacement 0.119617 0.001200 NO Predicted change in Energy=-2.570042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.115746 -0.256043 -0.194056 2 1 0 0.127683 -1.102192 0.307156 3 6 0 2.232419 0.638248 -0.492661 4 1 0 2.799612 0.524597 -1.428891 5 1 0 2.560140 1.582504 -0.031506 6 1 0 2.546525 -0.172078 0.177039 7 6 0 -2.367352 0.759551 0.136162 8 1 0 -2.586015 1.520864 -0.627528 9 1 0 -2.737557 -0.199196 -0.253945 10 1 0 -2.959496 1.007911 1.027398 11 6 0 0.769910 0.654039 -0.752054 12 6 0 -0.918569 0.716197 0.450999 13 1 0 0.405747 1.298982 -1.550176 14 1 0 -0.527126 1.447243 1.145991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013134 0.000000 3 C 2.530376 2.845831 0.000000 4 H 3.260909 3.577640 1.100523 0.000000 5 H 3.250699 3.638562 1.100765 1.768954 0.000000 6 H 2.689322 2.594771 1.097174 1.768734 1.766985 7 C 2.492028 3.117776 4.644139 5.403898 4.998554 8 H 3.073683 3.888215 4.900460 5.535315 5.180922 9 H 2.623111 3.056115 5.045687 5.706542 5.593704 10 H 3.343118 3.808143 5.422472 6.279671 5.649585 11 C 1.387082 2.149123 1.485418 2.143491 2.141532 12 C 1.416288 2.102825 3.290182 4.170799 3.617280 13 H 2.128172 3.048383 2.211705 2.518923 2.651066 14 H 2.205933 2.762614 3.309795 4.306794 3.306963 6 7 8 9 10 6 H 0.000000 7 C 5.001579 0.000000 8 H 5.464097 1.100288 0.000000 9 H 5.301698 1.099287 1.766674 0.000000 10 H 5.694888 1.098462 1.772397 1.774318 0.000000 11 C 2.168419 3.262281 3.468304 3.643961 4.147306 12 C 3.587612 1.483231 2.142682 2.154904 2.140727 13 H 3.119330 3.290106 3.138654 3.715523 4.248937 14 H 3.606716 2.208870 2.718422 3.091373 2.474570 11 12 13 14 11 C 0.000000 12 C 2.074166 0.000000 13 H 1.088837 2.469444 0.000000 14 H 2.431882 1.081974 2.856842 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.015057 0.760997 -0.151065 2 1 0 -0.155019 1.672192 0.257881 3 6 0 -2.321094 -0.169248 0.131506 4 1 0 -3.055545 -0.196621 -0.687630 5 1 0 -2.530155 -1.034515 0.779032 6 1 0 -2.528219 0.731568 0.722623 7 6 0 2.316924 -0.192705 -0.105682 8 1 0 2.411427 -1.059109 -0.777283 9 1 0 2.580510 0.697498 -0.694319 10 1 0 3.071368 -0.305223 0.684744 11 6 0 -0.932512 -0.222576 -0.393338 12 6 0 0.951346 -0.103856 0.466399 13 1 0 -0.704844 -0.978944 -1.142765 14 1 0 0.717093 -0.723512 1.321864 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5948438 2.4392417 2.3710572 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.4298092553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996563 0.082666 -0.005300 -0.000355 Ang= 9.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.813530440422E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001712014 0.009610606 0.005495011 2 1 0.003647976 0.000419783 -0.006897600 3 6 -0.000379851 -0.000133481 0.000021790 4 1 0.000188039 0.000059234 0.000082986 5 1 -0.000208784 0.000006001 0.000034419 6 1 -0.000045918 0.000011916 -0.000027021 7 6 0.000043815 -0.001381054 0.001398100 8 1 0.000345870 0.000028242 0.000111002 9 1 -0.000190599 0.000023116 0.000120342 10 1 -0.000129239 0.000090799 -0.000091646 11 6 -0.002947547 -0.006977257 0.006335801 12 6 -0.000217908 -0.000825149 -0.003593282 13 1 -0.000505599 -0.000925167 0.001622109 14 1 0.002111760 -0.000007587 -0.004612009 ------------------------------------------------------------------- Cartesian Forces: Max 0.009610606 RMS 0.002809481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010958227 RMS 0.002595061 Search for a saddle point. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07625 -0.00243 0.00013 0.00270 0.01375 Eigenvalues --- 0.01737 0.02747 0.04472 0.04527 0.04602 Eigenvalues --- 0.04668 0.05793 0.09655 0.09792 0.10782 Eigenvalues --- 0.10809 0.11303 0.11570 0.12434 0.12643 Eigenvalues --- 0.13248 0.14037 0.16534 0.25766 0.25889 Eigenvalues --- 0.25927 0.26119 0.26125 0.26748 0.27815 Eigenvalues --- 0.27947 0.28169 0.40316 0.43211 0.49557 Eigenvalues --- 0.65340 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D3 D5 1 -0.59977 -0.40269 -0.36668 -0.30325 -0.29573 A1 D8 D7 A2 R2 1 0.20919 -0.18105 -0.11010 0.10871 0.09353 RFO step: Lambda0=3.818253291D-05 Lambda=-5.01634076D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.10074701 RMS(Int)= 0.03528469 Iteration 2 RMS(Cart)= 0.03147365 RMS(Int)= 0.00483442 Iteration 3 RMS(Cart)= 0.00280030 RMS(Int)= 0.00464341 Iteration 4 RMS(Cart)= 0.00001426 RMS(Int)= 0.00464340 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00464340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91455 -0.00289 0.00000 -0.04212 -0.04212 1.87243 R2 2.62121 -0.01096 0.00000 -0.01616 -0.01616 2.60504 R3 2.67640 -0.00557 0.00000 -0.04115 -0.04115 2.63525 R4 2.07969 0.00002 0.00000 -0.00239 -0.00239 2.07729 R5 2.08014 -0.00004 0.00000 -0.00165 -0.00165 2.07849 R6 2.07336 -0.00004 0.00000 -0.00046 -0.00046 2.07290 R7 2.80703 -0.00042 0.00000 0.00813 0.00813 2.81516 R8 2.07924 -0.00013 0.00000 -0.00049 -0.00049 2.07876 R9 2.07735 0.00000 0.00000 -0.00161 -0.00161 2.07574 R10 2.07579 0.00002 0.00000 -0.00039 -0.00039 2.07540 R11 2.80290 -0.00043 0.00000 0.00470 0.00470 2.80760 R12 2.05760 -0.00157 0.00000 -0.00323 -0.00323 2.05438 R13 2.04464 -0.00220 0.00000 0.00032 0.00032 2.04495 A1 2.20629 -0.00474 0.00000 0.12665 0.10529 2.31158 A2 2.07625 0.00819 0.00000 0.23536 0.21960 2.29585 A3 1.66569 -0.00480 0.00000 -0.08804 -0.10645 1.55924 A4 1.86664 0.00000 0.00000 0.00328 0.00328 1.86992 A5 1.87072 -0.00007 0.00000 0.00058 0.00058 1.87130 A6 1.93904 0.00039 0.00000 0.00288 0.00289 1.94193 A7 1.86774 0.00010 0.00000 0.00171 0.00169 1.86943 A8 1.93603 -0.00035 0.00000 -0.00419 -0.00420 1.93183 A9 1.97829 -0.00006 0.00000 -0.00376 -0.00377 1.97452 A10 1.86526 0.00015 0.00000 0.00339 0.00341 1.86867 A11 1.87504 0.00004 0.00000 -0.00044 -0.00045 1.87459 A12 1.94086 -0.00060 0.00000 -0.00949 -0.00948 1.93137 A13 1.87924 -0.00018 0.00000 -0.00275 -0.00276 1.87648 A14 1.95928 0.00034 0.00000 0.00824 0.00825 1.96752 A15 1.94007 0.00024 0.00000 0.00097 0.00095 1.94102 A16 2.15488 0.00030 0.00000 -0.00654 -0.00656 2.14831 A17 2.06004 -0.00114 0.00000 0.01326 0.01324 2.07328 A18 2.05284 0.00091 0.00000 -0.00441 -0.00444 2.04840 A19 2.06812 0.00193 0.00000 0.03095 0.03068 2.09880 A20 2.15471 -0.00352 0.00000 -0.03511 -0.03537 2.11934 A21 2.06006 0.00158 0.00000 0.00513 0.00485 2.06492 D1 -0.19104 -0.00171 0.00000 -0.39875 -0.39813 -0.58917 D2 2.75795 -0.00122 0.00000 -0.38484 -0.38415 2.37380 D3 2.12015 0.00139 0.00000 -0.04448 -0.04518 2.07497 D4 -1.21404 0.00188 0.00000 -0.03058 -0.03120 -1.24524 D5 -1.74478 -0.00004 0.00000 0.24736 0.25247 -1.49231 D6 1.42321 0.00053 0.00000 0.20312 0.20888 1.63209 D7 2.14320 0.00477 0.00000 -0.01798 -0.02374 2.11947 D8 -0.97199 0.00533 0.00000 -0.06223 -0.06733 -1.03932 D9 2.11814 0.00022 0.00000 0.04587 0.04584 2.16398 D10 -0.83158 -0.00006 0.00000 0.03019 0.03022 -0.80137 D11 -2.09119 0.00024 0.00000 0.04911 0.04908 -2.04211 D12 1.24227 -0.00004 0.00000 0.03344 0.03346 1.27573 D13 0.01045 0.00008 0.00000 0.04566 0.04564 0.05609 D14 -2.93928 -0.00020 0.00000 0.02999 0.03002 -2.90926 D15 -1.69188 0.00030 0.00000 -0.02858 -0.02879 -1.72067 D16 1.42476 -0.00031 0.00000 0.01259 0.01283 1.43759 D17 0.39691 0.00032 0.00000 -0.02521 -0.02544 0.37146 D18 -2.76964 -0.00030 0.00000 0.01596 0.01617 -2.75346 D19 2.50304 0.00049 0.00000 -0.02235 -0.02258 2.48046 D20 -0.66351 -0.00012 0.00000 0.01882 0.01904 -0.64446 Item Value Threshold Converged? Maximum Force 0.010958 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.340244 0.001800 NO RMS Displacement 0.124399 0.001200 NO Predicted change in Energy=-3.340800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101475 -0.348815 -0.142064 2 1 0 0.055736 -1.282241 0.150808 3 6 0 2.173931 0.693673 -0.454613 4 1 0 2.764659 0.619212 -1.378659 5 1 0 2.412689 1.663786 0.005422 6 1 0 2.537752 -0.084997 0.226979 7 6 0 -2.304473 0.795676 0.134724 8 1 0 -2.487889 1.537752 -0.656318 9 1 0 -2.744749 -0.151982 -0.203886 10 1 0 -2.861073 1.119475 1.024395 11 6 0 0.714786 0.589753 -0.736331 12 6 0 -0.850988 0.683411 0.421323 13 1 0 0.322538 1.176183 -1.563429 14 1 0 -0.401270 1.409741 1.085574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.990845 0.000000 3 C 2.522289 2.959311 0.000000 4 H 3.268176 3.645965 1.099257 0.000000 5 H 3.223869 3.775638 1.099889 1.769378 0.000000 6 H 2.677931 2.756737 1.096933 1.767900 1.767193 7 C 2.497933 3.144612 4.518166 5.293162 4.798119 8 H 3.085217 3.882505 4.741911 5.380962 4.946660 9 H 2.651313 3.040725 4.997140 5.685808 5.471744 10 H 3.336447 3.878036 5.264982 6.137898 5.398809 11 C 1.378530 2.173873 1.489721 2.148356 2.141639 12 C 1.394513 2.181540 3.149207 4.039426 3.433030 13 H 2.127366 3.008927 2.211322 2.511636 2.658530 14 H 2.165523 2.886072 3.084897 4.089069 3.024835 6 7 8 9 10 6 H 0.000000 7 C 4.922523 0.000000 8 H 5.354493 1.100031 0.000000 9 H 5.300467 1.098433 1.768014 0.000000 10 H 5.588733 1.098255 1.771728 1.771668 0.000000 11 C 2.169437 3.149137 3.340993 3.577995 4.020886 12 C 3.480199 1.485718 2.137909 2.162197 2.143429 13 H 3.115014 3.151141 2.975245 3.608410 4.103099 14 H 3.407239 2.214356 2.721132 3.097351 2.477625 11 12 13 14 11 C 0.000000 12 C 1.949509 0.000000 13 H 1.087129 2.357801 0.000000 14 H 2.288515 1.082142 2.756023 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012333 0.851206 -0.054773 2 1 0 -0.114933 1.801319 0.195949 3 6 0 -2.253753 -0.242507 0.120114 4 1 0 -3.001564 -0.244002 -0.685580 5 1 0 -2.380727 -1.179530 0.681916 6 1 0 -2.510805 0.578897 0.800173 7 6 0 2.259064 -0.239600 -0.099629 8 1 0 2.318175 -1.035000 -0.857199 9 1 0 2.606505 0.686685 -0.576951 10 1 0 2.973816 -0.489736 0.695812 11 6 0 -0.871527 -0.139462 -0.425871 12 6 0 0.877519 -0.126625 0.435092 13 1 0 -0.617581 -0.779420 -1.267189 14 1 0 0.572966 -0.808490 1.218252 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2259140 2.5960189 2.4810017 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.2621022884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998931 -0.046067 0.003698 0.000407 Ang= -5.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816257584660E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.007842031 -0.010574583 -0.004848377 2 1 0.002790605 -0.000839290 0.002659065 3 6 0.000156922 -0.000020049 -0.000316935 4 1 0.000055518 0.000043608 0.000039250 5 1 0.000016284 -0.000065218 0.000073056 6 1 -0.000227380 0.000036296 0.000015571 7 6 -0.000979808 -0.000157836 0.000877681 8 1 -0.000272105 -0.000141310 -0.000153802 9 1 0.000399938 -0.000018695 0.000001757 10 1 -0.000169400 -0.000029343 -0.000027664 11 6 0.005213375 0.006563533 -0.001449023 12 6 0.001677608 0.006243893 0.001481611 13 1 0.001347950 -0.001429938 -0.003063499 14 1 -0.002167476 0.000388930 0.004711309 ------------------------------------------------------------------- Cartesian Forces: Max 0.010574583 RMS 0.002973271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009404249 RMS 0.002272337 Search for a saddle point. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07891 -0.00459 0.00073 0.00505 0.01426 Eigenvalues --- 0.01757 0.03299 0.04474 0.04527 0.04602 Eigenvalues --- 0.04669 0.07170 0.09687 0.09874 0.10801 Eigenvalues --- 0.10819 0.11318 0.11577 0.12446 0.12652 Eigenvalues --- 0.13331 0.14039 0.16766 0.25779 0.25889 Eigenvalues --- 0.25941 0.26122 0.26126 0.26754 0.27836 Eigenvalues --- 0.27956 0.28207 0.40399 0.43256 0.49679 Eigenvalues --- 0.66257 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.55567 -0.40148 -0.39768 -0.30586 -0.27999 A1 D8 A2 D2 R2 1 0.26559 -0.16997 0.15621 -0.11560 0.09074 RFO step: Lambda0=1.920495428D-05 Lambda=-4.74751481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13868865 RMS(Int)= 0.01802188 Iteration 2 RMS(Cart)= 0.02393774 RMS(Int)= 0.00080347 Iteration 3 RMS(Cart)= 0.00048892 RMS(Int)= 0.00068050 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00068050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87243 0.00202 0.00000 0.02156 0.02156 1.89398 R2 2.60504 0.00940 0.00000 0.03664 0.03664 2.64169 R3 2.63525 0.00825 0.00000 0.01256 0.01256 2.64781 R4 2.07729 -0.00001 0.00000 -0.00012 -0.00012 2.07718 R5 2.07849 -0.00002 0.00000 0.00161 0.00161 2.08010 R6 2.07290 -0.00009 0.00000 0.00020 0.00020 2.07310 R7 2.81516 -0.00003 0.00000 -0.00773 -0.00773 2.80744 R8 2.07876 0.00006 0.00000 0.00115 0.00115 2.07990 R9 2.07574 -0.00014 0.00000 0.00129 0.00129 2.07702 R10 2.07540 0.00005 0.00000 -0.00147 -0.00147 2.07393 R11 2.80760 0.00084 0.00000 0.00414 0.00414 2.81174 R12 2.05438 0.00107 0.00000 -0.00075 -0.00075 2.05363 R13 2.04495 0.00225 0.00000 0.00699 0.00699 2.05194 A1 2.31158 -0.00292 0.00000 -0.09795 -0.09996 2.21162 A2 2.29585 -0.00360 0.00000 -0.05661 -0.05967 2.23618 A3 1.55924 0.00548 0.00000 0.09188 0.08944 1.64868 A4 1.86992 -0.00003 0.00000 -0.00082 -0.00081 1.86910 A5 1.87130 0.00010 0.00000 -0.00102 -0.00102 1.87028 A6 1.94193 0.00019 0.00000 0.00376 0.00377 1.94569 A7 1.86943 0.00002 0.00000 0.00229 0.00229 1.87172 A8 1.93183 0.00007 0.00000 -0.00393 -0.00393 1.92790 A9 1.97452 -0.00034 0.00000 -0.00028 -0.00028 1.97424 A10 1.86867 -0.00005 0.00000 -0.00547 -0.00547 1.86320 A11 1.87459 -0.00014 0.00000 0.00050 0.00049 1.87507 A12 1.93137 0.00048 0.00000 0.00304 0.00303 1.93440 A13 1.87648 0.00011 0.00000 0.00406 0.00407 1.88055 A14 1.96752 -0.00073 0.00000 -0.00605 -0.00605 1.96147 A15 1.94102 0.00032 0.00000 0.00388 0.00387 1.94489 A16 2.14831 -0.00071 0.00000 -0.00040 -0.00119 2.14712 A17 2.07328 0.00117 0.00000 0.00006 -0.00075 2.07253 A18 2.04840 -0.00065 0.00000 0.01153 0.01075 2.05915 A19 2.09880 -0.00225 0.00000 -0.03323 -0.03326 2.06554 A20 2.11934 0.00375 0.00000 0.04692 0.04688 2.16623 A21 2.06492 -0.00153 0.00000 -0.01347 -0.01350 2.05141 D1 -0.58917 0.00034 0.00000 -0.01466 -0.01547 -0.60464 D2 2.37380 -0.00102 0.00000 0.06154 0.06049 2.43429 D3 2.07497 -0.00191 0.00000 -0.12951 -0.12846 1.94651 D4 -1.24524 -0.00327 0.00000 -0.05331 -0.05250 -1.29774 D5 -1.49231 -0.00095 0.00000 -0.05187 -0.05212 -1.54443 D6 1.63209 -0.00297 0.00000 -0.03654 -0.03647 1.59562 D7 2.11947 0.00100 0.00000 0.08097 0.08090 2.20036 D8 -1.03932 -0.00103 0.00000 0.09630 0.09655 -0.94277 D9 2.16398 -0.00060 0.00000 0.26962 0.26973 2.43371 D10 -0.80137 0.00057 0.00000 0.19551 0.19541 -0.60596 D11 -2.04211 -0.00047 0.00000 0.26846 0.26857 -1.77354 D12 1.27573 0.00069 0.00000 0.19435 0.19424 1.46997 D13 0.05609 -0.00063 0.00000 0.26840 0.26851 0.32460 D14 -2.90926 0.00054 0.00000 0.19429 0.19419 -2.71507 D15 -1.72067 -0.00074 0.00000 0.19730 0.19719 -1.52348 D16 1.43759 0.00117 0.00000 0.18184 0.18196 1.61955 D17 0.37146 -0.00096 0.00000 0.18836 0.18825 0.55971 D18 -2.75346 0.00095 0.00000 0.17290 0.17302 -2.58044 D19 2.48046 -0.00109 0.00000 0.19215 0.19203 2.67249 D20 -0.64446 0.00081 0.00000 0.17670 0.17680 -0.46766 Item Value Threshold Converged? Maximum Force 0.009404 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.456501 0.001800 NO RMS Displacement 0.145866 0.001200 NO Predicted change in Energy=-2.733922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.138386 -0.288128 -0.224889 2 1 0 0.056467 -1.211378 0.112976 3 6 0 2.199459 0.667212 -0.440676 4 1 0 2.848678 0.780070 -1.320451 5 1 0 2.376465 1.540113 0.206116 6 1 0 2.546377 -0.218323 0.106105 7 6 0 -2.341252 0.778929 0.182116 8 1 0 -2.580087 1.363393 -0.719418 9 1 0 -2.778399 -0.219116 0.037684 10 1 0 -2.858322 1.251562 1.026932 11 6 0 0.767258 0.589628 -0.827826 12 6 0 -0.871031 0.726732 0.404825 13 1 0 0.436898 1.177470 -1.680055 14 1 0 -0.433953 1.482463 1.050489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002253 0.000000 3 C 2.534710 2.903109 0.000000 4 H 3.356167 3.717126 1.099194 0.000000 5 H 3.138901 3.600245 1.100739 1.769479 0.000000 6 H 2.705990 2.680645 1.097039 1.767268 1.769455 7 C 2.481307 3.116914 4.584583 5.403063 4.778790 8 H 2.988977 3.778060 4.838019 5.492996 5.045320 9 H 2.653936 3.004449 5.078727 5.874258 5.449392 10 H 3.366861 3.923950 5.298725 6.188891 5.306599 11 C 1.397920 2.152663 1.485632 2.147384 2.135884 12 C 1.401160 2.168340 3.185329 4.100690 3.353700 13 H 2.143930 3.011027 2.214282 2.470612 2.729665 14 H 2.202032 2.894171 3.134177 4.109791 2.935087 6 7 8 9 10 6 H 0.000000 7 C 4.988908 0.000000 8 H 5.428071 1.100638 0.000000 9 H 5.325215 1.099114 1.765465 0.000000 10 H 5.676201 1.097478 1.771909 1.774231 0.000000 11 C 2.165704 3.273936 3.437323 3.738296 4.125908 12 C 3.558235 1.487909 2.142460 2.160434 2.147508 13 H 3.096531 3.368180 3.171686 3.903744 4.265179 14 H 3.559059 2.210616 2.784357 3.068807 2.435454 11 12 13 14 11 C 0.000000 12 C 2.054804 0.000000 13 H 1.086734 2.502113 0.000000 14 H 2.401694 1.085841 2.882235 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.033454 0.804695 0.001550 2 1 0 -0.120567 1.689969 0.445485 3 6 0 -2.274956 -0.232466 0.143997 4 1 0 -3.074737 -0.305853 -0.606465 5 1 0 -2.302007 -1.159230 0.737295 6 1 0 -2.537843 0.592601 0.817531 7 6 0 2.303103 -0.193203 -0.097321 8 1 0 2.384488 -0.695922 -1.073054 9 1 0 2.676557 0.831103 -0.236539 10 1 0 2.983286 -0.706120 0.594579 11 6 0 -0.944090 -0.063007 -0.494110 12 6 0 0.900241 -0.222453 0.397651 13 1 0 -0.763474 -0.568871 -1.438817 14 1 0 0.614322 -1.043772 1.047832 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6774863 2.4996855 2.4173214 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6384654207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997688 -0.067855 -0.003621 0.000544 Ang= -7.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.813909866308E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007444492 0.011535831 -0.006739841 2 1 0.000032288 0.002000406 0.002404519 3 6 0.000155900 -0.003152744 -0.003050980 4 1 0.000353137 0.000121212 0.000175301 5 1 -0.000232281 -0.000082263 0.000105732 6 1 0.000034858 -0.000093615 0.000178996 7 6 0.000758366 -0.000374273 0.001184610 8 1 0.000120978 0.000009903 0.000080181 9 1 0.000164713 0.000103823 0.000075362 10 1 -0.000067374 -0.000034717 -0.000040037 11 6 -0.008021411 -0.002724916 0.011429455 12 6 -0.001048599 -0.003851400 -0.004725347 13 1 -0.001439656 -0.001211060 0.002713934 14 1 0.001744589 -0.002246186 -0.003791884 ------------------------------------------------------------------- Cartesian Forces: Max 0.011535831 RMS 0.003583983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015395511 RMS 0.002813985 Search for a saddle point. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07893 -0.00148 0.00082 0.00537 0.01420 Eigenvalues --- 0.01930 0.03348 0.04474 0.04527 0.04602 Eigenvalues --- 0.04668 0.07146 0.09713 0.09896 0.10798 Eigenvalues --- 0.10827 0.11316 0.11575 0.12445 0.12647 Eigenvalues --- 0.13303 0.14042 0.16833 0.25778 0.25889 Eigenvalues --- 0.25941 0.26121 0.26126 0.26753 0.27847 Eigenvalues --- 0.27963 0.28228 0.40457 0.43277 0.49749 Eigenvalues --- 0.66972 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 0.57380 0.39630 0.39367 0.30111 0.26848 A1 D8 A2 D2 R2 1 -0.25666 0.17674 -0.13847 0.12460 -0.08982 RFO step: Lambda0=1.028849897D-04 Lambda=-3.34872130D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13604947 RMS(Int)= 0.04806808 Iteration 2 RMS(Cart)= 0.05943939 RMS(Int)= 0.00418837 Iteration 3 RMS(Cart)= 0.00306368 RMS(Int)= 0.00326847 Iteration 4 RMS(Cart)= 0.00000919 RMS(Int)= 0.00326847 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00326847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89398 -0.00103 0.00000 0.01823 0.01823 1.91222 R2 2.64169 -0.01540 0.00000 -0.04818 -0.04818 2.59351 R3 2.64781 -0.00875 0.00000 0.02958 0.02958 2.67739 R4 2.07718 0.00008 0.00000 -0.00152 -0.00152 2.07565 R5 2.08010 -0.00004 0.00000 0.00305 0.00305 2.08315 R6 2.07310 0.00018 0.00000 0.00203 0.00203 2.07514 R7 2.80744 -0.00054 0.00000 0.00123 0.00123 2.80867 R8 2.07990 -0.00009 0.00000 0.00063 0.00063 2.08054 R9 2.07702 -0.00017 0.00000 0.00104 0.00104 2.07806 R10 2.07393 -0.00001 0.00000 -0.00001 -0.00001 2.07392 R11 2.81174 -0.00117 0.00000 -0.01398 -0.01398 2.79776 R12 2.05363 -0.00235 0.00000 -0.00714 -0.00714 2.04649 R13 2.05194 -0.00312 0.00000 -0.01746 -0.01746 2.03448 A1 2.21162 0.00062 0.00000 -0.01624 -0.03198 2.17963 A2 2.23618 0.00152 0.00000 -0.10806 -0.11570 2.12048 A3 1.64868 -0.00297 0.00000 -0.03001 -0.04049 1.60819 A4 1.86910 -0.00007 0.00000 -0.00255 -0.00254 1.86656 A5 1.87028 -0.00014 0.00000 0.00192 0.00188 1.87216 A6 1.94569 0.00070 0.00000 0.00504 0.00502 1.95071 A7 1.87172 0.00000 0.00000 -0.00627 -0.00626 1.86546 A8 1.92790 -0.00045 0.00000 -0.00409 -0.00408 1.92382 A9 1.97424 -0.00006 0.00000 0.00530 0.00528 1.97952 A10 1.86320 0.00014 0.00000 -0.00051 -0.00050 1.86270 A11 1.87507 0.00001 0.00000 -0.00108 -0.00110 1.87398 A12 1.93440 -0.00014 0.00000 0.00765 0.00765 1.94205 A13 1.88055 0.00000 0.00000 0.00207 0.00207 1.88261 A14 1.96147 -0.00016 0.00000 -0.00872 -0.00872 1.95275 A15 1.94489 0.00017 0.00000 0.00071 0.00070 1.94559 A16 2.14712 0.00001 0.00000 -0.01000 -0.01250 2.13462 A17 2.07253 -0.00197 0.00000 -0.00384 -0.00634 2.06618 A18 2.05915 0.00185 0.00000 0.00238 -0.00018 2.05897 A19 2.06554 0.00273 0.00000 0.00102 0.00047 2.06601 A20 2.16623 -0.00446 0.00000 -0.03085 -0.03134 2.13489 A21 2.05141 0.00173 0.00000 0.02991 0.02932 2.08074 D1 -0.60464 0.00379 0.00000 0.39512 0.39485 -0.20979 D2 2.43429 0.00258 0.00000 0.26171 0.26191 2.69619 D3 1.94651 0.00294 0.00000 0.14000 0.13980 2.08632 D4 -1.29774 0.00173 0.00000 0.00659 0.00686 -1.29088 D5 -1.54443 0.00067 0.00000 -0.22555 -0.21901 -1.76345 D6 1.59562 0.00083 0.00000 -0.16234 -0.15714 1.43848 D7 2.20036 0.00205 0.00000 -0.01339 -0.01859 2.18177 D8 -0.94277 0.00221 0.00000 0.04981 0.04328 -0.89949 D9 2.43371 -0.00058 0.00000 0.22974 0.22977 2.66348 D10 -0.60596 0.00084 0.00000 0.36252 0.36253 -0.24343 D11 -1.77354 -0.00051 0.00000 0.22711 0.22713 -1.54642 D12 1.46997 0.00091 0.00000 0.35990 0.35988 1.82985 D13 0.32460 -0.00086 0.00000 0.21977 0.21977 0.54437 D14 -2.71507 0.00055 0.00000 0.35256 0.35253 -2.36255 D15 -1.52348 0.00008 0.00000 0.16293 0.16339 -1.36009 D16 1.61955 -0.00006 0.00000 0.10397 0.10354 1.72309 D17 0.55971 0.00005 0.00000 0.16170 0.16214 0.72185 D18 -2.58044 -0.00009 0.00000 0.10274 0.10229 -2.47816 D19 2.67249 0.00005 0.00000 0.15873 0.15918 2.83167 D20 -0.46766 -0.00009 0.00000 0.09977 0.09932 -0.36834 Item Value Threshold Converged? Maximum Force 0.015396 0.000450 NO RMS Force 0.002814 0.000300 NO Maximum Displacement 0.655988 0.001800 NO RMS Displacement 0.184516 0.001200 NO Predicted change in Energy=-3.231145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.122087 -0.286777 -0.198123 2 1 0 0.163869 -1.109652 0.316709 3 6 0 2.191480 0.634657 -0.464970 4 1 0 2.776010 1.047046 -1.298467 5 1 0 2.393243 1.268929 0.413766 6 1 0 2.599898 -0.359778 -0.241029 7 6 0 -2.344468 0.779212 0.144855 8 1 0 -2.557717 1.209471 -0.845874 9 1 0 -2.792029 -0.225181 0.156664 10 1 0 -2.871128 1.391262 0.888140 11 6 0 0.736036 0.621432 -0.765871 12 6 0 -0.888546 0.737755 0.410351 13 1 0 0.387050 1.200097 -1.612129 14 1 0 -0.441437 1.512154 1.009905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011902 0.000000 3 C 2.504563 2.786546 0.000000 4 H 3.374730 3.752788 1.098388 0.000000 5 H 3.020184 3.261468 1.102354 1.768469 0.000000 6 H 2.723301 2.609141 1.098114 1.768712 1.767526 7 C 2.488562 3.144693 4.579039 5.326744 4.770538 8 H 2.930978 3.759915 4.798997 5.355359 5.109034 9 H 2.694116 3.089536 5.095205 5.893982 5.402361 10 H 3.398972 3.973954 5.294654 6.065468 5.287116 11 C 1.372427 2.120378 1.486282 2.150884 2.134743 12 C 1.416815 2.128205 3.203650 4.055205 3.324499 13 H 2.114101 3.017476 2.211711 2.414320 2.851981 14 H 2.190313 2.778629 3.142850 3.987088 2.906879 6 7 8 9 10 6 H 0.000000 7 C 5.088512 0.000000 8 H 5.424884 1.100974 0.000000 9 H 5.408248 1.099662 1.765846 0.000000 10 H 5.854339 1.097474 1.771462 1.776007 0.000000 11 C 2.170763 3.216181 3.346789 3.743670 4.042280 12 C 3.714581 1.480512 2.141670 2.148220 2.141492 13 H 3.034768 3.274954 3.042841 3.907248 4.111400 14 H 3.784003 2.215184 2.830932 3.044936 2.435743 11 12 13 14 11 C 0.000000 12 C 2.009053 0.000000 13 H 1.082958 2.435431 0.000000 14 H 2.309374 1.076599 2.767459 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.010135 0.795518 -0.107984 2 1 0 -0.208374 1.655537 0.378397 3 6 0 -2.277824 -0.194365 0.133289 4 1 0 -2.987649 -0.692725 -0.540688 5 1 0 -2.293861 -0.750424 1.084985 6 1 0 -2.675608 0.807542 0.342585 7 6 0 2.295843 -0.188402 -0.088379 8 1 0 2.342364 -0.702171 -1.061014 9 1 0 2.700656 0.822040 -0.244548 10 1 0 2.970436 -0.719424 0.595278 11 6 0 -0.902207 -0.178123 -0.429247 12 6 0 0.911333 -0.153418 0.434903 13 1 0 -0.690677 -0.823726 -1.272603 14 1 0 0.608907 -0.879426 1.170102 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2748810 2.5188682 2.4354123 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.0029031078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996658 0.081581 0.002492 -0.003448 Ang= 9.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.806630946240E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.012248105 -0.010421038 0.010566112 2 1 0.000676247 0.000214136 -0.003030827 3 6 0.001621698 0.003821103 0.001687475 4 1 0.000239080 -0.000264010 0.000030286 5 1 0.000790363 -0.000197295 -0.000211209 6 1 -0.000960508 -0.000240380 -0.000549965 7 6 -0.001354659 0.000271679 0.000251765 8 1 0.000036032 -0.000022711 0.000000168 9 1 -0.000133293 -0.000089109 -0.000078503 10 1 -0.000167431 -0.000068269 0.000048285 11 6 0.010056029 0.004458211 -0.006289079 12 6 0.002481120 -0.000165864 -0.002929254 13 1 -0.000524022 0.001084353 -0.002315993 14 1 -0.000512551 0.001619194 0.002820740 ------------------------------------------------------------------- Cartesian Forces: Max 0.012248105 RMS 0.003770674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015913200 RMS 0.002389589 Search for a saddle point. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07890 -0.00020 0.00088 0.00700 0.01413 Eigenvalues --- 0.02034 0.03239 0.04476 0.04527 0.04602 Eigenvalues --- 0.04668 0.06888 0.09659 0.09767 0.10780 Eigenvalues --- 0.10799 0.11311 0.11568 0.12434 0.12631 Eigenvalues --- 0.13221 0.14048 0.16839 0.25778 0.25889 Eigenvalues --- 0.25941 0.26121 0.26126 0.26754 0.27848 Eigenvalues --- 0.27962 0.28233 0.40489 0.43272 0.49891 Eigenvalues --- 0.67210 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.60609 -0.40102 -0.37471 -0.28331 -0.27393 A1 D8 D2 A2 D7 1 0.21365 -0.19376 -0.11256 0.11050 -0.10236 RFO step: Lambda0=4.057681387D-05 Lambda=-1.37777268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09087042 RMS(Int)= 0.06464407 Iteration 2 RMS(Cart)= 0.08048072 RMS(Int)= 0.00566140 Iteration 3 RMS(Cart)= 0.00594108 RMS(Int)= 0.00033386 Iteration 4 RMS(Cart)= 0.00002917 RMS(Int)= 0.00033308 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91222 -0.00153 0.00000 -0.01047 -0.01047 1.90174 R2 2.59351 0.01591 0.00000 0.04759 0.04759 2.64110 R3 2.67739 0.00098 0.00000 -0.01985 -0.01985 2.65755 R4 2.07565 0.00001 0.00000 -0.00218 -0.00218 2.07347 R5 2.08315 -0.00014 0.00000 -0.00181 -0.00181 2.08134 R6 2.07514 -0.00025 0.00000 0.00278 0.00278 2.07791 R7 2.80867 0.00188 0.00000 -0.00395 -0.00395 2.80472 R8 2.08054 -0.00002 0.00000 -0.00033 -0.00033 2.08021 R9 2.07806 0.00013 0.00000 0.00035 0.00035 2.07841 R10 2.07392 0.00007 0.00000 -0.00178 -0.00178 2.07214 R11 2.79776 0.00156 0.00000 0.00950 0.00950 2.80726 R12 2.04649 0.00256 0.00000 0.00513 0.00513 2.05163 R13 2.03448 0.00252 0.00000 0.00974 0.00974 2.04422 A1 2.17963 -0.00096 0.00000 -0.00999 -0.01095 2.16868 A2 2.12048 0.00091 0.00000 0.06222 0.06227 2.18275 A3 1.60819 0.00096 0.00000 -0.00411 -0.00454 1.60365 A4 1.86656 -0.00047 0.00000 -0.00001 -0.00012 1.86644 A5 1.87216 0.00020 0.00000 -0.00195 -0.00198 1.87018 A6 1.95071 0.00040 0.00000 0.00788 0.00781 1.95852 A7 1.86546 0.00022 0.00000 0.00510 0.00516 1.87062 A8 1.92382 0.00160 0.00000 0.01270 0.01268 1.93649 A9 1.97952 -0.00193 0.00000 -0.02298 -0.02296 1.95656 A10 1.86270 -0.00006 0.00000 -0.00292 -0.00295 1.85975 A11 1.87398 -0.00001 0.00000 0.00191 0.00191 1.87589 A12 1.94205 -0.00011 0.00000 -0.00398 -0.00400 1.93806 A13 1.88261 -0.00014 0.00000 0.00143 0.00144 1.88405 A14 1.95275 0.00010 0.00000 -0.00433 -0.00434 1.94842 A15 1.94559 0.00020 0.00000 0.00782 0.00782 1.95341 A16 2.13462 0.00234 0.00000 0.00995 0.00977 2.14439 A17 2.06618 -0.00103 0.00000 -0.02231 -0.02255 2.04364 A18 2.05897 -0.00116 0.00000 0.01929 0.01916 2.07814 A19 2.06601 -0.00054 0.00000 -0.00167 -0.00246 2.06355 A20 2.13489 0.00183 0.00000 0.01897 0.01816 2.15305 A21 2.08074 -0.00126 0.00000 -0.01345 -0.01424 2.06650 D1 -0.20979 -0.00206 0.00000 -0.11547 -0.11497 -0.32476 D2 2.69619 -0.00150 0.00000 -0.07874 -0.07871 2.61749 D3 2.08632 -0.00050 0.00000 -0.03963 -0.03966 2.04666 D4 -1.29088 0.00005 0.00000 -0.00289 -0.00340 -1.29428 D5 -1.76345 -0.00007 0.00000 0.08223 0.08313 -1.68032 D6 1.43848 -0.00072 0.00000 0.00784 0.00790 1.44638 D7 2.18177 -0.00022 0.00000 0.05925 0.05920 2.24097 D8 -0.89949 -0.00088 0.00000 -0.01513 -0.01603 -0.91552 D9 2.66348 -0.00022 0.00000 0.39764 0.39777 3.06126 D10 -0.24343 -0.00079 0.00000 0.36639 0.36620 0.12276 D11 -1.54642 0.00050 0.00000 0.41103 0.41126 -1.13515 D12 1.82985 -0.00007 0.00000 0.37978 0.37968 2.20954 D13 0.54437 0.00063 0.00000 0.41112 0.41125 0.95562 D14 -2.36255 0.00006 0.00000 0.37987 0.37967 -1.98288 D15 -1.36009 -0.00037 0.00000 0.03570 0.03599 -1.32410 D16 1.72309 0.00037 0.00000 0.10886 0.10855 1.83164 D17 0.72185 -0.00046 0.00000 0.02638 0.02669 0.74854 D18 -2.47816 0.00028 0.00000 0.09954 0.09925 -2.37890 D19 2.83167 -0.00042 0.00000 0.03070 0.03100 2.86266 D20 -0.36834 0.00032 0.00000 0.10386 0.10356 -0.26478 Item Value Threshold Converged? Maximum Force 0.015913 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.554791 0.001800 NO RMS Displacement 0.164252 0.001200 NO Predicted change in Energy=-1.009191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.136621 -0.288155 -0.154225 2 1 0 0.140333 -1.105850 0.362912 3 6 0 2.200274 0.636440 -0.456636 4 1 0 2.751691 1.319067 -1.115331 5 1 0 2.352814 0.992354 0.574449 6 1 0 2.681779 -0.349033 -0.534612 7 6 0 -2.350342 0.791681 0.153151 8 1 0 -2.597052 1.079479 -0.880320 9 1 0 -2.788498 -0.204179 0.314239 10 1 0 -2.858713 1.496678 0.821669 11 6 0 0.755171 0.579872 -0.790262 12 6 0 -0.880510 0.784746 0.368490 13 1 0 0.398762 1.090458 -1.679623 14 1 0 -0.438913 1.597066 0.930025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006359 0.000000 3 C 2.531286 2.819679 0.000000 4 H 3.442272 3.858058 1.097233 0.000000 5 H 2.892742 3.056514 1.101398 1.766692 0.000000 6 H 2.844605 2.799512 1.099584 1.767676 1.771313 7 C 2.482153 3.138166 4.593914 5.283742 4.726250 8 H 2.907121 3.716795 4.836334 5.359261 5.159953 9 H 2.694246 3.064870 5.117493 5.920949 5.285120 10 H 3.398202 3.997235 5.288423 5.938026 5.241706 11 C 1.397608 2.132955 1.484193 2.153641 2.141271 12 C 1.406313 2.148605 3.192813 3.959812 3.246522 13 H 2.124629 3.010399 2.224247 2.430425 2.984759 14 H 2.195686 2.821860 3.132242 3.800095 2.878516 6 7 8 9 10 6 H 0.000000 7 C 5.205428 0.000000 8 H 5.479618 1.100798 0.000000 9 H 5.537640 1.099848 1.763916 0.000000 10 H 5.995264 1.096530 1.771804 1.776325 0.000000 11 C 2.154075 3.252553 3.390445 3.793712 4.061898 12 C 3.845900 1.485539 2.143108 2.149728 2.150699 13 H 2.931783 3.317514 3.100629 3.976203 4.127059 14 H 3.958684 2.214891 2.864055 3.023942 2.424304 11 12 13 14 11 C 0.000000 12 C 2.014977 0.000000 13 H 1.085674 2.434084 0.000000 14 H 2.328070 1.081755 2.787224 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029608 0.803960 -0.063987 2 1 0 -0.184089 1.655313 0.428244 3 6 0 -2.282543 -0.205868 0.140001 4 1 0 -2.914112 -0.957201 -0.350447 5 1 0 -2.232179 -0.475824 1.206615 6 1 0 -2.811289 0.755916 0.073036 7 6 0 2.306006 -0.185388 -0.081006 8 1 0 2.374872 -0.554194 -1.115895 9 1 0 2.723644 0.832081 -0.082453 10 1 0 2.955470 -0.816354 0.537425 11 6 0 -0.924608 -0.139248 -0.455316 12 6 0 0.899834 -0.199597 0.397854 13 1 0 -0.712647 -0.714591 -1.351274 14 1 0 0.600947 -0.972255 1.093455 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1798346 2.5039287 2.4170729 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8056837604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.013049 -0.000013 0.000056 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802686546072E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006987941 0.002298566 -0.003849293 2 1 -0.000705060 0.000491994 0.000519846 3 6 -0.000595306 0.000209607 0.001955976 4 1 -0.000280718 0.000091098 -0.000421272 5 1 0.000620767 -0.000089015 -0.000341541 6 1 -0.000297407 -0.000145659 -0.000174670 7 6 0.000752596 -0.000006975 -0.001260218 8 1 -0.000149697 0.000200071 0.000004933 9 1 -0.000159320 0.000069697 0.000061857 10 1 0.000339341 0.000024656 0.000141102 11 6 -0.008199698 -0.002731436 0.002000859 12 6 0.000516268 0.000435290 0.001596555 13 1 0.001371031 -0.000583455 -0.000751091 14 1 -0.000200738 -0.000264440 0.000516957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008199698 RMS 0.001965977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007759982 RMS 0.001260752 Search for a saddle point. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07875 -0.00028 0.00086 0.00696 0.01426 Eigenvalues --- 0.02038 0.03299 0.04475 0.04527 0.04601 Eigenvalues --- 0.04668 0.06976 0.09715 0.09795 0.10782 Eigenvalues --- 0.10808 0.11312 0.11568 0.12434 0.12636 Eigenvalues --- 0.13227 0.14057 0.16860 0.25778 0.25889 Eigenvalues --- 0.25941 0.26121 0.26126 0.26757 0.27849 Eigenvalues --- 0.27962 0.28231 0.40521 0.43276 0.49943 Eigenvalues --- 0.67287 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.59851 -0.39302 -0.38771 -0.29169 -0.26809 A1 D8 D2 A2 R2 1 0.22955 -0.18594 -0.12053 0.11329 0.09051 RFO step: Lambda0=7.785895352D-05 Lambda=-4.67996848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07900595 RMS(Int)= 0.03863082 Iteration 2 RMS(Cart)= 0.04628815 RMS(Int)= 0.00184442 Iteration 3 RMS(Cart)= 0.00190463 RMS(Int)= 0.00019307 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00019306 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90174 -0.00033 0.00000 -0.00581 -0.00581 1.89593 R2 2.64110 -0.00776 0.00000 -0.03711 -0.03711 2.60398 R3 2.65755 0.00016 0.00000 0.00177 0.00177 2.65931 R4 2.07347 0.00017 0.00000 0.00012 0.00012 2.07359 R5 2.08134 -0.00026 0.00000 -0.00439 -0.00439 2.07695 R6 2.07791 0.00001 0.00000 0.00187 0.00187 2.07978 R7 2.80472 -0.00031 0.00000 0.00681 0.00681 2.81153 R8 2.08021 0.00008 0.00000 -0.00026 -0.00026 2.07995 R9 2.07841 0.00001 0.00000 -0.00083 -0.00083 2.07758 R10 2.07214 -0.00006 0.00000 0.00152 0.00152 2.07366 R11 2.80726 -0.00062 0.00000 -0.00369 -0.00369 2.80357 R12 2.05163 -0.00011 0.00000 0.00000 0.00000 2.05163 R13 2.04422 -0.00001 0.00000 -0.00006 -0.00006 2.04416 A1 2.16868 0.00211 0.00000 0.02472 0.02442 2.19310 A2 2.18275 -0.00079 0.00000 0.00207 0.00134 2.18408 A3 1.60365 -0.00170 0.00000 0.01561 0.01512 1.61877 A4 1.86644 -0.00007 0.00000 0.00093 0.00093 1.86737 A5 1.87018 0.00035 0.00000 0.00165 0.00155 1.87174 A6 1.95852 -0.00080 0.00000 -0.00565 -0.00570 1.95282 A7 1.87062 -0.00011 0.00000 0.00159 0.00163 1.87225 A8 1.93649 0.00128 0.00000 0.01585 0.01588 1.95237 A9 1.95656 -0.00062 0.00000 -0.01388 -0.01390 1.94266 A10 1.85975 -0.00004 0.00000 0.00320 0.00318 1.86293 A11 1.87589 0.00006 0.00000 -0.00186 -0.00186 1.87403 A12 1.93806 0.00028 0.00000 0.00416 0.00415 1.94221 A13 1.88405 0.00006 0.00000 -0.00231 -0.00231 1.88174 A14 1.94842 0.00034 0.00000 0.00179 0.00178 1.95020 A15 1.95341 -0.00068 0.00000 -0.00488 -0.00488 1.94853 A16 2.14439 -0.00129 0.00000 -0.01336 -0.01359 2.13080 A17 2.04364 0.00169 0.00000 0.02524 0.02493 2.06857 A18 2.07814 -0.00049 0.00000 -0.01850 -0.01866 2.05947 A19 2.06355 0.00010 0.00000 0.01005 0.00993 2.07348 A20 2.15305 0.00007 0.00000 -0.01172 -0.01183 2.14121 A21 2.06650 -0.00017 0.00000 0.00203 0.00191 2.06840 D1 -0.32476 0.00020 0.00000 -0.01002 -0.01002 -0.33478 D2 2.61749 -0.00035 0.00000 -0.05024 -0.05079 2.56670 D3 2.04666 -0.00105 0.00000 0.02725 0.02781 2.07446 D4 -1.29428 -0.00161 0.00000 -0.01297 -0.01296 -1.30724 D5 -1.68032 -0.00074 0.00000 0.01979 0.01981 -1.66051 D6 1.44638 -0.00044 0.00000 0.04927 0.04914 1.49551 D7 2.24097 -0.00142 0.00000 -0.03340 -0.03326 2.20770 D8 -0.91552 -0.00113 0.00000 -0.00392 -0.00394 -0.91946 D9 3.06126 -0.00047 0.00000 0.28771 0.28794 -2.93399 D10 0.12276 -0.00014 0.00000 0.32393 0.32376 0.44653 D11 -1.13515 -0.00023 0.00000 0.29598 0.29620 -0.83895 D12 2.20954 0.00010 0.00000 0.33220 0.33202 2.54156 D13 0.95562 0.00009 0.00000 0.29954 0.29968 1.25530 D14 -1.98288 0.00042 0.00000 0.33576 0.33551 -1.64737 D15 -1.32410 -0.00009 0.00000 -0.01136 -0.01131 -1.33541 D16 1.83164 -0.00037 0.00000 -0.03922 -0.03928 1.79236 D17 0.74854 0.00027 0.00000 -0.00339 -0.00333 0.74522 D18 -2.37890 -0.00001 0.00000 -0.03125 -0.03130 -2.41020 D19 2.86266 0.00010 0.00000 -0.00854 -0.00848 2.85418 D20 -0.26478 -0.00018 0.00000 -0.03640 -0.03645 -0.30123 Item Value Threshold Converged? Maximum Force 0.007760 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.474265 0.001800 NO RMS Displacement 0.123488 0.001200 NO Predicted change in Energy=-3.177121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.113418 -0.267047 -0.081031 2 1 0 0.154740 -1.059409 0.472890 3 6 0 2.199558 0.624659 -0.462285 4 1 0 2.686160 1.471219 -0.962898 5 1 0 2.380925 0.741383 0.615421 6 1 0 2.721848 -0.288938 -0.784484 7 6 0 -2.352899 0.795735 0.138724 8 1 0 -2.591945 1.043136 -0.906794 9 1 0 -2.784028 -0.196207 0.335902 10 1 0 -2.875360 1.521367 0.774838 11 6 0 0.746702 0.555715 -0.775333 12 6 0 -0.888438 0.815269 0.375353 13 1 0 0.404837 0.994492 -1.707694 14 1 0 -0.458509 1.669252 0.881318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003283 0.000000 3 C 2.508058 2.809256 0.000000 4 H 3.411290 3.856638 1.097296 0.000000 5 H 2.779159 2.866892 1.099076 1.765480 0.000000 6 H 2.921311 2.960516 1.100571 1.769535 1.771306 7 C 2.488589 3.137114 4.595144 5.202112 4.758076 8 H 2.922594 3.724044 4.830240 5.295734 5.209379 9 H 2.703887 3.065981 5.113419 5.864312 5.256800 10 H 3.399890 3.991627 5.299939 5.826899 5.316232 11 C 1.377969 2.125349 1.487799 2.152865 2.153917 12 C 1.407249 2.147592 3.205260 3.872846 3.278998 13 H 2.122758 3.005995 2.215591 2.446717 3.060368 14 H 2.189624 2.826390 3.156226 3.650931 2.999004 6 7 8 9 10 6 H 0.000000 7 C 5.270853 0.000000 8 H 5.479578 1.100662 0.000000 9 H 5.619478 1.099409 1.765548 0.000000 10 H 6.085837 1.097336 1.771133 1.775124 0.000000 11 C 2.148191 3.240469 3.376599 3.777073 4.056457 12 C 3.949513 1.483584 2.144239 2.148930 2.146164 13 H 2.805003 3.324737 3.102340 3.970253 4.147319 14 H 4.089507 2.214316 2.853229 3.030752 2.423711 11 12 13 14 11 C 0.000000 12 C 2.016216 0.000000 13 H 1.085676 2.458408 0.000000 14 H 2.331735 1.081724 2.811344 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013600 0.787235 -0.074838 2 1 0 -0.190722 1.662791 0.370393 3 6 0 -2.283053 -0.197531 0.139586 4 1 0 -2.808300 -1.129230 -0.105593 5 1 0 -2.263621 -0.118635 1.235654 6 1 0 -2.899134 0.633084 -0.236951 7 6 0 2.306460 -0.180088 -0.087172 8 1 0 2.367550 -0.610106 -1.098513 9 1 0 2.715937 0.838233 -0.150831 10 1 0 2.969249 -0.768632 0.559722 11 6 0 -0.914395 -0.162646 -0.442740 12 6 0 0.910335 -0.180539 0.414681 13 1 0 -0.722595 -0.758435 -1.329837 14 1 0 0.620359 -0.934899 1.133694 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4061114 2.5015544 2.4207363 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8872126544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 0.037313 0.000012 -0.002372 Ang= 4.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.803157395500E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006688410 -0.004092873 0.002739749 2 1 -0.000062769 -0.000594566 0.000939175 3 6 0.000418913 -0.000037402 0.000496933 4 1 -0.000104274 0.000149934 -0.000262883 5 1 0.000362802 0.000240470 -0.000211169 6 1 0.000043951 0.000202502 -0.000080449 7 6 -0.000260577 -0.000460742 0.000248157 8 1 0.000198423 0.000057740 -0.000004325 9 1 -0.000297266 -0.000128140 -0.000113931 10 1 0.000131008 -0.000050359 0.000004205 11 6 0.006153843 0.003573659 -0.003839498 12 6 0.000866864 0.000443936 -0.000208053 13 1 -0.000499589 0.000530332 0.000177026 14 1 -0.000262917 0.000165509 0.000115063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006688410 RMS 0.001816657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008636119 RMS 0.001260937 Search for a saddle point. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07889 -0.00038 0.00084 0.00701 0.01438 Eigenvalues --- 0.02038 0.03323 0.04475 0.04527 0.04601 Eigenvalues --- 0.04668 0.07023 0.09702 0.09803 0.10790 Eigenvalues --- 0.10799 0.11311 0.11570 0.12436 0.12640 Eigenvalues --- 0.13256 0.14068 0.16883 0.25781 0.25889 Eigenvalues --- 0.25942 0.26122 0.26126 0.26764 0.27850 Eigenvalues --- 0.27961 0.28235 0.40554 0.43274 0.50039 Eigenvalues --- 0.67328 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.59196 -0.39726 -0.38736 -0.29284 -0.27024 A1 D8 A2 D2 D7 1 0.23424 -0.18464 0.12227 -0.11848 -0.09012 RFO step: Lambda0=1.711798975D-06 Lambda=-3.94851871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08951618 RMS(Int)= 0.03602931 Iteration 2 RMS(Cart)= 0.04508319 RMS(Int)= 0.00178866 Iteration 3 RMS(Cart)= 0.00184497 RMS(Int)= 0.00015545 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00015544 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89593 0.00097 0.00000 0.00723 0.00723 1.90316 R2 2.60398 0.00864 0.00000 0.03131 0.03131 2.63530 R3 2.65931 -0.00017 0.00000 -0.00347 -0.00347 2.65585 R4 2.07359 0.00019 0.00000 0.00365 0.00365 2.07723 R5 2.07695 -0.00012 0.00000 -0.00380 -0.00380 2.07315 R6 2.07978 -0.00012 0.00000 0.00086 0.00086 2.08064 R7 2.81153 0.00072 0.00000 -0.00483 -0.00483 2.80670 R8 2.07995 -0.00003 0.00000 0.00024 0.00024 2.08020 R9 2.07758 0.00021 0.00000 0.00062 0.00062 2.07820 R10 2.07366 -0.00009 0.00000 -0.00070 -0.00070 2.07296 R11 2.80357 0.00021 0.00000 0.00248 0.00248 2.80605 R12 2.05163 0.00022 0.00000 0.00066 0.00066 2.05230 R13 2.04416 0.00008 0.00000 -0.00033 -0.00033 2.04383 A1 2.19310 0.00019 0.00000 -0.02055 -0.02115 2.17195 A2 2.18408 -0.00040 0.00000 -0.02152 -0.02211 2.16198 A3 1.61877 0.00025 0.00000 -0.00145 -0.00200 1.61677 A4 1.86737 -0.00013 0.00000 -0.00339 -0.00333 1.86404 A5 1.87174 -0.00002 0.00000 -0.00408 -0.00423 1.86751 A6 1.95282 -0.00057 0.00000 -0.01305 -0.01310 1.93972 A7 1.87225 -0.00010 0.00000 0.00586 0.00582 1.87807 A8 1.95237 0.00069 0.00000 0.02182 0.02183 1.97420 A9 1.94266 0.00012 0.00000 -0.00727 -0.00737 1.93529 A10 1.86293 -0.00004 0.00000 -0.00094 -0.00093 1.86200 A11 1.87403 0.00015 0.00000 0.00106 0.00105 1.87508 A12 1.94221 -0.00036 0.00000 -0.00340 -0.00341 1.93880 A13 1.88174 -0.00005 0.00000 0.00115 0.00115 1.88288 A14 1.95020 0.00047 0.00000 0.00431 0.00432 1.95451 A15 1.94853 -0.00016 0.00000 -0.00211 -0.00212 1.94641 A16 2.13080 0.00205 0.00000 0.01963 0.01958 2.15038 A17 2.06857 -0.00127 0.00000 -0.02338 -0.02344 2.04512 A18 2.05947 -0.00068 0.00000 0.00699 0.00697 2.06645 A19 2.07348 -0.00071 0.00000 -0.01024 -0.01026 2.06323 A20 2.14121 0.00068 0.00000 0.01281 0.01280 2.15401 A21 2.06840 0.00003 0.00000 -0.00245 -0.00246 2.06594 D1 -0.33478 0.00006 0.00000 0.04794 0.04790 -0.28688 D2 2.56670 0.00045 0.00000 0.06441 0.06418 2.63088 D3 2.07446 -0.00008 0.00000 -0.00399 -0.00376 2.07070 D4 -1.30724 0.00030 0.00000 0.01248 0.01252 -1.29472 D5 -1.66051 0.00021 0.00000 -0.02102 -0.02085 -1.68137 D6 1.49551 0.00008 0.00000 -0.03050 -0.03039 1.46513 D7 2.20770 -0.00002 0.00000 0.02995 0.02983 2.23754 D8 -0.91946 -0.00014 0.00000 0.02047 0.02030 -0.89916 D9 -2.93399 0.00001 0.00000 0.30314 0.30328 -2.63070 D10 0.44653 -0.00029 0.00000 0.29076 0.29077 0.73730 D11 -0.83895 -0.00008 0.00000 0.30490 0.30493 -0.53403 D12 2.54156 -0.00038 0.00000 0.29252 0.29242 2.83397 D13 1.25530 0.00034 0.00000 0.32226 0.32228 1.57758 D14 -1.64737 0.00004 0.00000 0.30987 0.30977 -1.33760 D15 -1.33541 -0.00018 0.00000 0.00919 0.00921 -1.32620 D16 1.79236 -0.00005 0.00000 0.01840 0.01838 1.81074 D17 0.74522 -0.00016 0.00000 0.00859 0.00861 0.75382 D18 -2.41020 -0.00003 0.00000 0.01780 0.01778 -2.39242 D19 2.85418 -0.00001 0.00000 0.01160 0.01162 2.86580 D20 -0.30123 0.00012 0.00000 0.02081 0.02079 -0.28044 Item Value Threshold Converged? Maximum Force 0.008636 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.499131 0.001800 NO RMS Displacement 0.132140 0.001200 NO Predicted change in Energy=-2.799321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.128324 -0.268616 -0.038936 2 1 0 0.148372 -1.009472 0.584636 3 6 0 2.210129 0.610032 -0.462047 4 1 0 2.617250 1.588885 -0.752555 5 1 0 2.433687 0.477254 0.603761 6 1 0 2.776834 -0.152373 -1.018683 7 6 0 -2.360284 0.800417 0.130950 8 1 0 -2.603634 0.968908 -0.929303 9 1 0 -2.790515 -0.174543 0.402571 10 1 0 -2.878915 1.571575 0.713761 11 6 0 0.759717 0.520695 -0.769081 12 6 0 -0.893074 0.842576 0.355521 13 1 0 0.406824 0.917949 -1.716241 14 1 0 -0.467893 1.727340 0.809574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.007110 0.000000 3 C 2.533655 2.822973 0.000000 4 H 3.390832 3.825558 1.099225 0.000000 5 H 2.744683 2.726423 1.097066 1.763239 0.000000 6 H 3.068120 3.195944 1.101027 1.768692 1.773839 7 C 2.480592 3.126481 4.612653 5.116454 4.828058 8 H 2.907125 3.712079 4.849683 5.260536 5.288346 9 H 2.700192 3.060606 5.135130 5.804129 5.268548 10 H 3.393907 3.980320 5.310881 5.688427 5.425253 11 C 1.394540 2.132534 1.485243 2.142832 2.165354 12 C 1.405414 2.137097 3.217509 3.755953 3.355953 13 H 2.123128 3.012604 2.218045 2.502963 3.112040 14 H 2.195250 2.814343 3.168154 3.460856 3.166108 6 7 8 9 10 6 H 0.000000 7 C 5.349715 0.000000 8 H 5.496789 1.100792 0.000000 9 H 5.745940 1.099737 1.765302 0.000000 10 H 6.161238 1.096965 1.771622 1.775832 0.000000 11 C 2.141048 3.259249 3.396865 3.802666 4.067285 12 C 4.043091 1.484896 2.143069 2.153375 2.145539 13 H 2.692420 3.329086 3.112029 3.988218 4.138625 14 H 4.171823 2.213789 2.856624 3.029419 2.417947 11 12 13 14 11 C 0.000000 12 C 2.024859 0.000000 13 H 1.086028 2.446961 0.000000 14 H 2.335631 1.081551 2.792846 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029950 0.791223 -0.075493 2 1 0 -0.173579 1.650102 0.409453 3 6 0 -2.294614 -0.193261 0.140382 4 1 0 -2.691915 -1.218108 0.152064 5 1 0 -2.335087 0.174331 1.173238 6 1 0 -2.991022 0.415181 -0.457174 7 6 0 2.312480 -0.180010 -0.085613 8 1 0 2.375343 -0.580847 -1.108902 9 1 0 2.729406 0.837092 -0.118761 10 1 0 2.966693 -0.791724 0.547746 11 6 0 -0.927481 -0.155386 -0.438807 12 6 0 0.911808 -0.190854 0.407250 13 1 0 -0.724572 -0.751857 -1.323401 14 1 0 0.621930 -0.955664 1.114914 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4415777 2.4832045 2.4011994 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7189147836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.014159 0.000281 -0.000321 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.804020416027E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006786051 0.002373114 -0.002261790 2 1 -0.000287611 -0.000226638 -0.000724629 3 6 -0.000394552 0.000287693 -0.000507624 4 1 0.000050323 0.000108675 -0.000077056 5 1 -0.000190529 -0.000228699 -0.000027182 6 1 0.000242111 -0.000066473 0.000323014 7 6 0.000180602 0.000571398 -0.000434526 8 1 -0.000085683 0.000031355 -0.000009523 9 1 0.000214992 0.000066944 -0.000067809 10 1 -0.000124006 -0.000036800 0.000050918 11 6 -0.006158863 -0.003634830 0.003116826 12 6 -0.001280790 0.000929599 0.000951401 13 1 0.000939314 -0.000055183 -0.000283153 14 1 0.000108641 -0.000120155 -0.000048869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786051 RMS 0.001719103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006873839 RMS 0.001026331 Search for a saddle point. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07876 -0.00055 0.00088 0.00720 0.01449 Eigenvalues --- 0.02038 0.03330 0.04476 0.04527 0.04601 Eigenvalues --- 0.04668 0.06972 0.09748 0.09790 0.10786 Eigenvalues --- 0.10804 0.11310 0.11569 0.12431 0.12637 Eigenvalues --- 0.13241 0.14070 0.16885 0.25783 0.25888 Eigenvalues --- 0.25943 0.26122 0.26126 0.26767 0.27851 Eigenvalues --- 0.27962 0.28234 0.40588 0.43274 0.50113 Eigenvalues --- 0.67349 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.59975 -0.39588 -0.38474 -0.28913 -0.27021 A1 D8 D2 A2 D7 1 0.22571 -0.18793 -0.11836 0.11401 -0.09232 RFO step: Lambda0=3.546642613D-06 Lambda=-6.03314092D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07986304 RMS(Int)= 0.03289674 Iteration 2 RMS(Cart)= 0.04019553 RMS(Int)= 0.00144271 Iteration 3 RMS(Cart)= 0.00144321 RMS(Int)= 0.00040459 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00040458 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90316 -0.00036 0.00000 -0.00926 -0.00926 1.89391 R2 2.63530 -0.00687 0.00000 -0.03120 -0.03120 2.60410 R3 2.65585 0.00180 0.00000 0.00309 0.00309 2.65893 R4 2.07723 0.00014 0.00000 0.00031 0.00031 2.07754 R5 2.07315 -0.00004 0.00000 -0.00167 -0.00167 2.07149 R6 2.08064 0.00001 0.00000 -0.00003 -0.00003 2.08061 R7 2.80670 -0.00034 0.00000 0.00586 0.00586 2.81256 R8 2.08020 0.00003 0.00000 -0.00034 -0.00034 2.07986 R9 2.07820 -0.00016 0.00000 -0.00096 -0.00096 2.07724 R10 2.07296 0.00006 0.00000 0.00054 0.00054 2.07351 R11 2.80605 -0.00013 0.00000 -0.00150 -0.00150 2.80454 R12 2.05230 -0.00008 0.00000 0.00222 0.00222 2.05451 R13 2.04383 -0.00008 0.00000 -0.00080 -0.00080 2.04304 A1 2.17195 0.00073 0.00000 0.04233 0.04077 2.21271 A2 2.16198 0.00032 0.00000 0.03771 0.03602 2.19799 A3 1.61677 -0.00072 0.00000 -0.00205 -0.00361 1.61315 A4 1.86404 0.00019 0.00000 0.00383 0.00383 1.86787 A5 1.86751 -0.00008 0.00000 0.00195 0.00195 1.86946 A6 1.93972 0.00005 0.00000 -0.00286 -0.00286 1.93687 A7 1.87807 -0.00022 0.00000 -0.00534 -0.00534 1.87273 A8 1.97420 -0.00045 0.00000 0.00117 0.00117 1.97537 A9 1.93529 0.00050 0.00000 0.00130 0.00130 1.93659 A10 1.86200 0.00002 0.00000 0.00110 0.00110 1.86309 A11 1.87508 -0.00008 0.00000 -0.00057 -0.00057 1.87451 A12 1.93880 0.00014 0.00000 0.00081 0.00081 1.93962 A13 1.88288 0.00003 0.00000 -0.00149 -0.00149 1.88140 A14 1.95451 -0.00030 0.00000 -0.00243 -0.00243 1.95209 A15 1.94641 0.00018 0.00000 0.00251 0.00251 1.94892 A16 2.15038 -0.00053 0.00000 0.00073 0.00065 2.15103 A17 2.04512 0.00111 0.00000 0.02214 0.02201 2.06714 A18 2.06645 -0.00060 0.00000 -0.02718 -0.02721 2.03924 A19 2.06323 0.00052 0.00000 0.01194 0.01194 2.07517 A20 2.15401 -0.00041 0.00000 -0.01527 -0.01527 2.13874 A21 2.06594 -0.00011 0.00000 0.00334 0.00334 2.06928 D1 -0.28688 -0.00042 0.00000 -0.06556 -0.06576 -0.35264 D2 2.63088 -0.00060 0.00000 -0.09131 -0.09186 2.53902 D3 2.07070 -0.00015 0.00000 0.01805 0.01860 2.08930 D4 -1.29472 -0.00032 0.00000 -0.00770 -0.00749 -1.30222 D5 -1.68137 -0.00026 0.00000 0.05105 0.05132 -1.63005 D6 1.46513 0.00002 0.00000 0.04813 0.04842 1.51354 D7 2.23754 -0.00081 0.00000 -0.03510 -0.03538 2.20215 D8 -0.89916 -0.00054 0.00000 -0.03802 -0.03828 -0.93744 D9 -2.63070 0.00008 0.00000 0.28510 0.28522 -2.34549 D10 0.73730 0.00005 0.00000 0.30515 0.30504 1.04233 D11 -0.53403 0.00005 0.00000 0.28880 0.28892 -0.24510 D12 2.83397 0.00003 0.00000 0.30886 0.30874 -3.14047 D13 1.57758 -0.00018 0.00000 0.28366 0.28378 1.86136 D14 -1.33760 -0.00021 0.00000 0.30372 0.30360 -1.03401 D15 -1.32620 0.00014 0.00000 -0.07990 -0.07990 -1.40611 D16 1.81074 -0.00012 0.00000 -0.07718 -0.07717 1.73357 D17 0.75382 0.00006 0.00000 -0.07958 -0.07958 0.67424 D18 -2.39242 -0.00020 0.00000 -0.07686 -0.07685 -2.46927 D19 2.86580 0.00002 0.00000 -0.08141 -0.08142 2.78437 D20 -0.28044 -0.00024 0.00000 -0.07870 -0.07869 -0.35914 Item Value Threshold Converged? Maximum Force 0.006874 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.381328 0.001800 NO RMS Displacement 0.115267 0.001200 NO Predicted change in Energy=-4.171127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.107446 -0.256945 0.053944 2 1 0 0.145861 -0.984483 0.694999 3 6 0 2.204137 0.604578 -0.472620 4 1 0 2.531780 1.649117 -0.573811 5 1 0 2.487516 0.275464 0.533858 6 1 0 2.791699 0.009887 -1.189099 7 6 0 -2.354527 0.814468 0.111395 8 1 0 -2.587847 0.989957 -0.949789 9 1 0 -2.773577 -0.168425 0.369504 10 1 0 -2.892217 1.572077 0.695245 11 6 0 0.746229 0.475006 -0.742581 12 6 0 -0.891558 0.872127 0.354190 13 1 0 0.399650 0.784253 -1.725562 14 1 0 -0.469527 1.783545 0.754253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.002212 0.000000 3 C 2.522481 2.850430 0.000000 4 H 3.315519 3.773373 1.099388 0.000000 5 H 2.692137 2.663978 1.096183 1.765167 0.000000 6 H 3.165659 3.396918 1.101013 1.770089 1.769645 7 C 2.490100 3.135086 4.600712 5.004213 4.890233 8 H 2.952056 3.751920 4.831079 5.175561 5.335824 9 H 2.686200 3.048773 5.107284 5.686838 5.282343 10 H 3.392865 3.970632 5.317216 5.571013 5.536133 11 C 1.378029 2.134756 1.488343 2.143645 2.168223 12 C 1.407048 2.153925 3.215358 3.630998 3.436048 13 H 2.123177 3.008647 2.204160 2.573034 3.118177 14 H 2.187495 2.836229 3.169174 3.284764 3.326708 6 7 8 9 10 6 H 0.000000 7 C 5.368638 0.000000 8 H 5.473328 1.100612 0.000000 9 H 5.782157 1.099228 1.765468 0.000000 10 H 6.188545 1.097252 1.771339 1.774691 0.000000 11 C 2.144682 3.234068 3.379966 3.746968 4.063151 12 C 4.085533 1.484100 2.142812 2.150577 2.146831 13 H 2.570862 3.310713 3.093425 3.919983 4.161414 14 H 4.190236 2.214859 2.832105 3.044152 2.432617 11 12 13 14 11 C 0.000000 12 C 2.010711 0.000000 13 H 1.087200 2.449553 0.000000 14 H 2.330418 1.081130 2.811323 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.018352 0.795399 -0.071654 2 1 0 -0.166466 1.688930 0.342922 3 6 0 -2.289951 -0.200967 0.133038 4 1 0 -2.563148 -1.224332 0.427554 5 1 0 -2.416124 0.432353 1.018816 6 1 0 -3.028641 0.129400 -0.613570 7 6 0 2.305180 -0.189767 -0.093221 8 1 0 2.362975 -0.695398 -1.069103 9 1 0 2.699161 0.826028 -0.238968 10 1 0 2.982352 -0.717244 0.590275 11 6 0 -0.911501 -0.157683 -0.426577 12 6 0 0.912514 -0.173688 0.419395 13 1 0 -0.720416 -0.764334 -1.308316 14 1 0 0.624383 -0.910567 1.156165 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3347521 2.4982117 2.4128400 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8295952448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.034260 0.000235 -0.002243 Ang= 3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.804074518727E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.006438070 -0.002136016 0.002125847 2 1 0.000489730 0.000202132 0.000985014 3 6 0.000177472 -0.000311957 -0.000165065 4 1 -0.000111396 0.000106911 -0.000027935 5 1 0.000098963 0.000040786 0.000265923 6 1 0.000080512 0.000306797 0.000235034 7 6 0.000027917 -0.000554131 0.000048735 8 1 0.000084199 0.000084619 -0.000016275 9 1 -0.000282453 -0.000113535 -0.000031674 10 1 0.000191217 0.000020447 0.000059081 11 6 0.005680513 0.001918344 -0.004098835 12 6 0.001251841 -0.000553823 0.000066773 13 1 -0.000935915 0.000541725 0.000253284 14 1 -0.000314530 0.000447702 0.000300095 ------------------------------------------------------------------- Cartesian Forces: Max 0.006438070 RMS 0.001610302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006518530 RMS 0.000971800 Search for a saddle point. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07897 -0.00049 0.00088 0.00749 0.01458 Eigenvalues --- 0.02039 0.03387 0.04476 0.04527 0.04601 Eigenvalues --- 0.04668 0.07052 0.09756 0.09816 0.10794 Eigenvalues --- 0.10804 0.11312 0.11570 0.12436 0.12642 Eigenvalues --- 0.13276 0.14072 0.16892 0.25785 0.25889 Eigenvalues --- 0.25945 0.26123 0.26126 0.26772 0.27851 Eigenvalues --- 0.27962 0.28236 0.40629 0.43273 0.50220 Eigenvalues --- 0.67381 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.58679 -0.39858 -0.38931 -0.29473 -0.27115 A1 D8 A2 D2 R2 1 0.23858 -0.18290 0.12775 -0.11617 0.09022 RFO step: Lambda0=1.163941480D-06 Lambda=-5.82949800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08325689 RMS(Int)= 0.03484121 Iteration 2 RMS(Cart)= 0.04469066 RMS(Int)= 0.00177196 Iteration 3 RMS(Cart)= 0.00182031 RMS(Int)= 0.00033319 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00033318 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89391 0.00061 0.00000 0.00559 0.00559 1.89949 R2 2.60410 0.00652 0.00000 0.02515 0.02515 2.62925 R3 2.65893 -0.00098 0.00000 -0.00236 -0.00236 2.65657 R4 2.07754 0.00007 0.00000 0.00353 0.00353 2.08107 R5 2.07149 0.00026 0.00000 0.00037 0.00037 2.07185 R6 2.08061 -0.00028 0.00000 -0.00179 -0.00179 2.07882 R7 2.81256 0.00031 0.00000 -0.00536 -0.00536 2.80720 R8 2.07986 0.00001 0.00000 -0.00005 -0.00005 2.07981 R9 2.07724 0.00020 0.00000 0.00061 0.00061 2.07785 R10 2.07351 -0.00005 0.00000 0.00043 0.00043 2.07393 R11 2.80454 -0.00001 0.00000 0.00093 0.00093 2.80548 R12 2.05451 0.00022 0.00000 0.00091 0.00091 2.05542 R13 2.04304 0.00037 0.00000 0.00194 0.00194 2.04498 A1 2.21271 -0.00058 0.00000 -0.03816 -0.03931 2.17340 A2 2.19799 -0.00079 0.00000 -0.02876 -0.03015 2.16784 A3 1.61315 0.00110 0.00000 0.00582 0.00463 1.61778 A4 1.86787 0.00000 0.00000 -0.00201 -0.00198 1.86589 A5 1.86946 -0.00009 0.00000 -0.00293 -0.00294 1.86652 A6 1.93687 -0.00034 0.00000 -0.01065 -0.01064 1.92622 A7 1.87273 -0.00009 0.00000 0.00084 0.00079 1.87352 A8 1.97537 0.00006 0.00000 0.01087 0.01085 1.98623 A9 1.93659 0.00045 0.00000 0.00335 0.00332 1.93990 A10 1.86309 -0.00005 0.00000 0.00072 0.00071 1.86381 A11 1.87451 0.00012 0.00000 0.00053 0.00052 1.87503 A12 1.93962 -0.00015 0.00000 -0.00013 -0.00014 1.93948 A13 1.88140 -0.00002 0.00000 -0.00027 -0.00027 1.88113 A14 1.95209 0.00044 0.00000 0.00402 0.00402 1.95611 A15 1.94892 -0.00035 0.00000 -0.00475 -0.00475 1.94417 A16 2.15103 0.00035 0.00000 0.01282 0.01255 2.16358 A17 2.06714 -0.00085 0.00000 -0.01889 -0.01921 2.04792 A18 2.03924 0.00062 0.00000 0.01497 0.01475 2.05399 A19 2.07517 -0.00077 0.00000 -0.00740 -0.00740 2.06776 A20 2.13874 0.00087 0.00000 0.01209 0.01209 2.15083 A21 2.06928 -0.00010 0.00000 -0.00470 -0.00471 2.06457 D1 -0.35264 -0.00001 0.00000 0.04111 0.04096 -0.31168 D2 2.53902 0.00065 0.00000 0.08536 0.08476 2.62378 D3 2.08930 -0.00047 0.00000 -0.03345 -0.03284 2.05646 D4 -1.30222 0.00019 0.00000 0.01081 0.01095 -1.29126 D5 -1.63005 -0.00012 0.00000 -0.06326 -0.06307 -1.69313 D6 1.51354 -0.00027 0.00000 -0.05731 -0.05710 1.45644 D7 2.20215 0.00022 0.00000 0.01629 0.01607 2.21822 D8 -0.93744 0.00007 0.00000 0.02223 0.02205 -0.91540 D9 -2.34549 0.00028 0.00000 0.31825 0.31843 -2.02705 D10 1.04233 -0.00018 0.00000 0.27915 0.27900 1.32133 D11 -0.24510 0.00008 0.00000 0.31554 0.31567 0.07057 D12 -3.14047 -0.00037 0.00000 0.27644 0.27624 -2.86423 D13 1.86136 0.00032 0.00000 0.32667 0.32685 2.18821 D14 -1.03401 -0.00013 0.00000 0.28757 0.28742 -0.74659 D15 -1.40611 -0.00021 0.00000 -0.03444 -0.03445 -1.44056 D16 1.73357 -0.00007 0.00000 -0.04012 -0.04011 1.69346 D17 0.67424 -0.00007 0.00000 -0.03094 -0.03095 0.64329 D18 -2.46927 0.00006 0.00000 -0.03662 -0.03661 -2.50588 D19 2.78437 -0.00003 0.00000 -0.03182 -0.03183 2.75254 D20 -0.35914 0.00011 0.00000 -0.03750 -0.03749 -0.39663 Item Value Threshold Converged? Maximum Force 0.006519 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.448607 0.001800 NO RMS Displacement 0.125221 0.001200 NO Predicted change in Energy=-4.091068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.120703 -0.259021 0.093170 2 1 0 0.162645 -0.906721 0.807708 3 6 0 2.206008 0.587434 -0.474149 4 1 0 2.450481 1.652340 -0.336419 5 1 0 2.550227 0.062414 0.424691 6 1 0 2.812473 0.225766 -1.317677 7 6 0 -2.357124 0.822016 0.103090 8 1 0 -2.600688 0.966099 -0.960493 9 1 0 -2.774517 -0.152357 0.395317 10 1 0 -2.887876 1.597570 0.669902 11 6 0 0.755263 0.421183 -0.746965 12 6 0 -0.891757 0.892213 0.330668 13 1 0 0.394723 0.681028 -1.739709 14 1 0 -0.468981 1.830662 0.664792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005169 0.000000 3 C 2.540063 2.837426 0.000000 4 H 3.232466 3.618289 1.101255 0.000000 5 H 2.710552 2.605086 1.096378 1.765532 0.000000 6 H 3.290749 3.580695 1.100065 1.768903 1.769549 7 C 2.484013 3.135961 4.605476 4.898538 4.976195 8 H 2.959975 3.777565 4.846055 5.135631 5.409927 9 H 2.673088 3.060400 5.109686 5.576107 5.329154 10 H 3.381834 3.949195 5.317601 5.432655 5.655952 11 C 1.391339 2.128740 1.485506 2.134961 2.173336 12 C 1.405799 2.139040 3.215085 3.491899 3.541845 13 H 2.123394 3.010671 2.211596 2.671855 3.116650 14 H 2.194271 2.812941 3.162020 3.091518 3.507131 6 7 8 9 10 6 H 0.000000 7 C 5.394333 0.000000 8 H 5.475216 1.100586 0.000000 9 H 5.855918 1.099553 1.766177 0.000000 10 H 6.190823 1.097478 1.771840 1.774963 0.000000 11 C 2.143831 3.251187 3.406602 3.754079 4.082140 12 C 4.108834 1.484594 2.143128 2.154086 2.144085 13 H 2.496175 3.314883 3.108204 3.911131 4.173934 14 H 4.156178 2.213133 2.816592 3.052945 2.430105 11 12 13 14 11 C 0.000000 12 C 2.023818 0.000000 13 H 1.087680 2.446649 0.000000 14 H 2.340612 1.082157 2.801654 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030905 0.802024 -0.073100 2 1 0 -0.172332 1.663849 0.402627 3 6 0 -2.292373 -0.203133 0.136562 4 1 0 -2.433827 -1.146245 0.687283 5 1 0 -2.515487 0.611113 0.836039 6 1 0 -3.057216 -0.175485 -0.653624 7 6 0 2.307530 -0.191469 -0.089647 8 1 0 2.376756 -0.711157 -1.057337 9 1 0 2.698301 0.824338 -0.246012 10 1 0 2.980356 -0.705605 0.608513 11 6 0 -0.924413 -0.140916 -0.439235 12 6 0 0.910714 -0.180709 0.413154 13 1 0 -0.719981 -0.742179 -1.322264 14 1 0 0.618343 -0.935432 1.131470 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2282809 2.4899623 2.4051793 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7288762938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.013733 0.000062 -0.001030 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802920566255E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005246929 0.000977153 -0.002198514 2 1 -0.000166230 -0.000660599 0.000315286 3 6 -0.000606040 0.000690452 -0.000211754 4 1 0.000234067 -0.000017766 0.000090265 5 1 -0.000586396 -0.000431930 0.000013849 6 1 0.000244968 -0.000094168 0.000208452 7 6 0.000119775 0.000258136 -0.000013692 8 1 0.000019772 -0.000023447 -0.000011253 9 1 0.000105791 0.000013838 -0.000115845 10 1 -0.000071919 -0.000025193 -0.000023652 11 6 -0.004462675 -0.001724933 0.001598834 12 6 -0.000562720 0.001558161 0.000271736 13 1 0.000490546 -0.000181617 0.000226310 14 1 -0.000005870 -0.000338089 -0.000150021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246929 RMS 0.001237486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004973313 RMS 0.000853823 Search for a saddle point. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07878 -0.00029 0.00089 0.00765 0.01462 Eigenvalues --- 0.02042 0.03375 0.04478 0.04527 0.04601 Eigenvalues --- 0.04669 0.06995 0.09789 0.09819 0.10789 Eigenvalues --- 0.10813 0.11316 0.11570 0.12431 0.12639 Eigenvalues --- 0.13248 0.14081 0.16889 0.25784 0.25889 Eigenvalues --- 0.25945 0.26123 0.26126 0.26776 0.27851 Eigenvalues --- 0.27962 0.28234 0.40645 0.43276 0.50267 Eigenvalues --- 0.67402 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 0.59813 0.39542 0.38711 0.29195 0.27009 A1 D8 D2 A2 D7 1 -0.22657 0.18626 0.11663 -0.11411 0.09109 RFO step: Lambda0=1.382105470D-05 Lambda=-4.07080377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07967434 RMS(Int)= 0.03278480 Iteration 2 RMS(Cart)= 0.04077406 RMS(Int)= 0.00144421 Iteration 3 RMS(Cart)= 0.00150537 RMS(Int)= 0.00010622 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00010621 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89949 0.00060 0.00000 0.00112 0.00112 1.90061 R2 2.62925 -0.00497 0.00000 -0.01871 -0.01871 2.61054 R3 2.65657 0.00139 0.00000 0.00384 0.00384 2.66041 R4 2.08107 0.00005 0.00000 -0.00019 -0.00019 2.08088 R5 2.07185 0.00003 0.00000 0.00232 0.00232 2.07418 R6 2.07882 0.00001 0.00000 -0.00197 -0.00197 2.07685 R7 2.80720 -0.00066 0.00000 0.00242 0.00242 2.80962 R8 2.07981 0.00000 0.00000 0.00018 0.00018 2.07999 R9 2.07785 -0.00008 0.00000 -0.00064 -0.00064 2.07721 R10 2.07393 0.00000 0.00000 0.00008 0.00008 2.07402 R11 2.80548 -0.00016 0.00000 -0.00094 -0.00094 2.80454 R12 2.05542 -0.00041 0.00000 -0.00270 -0.00270 2.05272 R13 2.04498 -0.00034 0.00000 -0.00284 -0.00284 2.04215 A1 2.17340 0.00100 0.00000 0.02580 0.02548 2.19888 A2 2.16784 0.00043 0.00000 0.01260 0.01210 2.17994 A3 1.61778 -0.00151 0.00000 0.00014 -0.00025 1.61754 A4 1.86589 0.00027 0.00000 0.00384 0.00385 1.86974 A5 1.86652 -0.00017 0.00000 0.00142 0.00136 1.86788 A6 1.92622 0.00057 0.00000 0.00520 0.00517 1.93140 A7 1.87352 0.00007 0.00000 -0.00481 -0.00480 1.86872 A8 1.98623 -0.00125 0.00000 -0.01431 -0.01430 1.97193 A9 1.93990 0.00054 0.00000 0.00911 0.00908 1.94898 A10 1.86381 -0.00001 0.00000 -0.00097 -0.00097 1.86284 A11 1.87503 -0.00002 0.00000 -0.00011 -0.00011 1.87492 A12 1.93948 -0.00006 0.00000 -0.00204 -0.00204 1.93744 A13 1.88113 0.00003 0.00000 0.00048 0.00048 1.88161 A14 1.95611 -0.00012 0.00000 0.00114 0.00114 1.95724 A15 1.94417 0.00017 0.00000 0.00142 0.00142 1.94560 A16 2.16358 -0.00179 0.00000 -0.01409 -0.01409 2.14949 A17 2.04792 0.00120 0.00000 0.01760 0.01760 2.06553 A18 2.05399 0.00056 0.00000 -0.00226 -0.00227 2.05172 A19 2.06776 0.00015 0.00000 0.00298 0.00297 2.07074 A20 2.15083 -0.00021 0.00000 -0.00542 -0.00543 2.14540 A21 2.06457 0.00006 0.00000 0.00248 0.00247 2.06704 D1 -0.31168 -0.00008 0.00000 -0.03435 -0.03453 -0.34620 D2 2.62378 -0.00015 0.00000 -0.02714 -0.02729 2.59650 D3 2.05646 -0.00025 0.00000 0.00383 0.00397 2.06043 D4 -1.29126 -0.00031 0.00000 0.01104 0.01121 -1.28006 D5 -1.69313 -0.00014 0.00000 0.03230 0.03231 -1.66082 D6 1.45644 0.00001 0.00000 0.02753 0.02755 1.48399 D7 2.21822 -0.00035 0.00000 -0.01450 -0.01453 2.20369 D8 -0.91540 -0.00021 0.00000 -0.01927 -0.01928 -0.93468 D9 -2.02705 0.00023 0.00000 0.30452 0.30453 -1.72252 D10 1.32133 0.00022 0.00000 0.29512 0.29516 1.61649 D11 0.07057 0.00014 0.00000 0.30343 0.30342 0.37399 D12 -2.86423 0.00013 0.00000 0.29404 0.29405 -2.57018 D13 2.18821 -0.00027 0.00000 0.29365 0.29362 2.48183 D14 -0.74659 -0.00027 0.00000 0.28426 0.28424 -0.46234 D15 -1.44056 0.00010 0.00000 -0.08074 -0.08074 -1.52130 D16 1.69346 -0.00004 0.00000 -0.07625 -0.07624 1.61722 D17 0.64329 -0.00003 0.00000 -0.08260 -0.08260 0.56069 D18 -2.50588 -0.00017 0.00000 -0.07810 -0.07810 -2.58398 D19 2.75254 0.00005 0.00000 -0.08018 -0.08018 2.67236 D20 -0.39663 -0.00009 0.00000 -0.07569 -0.07568 -0.47231 Item Value Threshold Converged? Maximum Force 0.004973 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.400643 0.001800 NO RMS Displacement 0.116887 0.001200 NO Predicted change in Energy=-2.880457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.102701 -0.231377 0.162141 2 1 0 0.171725 -0.840578 0.913883 3 6 0 2.199304 0.576009 -0.481664 4 1 0 2.397250 1.598618 -0.124408 5 1 0 2.597322 -0.113191 0.274199 6 1 0 2.794971 0.433048 -1.394131 7 6 0 -2.352415 0.827576 0.090780 8 1 0 -2.602691 0.969419 -0.971644 9 1 0 -2.748586 -0.155929 0.380671 10 1 0 -2.897303 1.590431 0.661485 11 6 0 0.747684 0.381531 -0.737616 12 6 0 -0.888063 0.927598 0.310357 13 1 0 0.385559 0.568174 -1.744579 14 1 0 -0.471882 1.889297 0.574453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005759 0.000000 3 C 2.523011 2.839955 0.000000 4 H 3.111390 3.461313 1.101157 0.000000 5 H 2.704930 2.611859 1.097608 1.768957 0.000000 6 H 3.355585 3.718934 1.099023 1.768879 1.766570 7 C 2.487506 3.135525 4.594467 4.816651 5.041684 8 H 2.996219 3.811651 4.842933 5.110098 5.455666 9 H 2.655966 3.046519 5.075527 5.460143 5.347139 10 H 3.373148 3.923320 5.320831 5.352567 5.765693 11 C 1.381439 2.133712 1.486787 2.139718 2.165567 12 C 1.407830 2.147985 3.206673 3.381208 3.637644 13 H 2.124444 3.016244 2.210132 2.780948 3.071094 14 H 2.191701 2.825183 3.158377 2.967291 3.676971 6 7 8 9 10 6 H 0.000000 7 C 5.371796 0.000000 8 H 5.440674 1.100683 0.000000 9 H 5.850456 1.099214 1.765347 0.000000 10 H 6.161742 1.097522 1.771881 1.775034 0.000000 11 C 2.150593 3.239723 3.409603 3.709897 4.087157 12 C 4.088349 1.484097 2.141313 2.154187 2.144687 13 H 2.438512 3.306407 3.112565 3.855370 4.196585 14 H 4.082684 2.213051 2.788717 3.066575 2.445314 11 12 13 14 11 C 0.000000 12 C 2.017946 0.000000 13 H 1.086252 2.444189 0.000000 14 H 2.341415 1.080657 2.803298 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020568 0.798531 -0.072386 2 1 0 -0.171935 1.677834 0.376301 3 6 0 -2.285436 -0.203797 0.135626 4 1 0 -2.339565 -0.962987 0.931394 5 1 0 -2.605044 0.749444 0.575996 6 1 0 -3.034341 -0.476820 -0.620979 7 6 0 2.303447 -0.189310 -0.090365 8 1 0 2.383458 -0.786421 -1.011538 9 1 0 2.663411 0.820021 -0.335209 10 1 0 2.994453 -0.623242 0.643642 11 6 0 -0.916809 -0.146350 -0.442383 12 6 0 0.908774 -0.178037 0.416888 13 1 0 -0.714079 -0.759475 -1.315837 14 1 0 0.619807 -0.923112 1.144336 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2200446 2.5021028 2.4174835 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8320204562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999565 0.029419 0.000058 -0.002168 Ang= 3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.801723590523E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003407093 -0.000817445 0.002142668 2 1 0.000326083 0.000497500 -0.000422566 3 6 0.000296243 0.000020746 -0.000052505 4 1 -0.000004150 -0.000147476 0.000028085 5 1 -0.000090928 -0.000060892 0.000129437 6 1 -0.000027836 0.000121255 0.000060872 7 6 -0.000052260 -0.000101089 -0.000142152 8 1 -0.000021721 0.000067233 0.000011304 9 1 -0.000072069 -0.000006074 0.000087756 10 1 0.000042608 0.000005560 0.000052668 11 6 0.003177253 0.001512947 -0.001934303 12 6 0.000264942 -0.001166096 0.000247877 13 1 -0.000557587 -0.000193822 -0.000105667 14 1 0.000126515 0.000267654 -0.000103473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407093 RMS 0.000921852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003495748 RMS 0.000542394 Search for a saddle point. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07895 -0.00010 0.00089 0.00772 0.01462 Eigenvalues --- 0.02041 0.03392 0.04479 0.04528 0.04602 Eigenvalues --- 0.04669 0.07041 0.09807 0.09835 0.10794 Eigenvalues --- 0.10820 0.11320 0.11572 0.12439 0.12642 Eigenvalues --- 0.13267 0.14082 0.16899 0.25785 0.25890 Eigenvalues --- 0.25946 0.26123 0.26126 0.26777 0.27851 Eigenvalues --- 0.27963 0.28236 0.40668 0.43276 0.50316 Eigenvalues --- 0.67406 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 0.59158 0.39805 0.38830 0.29357 0.27198 A1 D8 A2 D2 R2 1 -0.23198 0.18461 -0.12209 0.11408 -0.09036 RFO step: Lambda0=2.653402418D-06 Lambda=-2.32494229D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08079274 RMS(Int)= 0.06747510 Iteration 2 RMS(Cart)= 0.08264110 RMS(Int)= 0.00603022 Iteration 3 RMS(Cart)= 0.00633136 RMS(Int)= 0.00010794 Iteration 4 RMS(Cart)= 0.00003144 RMS(Int)= 0.00010474 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90061 -0.00053 0.00000 -0.00022 -0.00022 1.90039 R2 2.61054 0.00350 0.00000 0.01703 0.01703 2.62758 R3 2.66041 -0.00091 0.00000 -0.00256 -0.00256 2.65785 R4 2.08088 -0.00013 0.00000 0.00088 0.00088 2.08176 R5 2.07418 0.00009 0.00000 0.00249 0.00249 2.07667 R6 2.07685 -0.00008 0.00000 -0.00265 -0.00265 2.07420 R7 2.80962 0.00019 0.00000 -0.00319 -0.00319 2.80643 R8 2.07999 0.00000 0.00000 -0.00042 -0.00042 2.07957 R9 2.07721 0.00005 0.00000 0.00023 0.00023 2.07744 R10 2.07402 0.00001 0.00000 0.00098 0.00098 2.07500 R11 2.80454 0.00010 0.00000 -0.00016 -0.00016 2.80437 R12 2.05272 0.00025 0.00000 -0.00141 -0.00141 2.05131 R13 2.04215 0.00026 0.00000 0.00360 0.00360 2.04575 A1 2.19888 -0.00080 0.00000 -0.02948 -0.02975 2.16913 A2 2.17994 -0.00014 0.00000 -0.01199 -0.01248 2.16746 A3 1.61754 0.00081 0.00000 0.00569 0.00533 1.62287 A4 1.86974 0.00000 0.00000 -0.00033 -0.00034 1.86940 A5 1.86788 -0.00004 0.00000 -0.00083 -0.00083 1.86705 A6 1.93140 0.00004 0.00000 -0.00154 -0.00155 1.92985 A7 1.86872 0.00011 0.00000 0.00055 0.00056 1.86927 A8 1.97193 -0.00019 0.00000 -0.00527 -0.00527 1.96666 A9 1.94898 0.00010 0.00000 0.00739 0.00739 1.95638 A10 1.86284 0.00003 0.00000 0.00277 0.00277 1.86561 A11 1.87492 0.00001 0.00000 0.00006 0.00006 1.87498 A12 1.93744 0.00005 0.00000 0.00104 0.00104 1.93848 A13 1.88161 -0.00003 0.00000 -0.00212 -0.00212 1.87949 A14 1.95724 0.00008 0.00000 0.00203 0.00202 1.95927 A15 1.94560 -0.00013 0.00000 -0.00367 -0.00367 1.94192 A16 2.14949 -0.00015 0.00000 -0.00750 -0.00752 2.14197 A17 2.06553 -0.00047 0.00000 -0.01030 -0.01033 2.05520 A18 2.05172 0.00061 0.00000 0.01977 0.01976 2.07148 A19 2.07074 0.00014 0.00000 0.00283 0.00275 2.07349 A20 2.14540 -0.00007 0.00000 0.00152 0.00144 2.14684 A21 2.06704 -0.00006 0.00000 -0.00442 -0.00450 2.06255 D1 -0.34620 0.00001 0.00000 0.01593 0.01581 -0.33039 D2 2.59650 0.00004 0.00000 0.02989 0.02968 2.62617 D3 2.06043 0.00002 0.00000 -0.02150 -0.02128 2.03914 D4 -1.28006 0.00006 0.00000 -0.00754 -0.00742 -1.28748 D5 -1.66082 -0.00010 0.00000 -0.04613 -0.04615 -1.70697 D6 1.48399 -0.00008 0.00000 -0.02217 -0.02214 1.46185 D7 2.20369 0.00031 0.00000 0.00191 0.00188 2.20558 D8 -0.93468 0.00034 0.00000 0.02587 0.02588 -0.90879 D9 -1.72252 0.00004 0.00000 0.40838 0.40841 -1.31411 D10 1.61649 0.00013 0.00000 0.39770 0.39766 2.01415 D11 0.37399 -0.00007 0.00000 0.40328 0.40332 0.77731 D12 -2.57018 0.00001 0.00000 0.39259 0.39257 -2.17761 D13 2.48183 0.00001 0.00000 0.40562 0.40565 2.88748 D14 -0.46234 0.00009 0.00000 0.39494 0.39490 -0.06744 D15 -1.52130 -0.00005 0.00000 -0.06414 -0.06416 -1.58546 D16 1.61722 -0.00007 0.00000 -0.08700 -0.08699 1.53023 D17 0.56069 0.00007 0.00000 -0.05855 -0.05857 0.50212 D18 -2.58398 0.00005 0.00000 -0.08141 -0.08139 -2.66538 D19 2.67236 -0.00001 0.00000 -0.06247 -0.06249 2.60987 D20 -0.47231 -0.00003 0.00000 -0.08533 -0.08531 -0.55762 Item Value Threshold Converged? Maximum Force 0.003496 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.581997 0.001800 NO RMS Displacement 0.159687 0.001200 NO Predicted change in Energy=-2.306278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101621 -0.209820 0.223372 2 1 0 0.205354 -0.723763 1.031423 3 6 0 2.196412 0.560113 -0.482198 4 1 0 2.339146 1.446227 0.156551 5 1 0 2.680318 -0.285813 0.025627 6 1 0 2.753703 0.741028 -1.410351 7 6 0 -2.354762 0.836259 0.079434 8 1 0 -2.619959 0.954136 -0.982070 9 1 0 -2.741094 -0.142271 0.398434 10 1 0 -2.896756 1.608267 0.641522 11 6 0 0.751775 0.326066 -0.734701 12 6 0 -0.889021 0.954243 0.279356 13 1 0 0.379213 0.415128 -1.750372 14 1 0 -0.472533 1.940825 0.437899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005643 0.000000 3 C 2.524199 2.811352 0.000000 4 H 2.950305 3.166596 1.101622 0.000000 5 H 2.789992 2.707189 1.098927 1.770170 0.000000 6 H 3.424330 3.821251 1.097621 1.767582 1.766867 7 C 2.488302 3.145497 4.594004 4.734003 5.158873 8 H 3.024882 3.853816 4.858246 5.111882 5.535870 9 H 2.646135 3.069261 5.064368 5.328290 5.436110 10 H 3.360516 3.900445 5.319937 5.260810 5.922044 11 C 1.390454 2.126008 1.485097 2.137485 2.161428 12 C 1.406476 2.139852 3.202374 3.267750 3.787122 13 H 2.125423 3.010927 2.220698 2.922475 2.990079 14 H 2.192914 2.812798 3.142644 2.868680 3.881797 6 7 8 9 10 6 H 0.000000 7 C 5.322118 0.000000 8 H 5.394913 1.100462 0.000000 9 H 5.851898 1.099334 1.767081 0.000000 10 H 6.073711 1.098042 1.772161 1.774177 0.000000 11 C 2.153233 3.251720 3.438641 3.701819 4.104851 12 C 4.021194 1.484011 2.141809 2.155620 2.142408 13 H 2.420750 3.316649 3.142586 3.829409 4.228085 14 H 3.906935 2.211640 2.757047 3.080132 2.455384 11 12 13 14 11 C 0.000000 12 C 2.028578 0.000000 13 H 1.085505 2.453335 0.000000 14 H 2.341232 1.082563 2.800313 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.022344 0.800089 -0.075125 2 1 0 -0.193725 1.657066 0.404689 3 6 0 -2.282495 -0.206104 0.141373 4 1 0 -2.240807 -0.640042 1.153070 5 1 0 -2.750503 0.783927 0.233276 6 1 0 -2.964745 -0.832185 -0.447974 7 6 0 2.305859 -0.188394 -0.085730 8 1 0 2.404735 -0.834283 -0.971205 9 1 0 2.650754 0.812915 -0.380623 10 1 0 2.997962 -0.568296 0.677396 11 6 0 -0.924377 -0.144259 -0.456293 12 6 0 0.908208 -0.177230 0.413003 13 1 0 -0.715097 -0.742709 -1.337417 14 1 0 0.611846 -0.941093 1.120553 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1515999 2.4991710 2.4167089 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7953776131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.026555 0.000034 -0.002186 Ang= 3.05 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) = 0.801309262388E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003025365 0.000081472 -0.001998744 2 1 -0.000397909 -0.000490886 0.000438936 3 6 -0.000187188 0.000910274 0.000608892 4 1 0.000575401 -0.000155366 -0.000103012 5 1 -0.000513261 -0.000278918 -0.000081979 6 1 -0.000136312 -0.000112963 -0.000228069 7 6 0.000048437 -0.000064507 0.000350635 8 1 -0.000004401 -0.000062443 -0.000005046 9 1 0.000040186 0.000002296 -0.000078444 10 1 -0.000032774 0.000009166 -0.000045255 11 6 -0.002838382 -0.000343570 0.001844974 12 6 0.000230631 0.001094305 -0.000674336 13 1 0.000343126 -0.000297757 0.000040662 14 1 -0.000152919 -0.000291102 -0.000069212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025365 RMS 0.000838466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003233345 RMS 0.000571791 Search for a saddle point. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07879 0.00007 0.00089 0.00778 0.01462 Eigenvalues --- 0.02045 0.03385 0.04480 0.04528 0.04603 Eigenvalues --- 0.04669 0.07018 0.09792 0.09847 0.10790 Eigenvalues --- 0.10824 0.11326 0.11573 0.12439 0.12640 Eigenvalues --- 0.13250 0.14081 0.16893 0.25785 0.25890 Eigenvalues --- 0.25946 0.26123 0.26126 0.26777 0.27851 Eigenvalues --- 0.27963 0.28235 0.40671 0.43277 0.50320 Eigenvalues --- 0.67420 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 0.59809 0.39468 0.38771 0.29333 0.26983 A1 D8 D2 A2 D7 1 -0.22641 0.18527 0.11642 -0.11327 0.09089 RFO step: Lambda0=7.210529392D-06 Lambda=-1.24232937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01550498 RMS(Int)= 0.00016389 Iteration 2 RMS(Cart)= 0.00021580 RMS(Int)= 0.00005255 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90039 0.00048 0.00000 0.00158 0.00158 1.90197 R2 2.62758 -0.00323 0.00000 -0.00837 -0.00837 2.61921 R3 2.65785 0.00048 0.00000 0.00033 0.00033 2.65818 R4 2.08176 -0.00011 0.00000 -0.00237 -0.00237 2.07939 R5 2.07667 -0.00005 0.00000 0.00103 0.00103 2.07770 R6 2.07420 0.00011 0.00000 0.00037 0.00037 2.07457 R7 2.80643 -0.00016 0.00000 0.00200 0.00200 2.80843 R8 2.07957 0.00000 0.00000 0.00007 0.00007 2.07964 R9 2.07744 -0.00004 0.00000 -0.00035 -0.00035 2.07709 R10 2.07500 0.00000 0.00000 -0.00015 -0.00015 2.07485 R11 2.80437 -0.00007 0.00000 0.00092 0.00092 2.80529 R12 2.05131 -0.00018 0.00000 -0.00036 -0.00036 2.05095 R13 2.04575 -0.00033 0.00000 -0.00219 -0.00219 2.04355 A1 2.16913 0.00087 0.00000 0.02159 0.02145 2.19058 A2 2.16746 0.00043 0.00000 0.00987 0.00965 2.17711 A3 1.62287 -0.00138 0.00000 -0.00512 -0.00529 1.61758 A4 1.86940 0.00002 0.00000 0.00119 0.00122 1.87062 A5 1.86705 -0.00015 0.00000 0.00093 0.00092 1.86796 A6 1.92985 0.00117 0.00000 0.01061 0.01062 1.94047 A7 1.86927 0.00037 0.00000 0.00051 0.00047 1.86975 A8 1.96666 -0.00100 0.00000 -0.01050 -0.01051 1.95615 A9 1.95638 -0.00038 0.00000 -0.00235 -0.00238 1.95399 A10 1.86561 -0.00005 0.00000 -0.00150 -0.00150 1.86411 A11 1.87498 -0.00002 0.00000 -0.00016 -0.00016 1.87482 A12 1.93848 -0.00001 0.00000 -0.00080 -0.00080 1.93768 A13 1.87949 0.00003 0.00000 0.00095 0.00095 1.88044 A14 1.95927 -0.00004 0.00000 0.00084 0.00083 1.96010 A15 1.94192 0.00009 0.00000 0.00060 0.00060 1.94252 A16 2.14197 -0.00030 0.00000 -0.00334 -0.00339 2.13858 A17 2.05520 0.00034 0.00000 0.00486 0.00480 2.06000 A18 2.07148 -0.00010 0.00000 -0.00442 -0.00446 2.06701 A19 2.07349 -0.00030 0.00000 -0.00270 -0.00276 2.07073 A20 2.14684 0.00018 0.00000 0.00263 0.00257 2.14941 A21 2.06255 0.00012 0.00000 0.00054 0.00048 2.06303 D1 -0.33039 0.00027 0.00000 -0.00871 -0.00876 -0.33915 D2 2.62617 -0.00007 0.00000 -0.02742 -0.02752 2.59866 D3 2.03914 0.00013 0.00000 0.01692 0.01702 2.05617 D4 -1.28748 -0.00021 0.00000 -0.00178 -0.00173 -1.28921 D5 -1.70697 0.00026 0.00000 0.04297 0.04298 -1.66399 D6 1.46185 0.00017 0.00000 0.02200 0.02199 1.48384 D7 2.20558 0.00010 0.00000 0.00961 0.00961 2.21519 D8 -0.90879 0.00001 0.00000 -0.01136 -0.01138 -0.92017 D9 -1.31411 -0.00011 0.00000 0.01046 0.01050 -1.30361 D10 2.01415 0.00019 0.00000 0.02840 0.02839 2.04254 D11 0.77731 0.00006 0.00000 0.01232 0.01231 0.78962 D12 -2.17761 0.00036 0.00000 0.03025 0.03021 -2.14741 D13 2.88748 -0.00045 0.00000 0.00367 0.00370 2.89118 D14 -0.06744 -0.00016 0.00000 0.02161 0.02160 -0.04584 D15 -1.58546 0.00001 0.00000 -0.03608 -0.03607 -1.62154 D16 1.53023 0.00009 0.00000 -0.01609 -0.01610 1.51413 D17 0.50212 -0.00009 0.00000 -0.03798 -0.03797 0.46415 D18 -2.66538 0.00000 0.00000 -0.01799 -0.01799 -2.68337 D19 2.60987 -0.00002 0.00000 -0.03575 -0.03574 2.57413 D20 -0.55762 0.00006 0.00000 -0.01576 -0.01576 -0.57339 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.036315 0.001800 NO RMS Displacement 0.015495 0.001200 NO Predicted change in Energy=-5.925112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.095951 -0.196060 0.231747 2 1 0 0.193285 -0.718862 1.041696 3 6 0 2.198422 0.560685 -0.481220 4 1 0 2.358363 1.437634 0.163908 5 1 0 2.672515 -0.298291 0.015002 6 1 0 2.751010 0.741583 -1.412413 7 6 0 -2.354691 0.833057 0.078864 8 1 0 -2.629379 0.963633 -0.978770 9 1 0 -2.727225 -0.154891 0.384314 10 1 0 -2.901523 1.590027 0.656356 11 6 0 0.750847 0.333444 -0.729306 12 6 0 -0.888331 0.965595 0.268469 13 1 0 0.383194 0.407977 -1.747727 14 1 0 -0.480361 1.955094 0.423007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006477 0.000000 3 C 2.518955 2.824374 0.000000 4 H 2.949105 3.179394 1.100368 0.000000 5 H 2.778819 2.716167 1.099473 1.770395 0.000000 6 H 3.418717 3.833733 1.097815 1.767328 1.767771 7 C 2.486838 3.134914 4.595511 4.752434 5.153332 8 H 3.037844 3.857526 4.870070 5.138868 5.539866 9 H 2.636015 3.046243 5.052049 5.333659 5.414255 10 H 3.352855 3.880373 5.325698 5.285086 5.920049 11 C 1.386024 2.134167 1.486155 2.145035 2.155432 12 C 1.406648 2.145966 3.202192 3.282496 3.786988 13 H 2.124326 3.014418 2.218651 2.935275 2.974394 14 H 2.193586 2.826060 3.152441 2.897111 3.896773 6 7 8 9 10 6 H 0.000000 7 C 5.319818 0.000000 8 H 5.402401 1.100497 0.000000 9 H 5.834634 1.099146 1.765975 0.000000 10 H 6.078717 1.097964 1.772024 1.774577 0.000000 11 C 2.152641 3.247633 3.447507 3.684509 4.103519 12 C 4.015016 1.484496 2.141694 2.156488 2.143201 13 H 2.414598 3.318606 3.158424 3.812759 4.238658 14 H 3.909366 2.211451 2.750682 3.082520 2.459624 11 12 13 14 11 C 0.000000 12 C 2.020415 0.000000 13 H 1.085314 2.448012 0.000000 14 H 2.339541 1.081402 2.802033 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019805 0.794991 -0.072021 2 1 0 -0.180005 1.665782 0.391438 3 6 0 -2.283746 -0.201892 0.140135 4 1 0 -2.259653 -0.612810 1.160613 5 1 0 -2.745479 0.794013 0.201906 6 1 0 -2.961112 -0.836531 -0.446045 7 6 0 2.306151 -0.183163 -0.086169 8 1 0 2.417154 -0.848112 -0.956006 9 1 0 2.634504 0.815869 -0.405921 10 1 0 3.003503 -0.533225 0.686283 11 6 0 -0.920847 -0.150115 -0.450190 12 6 0 0.907010 -0.184413 0.409947 13 1 0 -0.717080 -0.747631 -1.333004 14 1 0 0.618123 -0.944789 1.122550 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2688575 2.5002624 2.4173797 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8248847631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003670 0.000170 -0.000080 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800877086077E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000737537 -0.000081569 0.000508888 2 1 0.000094513 0.000452094 -0.000550206 3 6 0.000097777 -0.000166325 0.000035436 4 1 0.000018335 0.000017446 -0.000037282 5 1 0.000016598 0.000047415 -0.000007521 6 1 -0.000044155 0.000038624 -0.000040691 7 6 -0.000024936 0.000090985 -0.000198410 8 1 -0.000024114 0.000007646 0.000006220 9 1 0.000017504 0.000034854 0.000069862 10 1 -0.000003032 0.000002289 0.000004482 11 6 0.000510234 0.000343463 0.000058418 12 6 -0.000087599 -0.000683183 0.000349107 13 1 -0.000005331 -0.000109423 -0.000139262 14 1 0.000171741 0.000005684 -0.000059042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737537 RMS 0.000242586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650444 RMS 0.000168753 Search for a saddle point. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07915 -0.00071 0.00069 0.00875 0.01493 Eigenvalues --- 0.02032 0.03392 0.04486 0.04532 0.04601 Eigenvalues --- 0.04669 0.07187 0.09801 0.09831 0.10792 Eigenvalues --- 0.10821 0.11346 0.11569 0.12437 0.12643 Eigenvalues --- 0.13291 0.14083 0.16942 0.25806 0.25890 Eigenvalues --- 0.25997 0.26125 0.26127 0.26785 0.27853 Eigenvalues --- 0.27963 0.28240 0.40727 0.43287 0.50441 Eigenvalues --- 0.67413 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 0.59275 0.39510 0.39040 0.29880 0.27360 A1 D8 A2 D2 D7 1 -0.22835 0.18323 -0.11752 0.10897 0.09163 RFO step: Lambda0=3.201480028D-07 Lambda=-7.12829965D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09333485 RMS(Int)= 0.01796561 Iteration 2 RMS(Cart)= 0.02026340 RMS(Int)= 0.00034573 Iteration 3 RMS(Cart)= 0.00036766 RMS(Int)= 0.00006502 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90197 -0.00065 0.00000 -0.01098 -0.01098 1.89098 R2 2.61921 0.00052 0.00000 0.00931 0.00931 2.62852 R3 2.65818 -0.00047 0.00000 -0.00589 -0.00589 2.65229 R4 2.07939 -0.00001 0.00000 -0.00114 -0.00114 2.07825 R5 2.07770 -0.00003 0.00000 0.00107 0.00107 2.07877 R6 2.07457 0.00002 0.00000 -0.00043 -0.00043 2.07414 R7 2.80843 0.00007 0.00000 -0.00062 -0.00062 2.80780 R8 2.07964 0.00000 0.00000 -0.00129 -0.00129 2.07835 R9 2.07709 -0.00002 0.00000 -0.00038 -0.00038 2.07671 R10 2.07485 0.00001 0.00000 0.00158 0.00158 2.07643 R11 2.80529 0.00004 0.00000 -0.00026 -0.00026 2.80503 R12 2.05095 0.00012 0.00000 0.00180 0.00180 2.05275 R13 2.04355 0.00006 0.00000 0.00557 0.00557 2.04912 A1 2.19058 -0.00034 0.00000 -0.01678 -0.01675 2.17383 A2 2.17711 -0.00004 0.00000 0.00752 0.00742 2.18453 A3 1.61758 0.00029 0.00000 -0.00275 -0.00278 1.61480 A4 1.87062 -0.00002 0.00000 0.00232 0.00233 1.87295 A5 1.86796 -0.00001 0.00000 -0.00122 -0.00123 1.86674 A6 1.94047 0.00002 0.00000 0.00578 0.00578 1.94625 A7 1.86975 0.00003 0.00000 0.00098 0.00097 1.87072 A8 1.95615 0.00008 0.00000 -0.00802 -0.00802 1.94813 A9 1.95399 -0.00010 0.00000 0.00035 0.00035 1.95434 A10 1.86411 0.00003 0.00000 0.00476 0.00476 1.86886 A11 1.87482 -0.00001 0.00000 -0.00032 -0.00031 1.87451 A12 1.93768 0.00006 0.00000 0.00388 0.00388 1.94156 A13 1.88044 -0.00001 0.00000 -0.00383 -0.00384 1.87659 A14 1.96010 -0.00004 0.00000 -0.00097 -0.00098 1.95912 A15 1.94252 -0.00001 0.00000 -0.00340 -0.00340 1.93912 A16 2.13858 0.00020 0.00000 -0.00006 -0.00030 2.13828 A17 2.06000 -0.00010 0.00000 -0.00778 -0.00801 2.05199 A18 2.06701 -0.00011 0.00000 0.00071 0.00045 2.06747 A19 2.07073 0.00033 0.00000 0.01439 0.01438 2.08510 A20 2.14941 -0.00032 0.00000 -0.00943 -0.00944 2.13997 A21 2.06303 -0.00001 0.00000 -0.00502 -0.00503 2.05800 D1 -0.33915 0.00004 0.00000 0.01040 0.01028 -0.32887 D2 2.59866 -0.00004 0.00000 -0.03035 -0.03034 2.56832 D3 2.05617 0.00001 0.00000 0.00446 0.00446 2.06062 D4 -1.28921 -0.00006 0.00000 -0.03628 -0.03616 -1.32537 D5 -1.66399 -0.00016 0.00000 -0.01742 -0.01745 -1.68144 D6 1.48384 -0.00007 0.00000 -0.00733 -0.00738 1.47646 D7 2.21519 0.00007 0.00000 0.00404 0.00409 2.21928 D8 -0.92017 0.00015 0.00000 0.01412 0.01415 -0.90602 D9 -1.30361 -0.00008 0.00000 0.22786 0.22784 -1.07577 D10 2.04254 0.00000 0.00000 0.26971 0.26974 2.31229 D11 0.78962 -0.00003 0.00000 0.22936 0.22933 1.01895 D12 -2.14741 0.00005 0.00000 0.27121 0.27123 -1.87618 D13 2.89118 -0.00001 0.00000 0.22522 0.22520 3.11638 D14 -0.04584 0.00006 0.00000 0.26707 0.26709 0.22125 D15 -1.62154 0.00005 0.00000 -0.17386 -0.17386 -1.79539 D16 1.51413 -0.00003 0.00000 -0.18346 -0.18347 1.33066 D17 0.46415 0.00009 0.00000 -0.16577 -0.16576 0.29838 D18 -2.68337 0.00001 0.00000 -0.17537 -0.17538 -2.85875 D19 2.57413 0.00004 0.00000 -0.17380 -0.17378 2.40035 D20 -0.57339 -0.00004 0.00000 -0.18340 -0.18340 -0.75678 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.290748 0.001800 NO RMS Displacement 0.106622 0.001200 NO Predicted change in Energy=-2.145665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.091496 -0.170082 0.292356 2 1 0 0.217743 -0.619248 1.131374 3 6 0 2.198187 0.554634 -0.479860 4 1 0 2.353842 1.331618 0.282733 5 1 0 2.721062 -0.350296 -0.136662 6 1 0 2.704545 0.895440 -1.392081 7 6 0 -2.360796 0.840646 0.065099 8 1 0 -2.662185 1.065010 -0.968542 9 1 0 -2.711520 -0.176252 0.290025 10 1 0 -2.905319 1.531566 0.723497 11 6 0 0.752758 0.297991 -0.709087 12 6 0 -0.893424 0.980598 0.239874 13 1 0 0.390258 0.256810 -1.732258 14 1 0 -0.483480 1.982190 0.307460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000665 0.000000 3 C 2.522733 2.810023 0.000000 4 H 2.869647 3.014795 1.099764 0.000000 5 H 2.850792 2.819017 1.100037 1.771885 0.000000 6 H 3.433731 3.853088 1.097586 1.765856 1.768675 7 C 2.494581 3.149142 4.600338 4.745127 5.223440 8 H 3.118294 3.942126 4.911467 5.176610 5.628007 9 H 2.620032 3.079724 5.023161 5.285037 5.452092 10 H 3.316487 3.813906 5.333690 5.281385 5.994784 11 C 1.390951 2.124821 1.485825 2.148386 2.149923 12 C 1.403534 2.142188 3.202737 3.266464 3.870086 13 H 2.124473 2.999604 2.219416 3.011820 2.889143 14 H 2.187728 2.817450 3.138332 2.911056 3.988335 6 7 8 9 10 6 H 0.000000 7 C 5.271058 0.000000 8 H 5.386086 1.099813 0.000000 9 H 5.771635 1.098945 1.768377 0.000000 10 H 6.029171 1.098801 1.771944 1.772596 0.000000 11 C 2.152417 3.253929 3.509625 3.636530 4.117709 12 C 3.951697 1.484356 2.143807 2.155526 2.141303 13 H 2.424766 3.337612 3.248670 3.728029 4.303088 14 H 3.772660 2.210470 2.686290 3.102151 2.498290 11 12 13 14 11 C 0.000000 12 C 2.019008 0.000000 13 H 1.086270 2.461913 0.000000 14 H 2.323397 1.084347 2.810837 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019403 0.799363 -0.072613 2 1 0 -0.196422 1.657887 0.393954 3 6 0 -2.284104 -0.206277 0.143544 4 1 0 -2.245487 -0.390586 1.227066 5 1 0 -2.829984 0.736517 -0.008888 6 1 0 -2.891866 -1.007601 -0.296001 7 6 0 2.310601 -0.187164 -0.083240 8 1 0 2.467296 -0.976428 -0.832972 9 1 0 2.594844 0.764933 -0.552705 10 1 0 3.013433 -0.372483 0.740804 11 6 0 -0.922537 -0.152449 -0.448839 12 6 0 0.908016 -0.177627 0.402534 13 1 0 -0.729093 -0.720785 -1.354131 14 1 0 0.609597 -0.945892 1.107177 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2602115 2.4954362 2.4116241 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7940424494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.025893 0.000245 -0.001799 Ang= 2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802247223392E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002254172 -0.001567193 -0.003432523 2 1 -0.000101977 -0.000869052 0.002893310 3 6 -0.000357852 0.000519665 0.000651702 4 1 0.000244468 -0.000004925 -0.000070424 5 1 0.000063413 0.000038302 0.000011034 6 1 -0.000153646 -0.000039444 -0.000164508 7 6 0.000316213 -0.000745332 0.000220499 8 1 0.000112888 -0.000103686 -0.000049883 9 1 -0.000260323 -0.000077217 -0.000113805 10 1 0.000124236 0.000112781 -0.000066831 11 6 -0.002608737 -0.001586984 0.000022868 12 6 0.001139845 0.003629160 -0.000744775 13 1 0.000129227 0.000718424 0.000402390 14 1 -0.000901928 -0.000024499 0.000440946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629160 RMS 0.001157829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784501 RMS 0.000796434 Search for a saddle point. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07900 0.00003 0.00079 0.00873 0.01500 Eigenvalues --- 0.02032 0.03398 0.04486 0.04532 0.04601 Eigenvalues --- 0.04669 0.07222 0.09780 0.09793 0.10788 Eigenvalues --- 0.10813 0.11347 0.11569 0.12434 0.12643 Eigenvalues --- 0.13284 0.14087 0.16951 0.25811 0.25890 Eigenvalues --- 0.26017 0.26126 0.26129 0.26785 0.27853 Eigenvalues --- 0.27963 0.28241 0.40733 0.43290 0.50457 Eigenvalues --- 0.67421 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.59442 -0.39329 -0.39220 -0.30137 -0.27023 A1 D8 A2 D2 D7 1 0.22761 -0.18116 0.11341 -0.11331 -0.09033 RFO step: Lambda0=4.651141864D-05 Lambda=-2.66995303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04159660 RMS(Int)= 0.00131771 Iteration 2 RMS(Cart)= 0.00136685 RMS(Int)= 0.00005233 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00005232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89098 0.00278 0.00000 0.01116 0.01116 1.90215 R2 2.62852 -0.00236 0.00000 -0.01041 -0.01041 2.61811 R3 2.65229 0.00200 0.00000 0.00628 0.00628 2.65858 R4 2.07825 -0.00002 0.00000 -0.00004 -0.00004 2.07821 R5 2.07877 0.00000 0.00000 -0.00050 -0.00050 2.07826 R6 2.07414 0.00005 0.00000 0.00071 0.00071 2.07485 R7 2.80780 -0.00004 0.00000 0.00087 0.00087 2.80867 R8 2.07835 -0.00001 0.00000 0.00097 0.00097 2.07932 R9 2.07671 0.00013 0.00000 0.00015 0.00015 2.07686 R10 2.07643 -0.00003 0.00000 -0.00080 -0.00080 2.07563 R11 2.80503 -0.00021 0.00000 0.00014 0.00014 2.80517 R12 2.05275 -0.00045 0.00000 -0.00143 -0.00143 2.05132 R13 2.04912 -0.00034 0.00000 -0.00547 -0.00547 2.04365 A1 2.17383 0.00196 0.00000 0.01245 0.01250 2.18633 A2 2.18453 -0.00010 0.00000 -0.01561 -0.01564 2.16889 A3 1.61480 -0.00214 0.00000 0.00610 0.00611 1.62091 A4 1.87295 -0.00015 0.00000 -0.00089 -0.00089 1.87206 A5 1.86674 -0.00002 0.00000 -0.00055 -0.00055 1.86619 A6 1.94625 0.00043 0.00000 0.00205 0.00205 1.94830 A7 1.87072 0.00006 0.00000 0.00002 0.00003 1.87075 A8 1.94813 0.00010 0.00000 0.00267 0.00267 1.95080 A9 1.95434 -0.00043 0.00000 -0.00341 -0.00341 1.95093 A10 1.86886 -0.00015 0.00000 -0.00358 -0.00358 1.86528 A11 1.87451 0.00011 0.00000 0.00012 0.00012 1.87463 A12 1.94156 -0.00023 0.00000 -0.00322 -0.00322 1.93834 A13 1.87659 0.00001 0.00000 0.00255 0.00255 1.87914 A14 1.95912 0.00044 0.00000 0.00328 0.00327 1.96240 A15 1.93912 -0.00019 0.00000 0.00076 0.00075 1.93987 A16 2.13828 -0.00014 0.00000 0.00102 0.00082 2.13910 A17 2.05199 0.00028 0.00000 0.00743 0.00723 2.05923 A18 2.06747 -0.00005 0.00000 -0.00062 -0.00083 2.06663 A19 2.08510 -0.00165 0.00000 -0.01374 -0.01374 2.07136 A20 2.13997 0.00163 0.00000 0.01045 0.01045 2.15042 A21 2.05800 0.00003 0.00000 0.00329 0.00329 2.06129 D1 -0.32887 0.00016 0.00000 0.00319 0.00311 -0.32576 D2 2.56832 0.00060 0.00000 0.04008 0.04011 2.60842 D3 2.06062 -0.00067 0.00000 -0.00311 -0.00314 2.05749 D4 -1.32537 -0.00023 0.00000 0.03378 0.03386 -1.29151 D5 -1.68144 0.00002 0.00000 0.01036 0.01033 -1.67111 D6 1.47646 -0.00006 0.00000 0.01063 0.01060 1.48706 D7 2.21928 -0.00049 0.00000 -0.00182 -0.00179 2.21749 D8 -0.90602 -0.00057 0.00000 -0.00155 -0.00152 -0.90753 D9 -1.07577 0.00015 0.00000 -0.02589 -0.02592 -1.10169 D10 2.31229 -0.00034 0.00000 -0.06416 -0.06414 2.24815 D11 1.01895 0.00032 0.00000 -0.02379 -0.02382 0.99513 D12 -1.87618 -0.00017 0.00000 -0.06207 -0.06204 -1.93822 D13 3.11638 0.00017 0.00000 -0.02427 -0.02429 3.09209 D14 0.22125 -0.00032 0.00000 -0.06254 -0.06251 0.15874 D15 -1.79539 -0.00003 0.00000 0.10169 0.10169 -1.69371 D16 1.33066 0.00007 0.00000 0.10150 0.10150 1.43217 D17 0.29838 -0.00007 0.00000 0.09711 0.09711 0.39549 D18 -2.85875 0.00002 0.00000 0.09693 0.09692 -2.76182 D19 2.40035 0.00012 0.00000 0.10317 0.10317 2.50352 D20 -0.75678 0.00021 0.00000 0.10298 0.10299 -0.65380 Item Value Threshold Converged? Maximum Force 0.002785 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.156305 0.001800 NO RMS Displacement 0.041617 0.001200 NO Predicted change in Energy=-1.206432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.092645 -0.173764 0.270306 2 1 0 0.202130 -0.643838 1.110143 3 6 0 2.200175 0.551060 -0.479750 4 1 0 2.361691 1.329795 0.279799 5 1 0 2.714888 -0.356269 -0.131446 6 1 0 2.711509 0.883943 -1.392573 7 6 0 -2.357708 0.834605 0.070351 8 1 0 -2.644667 0.982297 -0.981582 9 1 0 -2.716453 -0.162472 0.361890 10 1 0 -2.907261 1.574461 0.667877 11 6 0 0.753064 0.307751 -0.715782 12 6 0 -0.891697 0.983962 0.249343 13 1 0 0.386213 0.325765 -1.737269 14 1 0 -0.489067 1.983328 0.342618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006572 0.000000 3 C 2.518924 2.819171 0.000000 4 H 2.878289 3.041118 1.099741 0.000000 5 H 2.841999 2.817479 1.099770 1.771069 0.000000 6 H 3.427418 3.859363 1.097961 1.765782 1.768779 7 C 2.487428 3.133645 4.599706 4.749927 5.214416 8 H 3.068634 3.888944 4.889815 5.174500 5.589214 9 H 2.625430 3.051184 5.038920 5.293501 5.457143 10 H 3.337127 3.845096 5.333882 5.288887 5.997933 11 C 1.385443 2.131443 1.486284 2.150218 2.152005 12 C 1.406859 2.141767 3.206034 3.271860 3.866352 13 H 2.123486 3.013597 2.218686 2.996523 2.909736 14 H 2.194408 2.822915 3.155899 2.925384 3.995470 6 7 8 9 10 6 H 0.000000 7 C 5.276319 0.000000 8 H 5.372821 1.100328 0.000000 9 H 5.799646 1.099024 1.766512 0.000000 10 H 6.024354 1.098378 1.772097 1.773971 0.000000 11 C 2.150709 3.251535 3.474224 3.663337 4.113034 12 C 3.960933 1.484430 2.141980 2.157941 2.141578 13 H 2.416066 3.324983 3.191916 3.777748 4.265084 14 H 3.803054 2.210320 2.720695 3.092908 2.473991 11 12 13 14 11 C 0.000000 12 C 2.023356 0.000000 13 H 1.085513 2.452123 0.000000 14 H 2.338944 1.081455 2.799921 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019445 0.792441 -0.073792 2 1 0 -0.181742 1.658734 0.397640 3 6 0 -2.285611 -0.200236 0.141350 4 1 0 -2.252561 -0.410922 1.220215 5 1 0 -2.820995 0.751530 0.010971 6 1 0 -2.901179 -0.984395 -0.318748 7 6 0 2.308430 -0.181053 -0.086048 8 1 0 2.438625 -0.901308 -0.907635 9 1 0 2.614530 0.801509 -0.471702 10 1 0 3.011456 -0.460343 0.710309 11 6 0 -0.922612 -0.151464 -0.449322 12 6 0 0.909152 -0.184355 0.409471 13 1 0 -0.721109 -0.748575 -1.333174 14 1 0 0.620710 -0.950660 1.115957 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3260342 2.4953703 2.4136406 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8040697960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007480 -0.000141 0.000561 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.801210258215E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000655856 0.000176746 0.001136095 2 1 0.000102479 -0.000034713 -0.000531586 3 6 0.000073273 -0.000022842 -0.000189301 4 1 -0.000076930 -0.000024181 -0.000028662 5 1 0.000014352 -0.000022668 0.000026145 6 1 0.000055492 -0.000078369 0.000003737 7 6 -0.000117579 0.000226506 -0.000074509 8 1 -0.000013956 -0.000036298 0.000001335 9 1 0.000081868 0.000027583 0.000067872 10 1 -0.000041974 0.000001633 -0.000032219 11 6 0.000807490 0.000545402 -0.000351865 12 6 -0.000490123 -0.000692745 0.000060464 13 1 0.000022700 -0.000059730 -0.000045393 14 1 0.000238764 -0.000006322 -0.000042115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136095 RMS 0.000310729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081123 RMS 0.000209976 Search for a saddle point. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07937 -0.00037 0.00060 0.00883 0.01519 Eigenvalues --- 0.02041 0.03395 0.04486 0.04532 0.04601 Eigenvalues --- 0.04669 0.07292 0.09798 0.09827 0.10792 Eigenvalues --- 0.10821 0.11352 0.11570 0.12437 0.12651 Eigenvalues --- 0.13295 0.14094 0.16998 0.25813 0.25890 Eigenvalues --- 0.26029 0.26126 0.26131 0.26788 0.27856 Eigenvalues --- 0.27964 0.28242 0.40765 0.43292 0.50497 Eigenvalues --- 0.67420 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 -0.59418 -0.39819 -0.38909 -0.29790 -0.27326 A1 D8 A2 D2 D7 1 0.22513 -0.18323 0.11659 -0.11203 -0.09205 RFO step: Lambda0=1.657272244D-06 Lambda=-4.28082277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10320798 RMS(Int)= 0.01029094 Iteration 2 RMS(Cart)= 0.01132880 RMS(Int)= 0.00009021 Iteration 3 RMS(Cart)= 0.00009126 RMS(Int)= 0.00003468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90215 -0.00040 0.00000 -0.00527 -0.00527 1.89688 R2 2.61811 0.00108 0.00000 0.00811 0.00811 2.62622 R3 2.65858 -0.00020 0.00000 -0.00186 -0.00186 2.65672 R4 2.07821 -0.00005 0.00000 0.00137 0.00137 2.07957 R5 2.07826 0.00003 0.00000 -0.00070 -0.00070 2.07756 R6 2.07485 0.00000 0.00000 -0.00022 -0.00022 2.07462 R7 2.80867 0.00001 0.00000 -0.00092 -0.00092 2.80775 R8 2.07932 0.00000 0.00000 0.00077 0.00077 2.08009 R9 2.07686 -0.00003 0.00000 0.00068 0.00068 2.07753 R10 2.07563 0.00000 0.00000 -0.00163 -0.00163 2.07400 R11 2.80517 0.00007 0.00000 -0.00141 -0.00141 2.80376 R12 2.05132 0.00003 0.00000 -0.00106 -0.00106 2.05026 R13 2.04365 0.00008 0.00000 0.00270 0.00270 2.04635 A1 2.18633 -0.00041 0.00000 -0.00350 -0.00362 2.18271 A2 2.16889 0.00020 0.00000 0.01716 0.01716 2.18605 A3 1.62091 0.00037 0.00000 0.00180 0.00174 1.62264 A4 1.87206 0.00003 0.00000 -0.00114 -0.00112 1.87094 A5 1.86619 0.00004 0.00000 0.00320 0.00321 1.86940 A6 1.94830 -0.00011 0.00000 -0.01246 -0.01245 1.93585 A7 1.87075 -0.00005 0.00000 -0.00279 -0.00282 1.86792 A8 1.95080 0.00000 0.00000 0.00940 0.00939 1.96019 A9 1.95093 0.00009 0.00000 0.00371 0.00369 1.95462 A10 1.86528 0.00004 0.00000 -0.00052 -0.00054 1.86475 A11 1.87463 -0.00003 0.00000 0.00038 0.00038 1.87501 A12 1.93834 0.00005 0.00000 -0.00074 -0.00075 1.93760 A13 1.87914 0.00001 0.00000 0.00189 0.00190 1.88104 A14 1.96240 -0.00015 0.00000 -0.00676 -0.00676 1.95564 A15 1.93987 0.00009 0.00000 0.00586 0.00586 1.94573 A16 2.13910 0.00013 0.00000 -0.00226 -0.00226 2.13684 A17 2.05923 -0.00006 0.00000 0.00161 0.00161 2.06084 A18 2.06663 -0.00010 0.00000 0.00032 0.00032 2.06696 A19 2.07136 0.00041 0.00000 0.00635 0.00631 2.07767 A20 2.15042 -0.00043 0.00000 -0.01114 -0.01117 2.13924 A21 2.06129 0.00002 0.00000 0.00455 0.00451 2.06581 D1 -0.32576 -0.00007 0.00000 -0.02514 -0.02510 -0.35087 D2 2.60842 -0.00020 0.00000 -0.02689 -0.02685 2.58157 D3 2.05749 0.00029 0.00000 -0.00077 -0.00081 2.05668 D4 -1.29151 0.00016 0.00000 -0.00252 -0.00255 -1.29407 D5 -1.67111 0.00000 0.00000 -0.01006 -0.00995 -1.68106 D6 1.48706 0.00005 0.00000 0.00667 0.00669 1.49375 D7 2.21749 0.00004 0.00000 -0.02076 -0.02078 2.19670 D8 -0.90753 0.00009 0.00000 -0.00403 -0.00414 -0.91167 D9 -1.10169 -0.00007 0.00000 -0.22253 -0.22252 -1.32421 D10 2.24815 0.00005 0.00000 -0.22092 -0.22091 2.02724 D11 0.99513 -0.00011 0.00000 -0.22613 -0.22615 0.76898 D12 -1.93822 0.00001 0.00000 -0.22451 -0.22454 -2.16276 D13 3.09209 -0.00011 0.00000 -0.22060 -0.22059 2.87150 D14 0.15874 0.00001 0.00000 -0.21899 -0.21898 -0.06024 D15 -1.69371 0.00009 0.00000 0.22060 0.22063 -1.47307 D16 1.43217 0.00003 0.00000 0.20458 0.20454 1.63671 D17 0.39549 0.00007 0.00000 0.21484 0.21488 0.61037 D18 -2.76182 0.00002 0.00000 0.19881 0.19879 -2.56303 D19 2.50352 0.00004 0.00000 0.21673 0.21676 2.72027 D20 -0.65380 -0.00002 0.00000 0.20071 0.20067 -0.45313 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.261398 0.001800 NO RMS Displacement 0.111610 0.001200 NO Predicted change in Energy=-2.252353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.097820 -0.207237 0.214660 2 1 0 0.198513 -0.759958 0.998413 3 6 0 2.197873 0.566301 -0.481876 4 1 0 2.356715 1.436732 0.172447 5 1 0 2.669611 -0.298140 0.006880 6 1 0 2.753946 0.753958 -1.409683 7 6 0 -2.356162 0.834567 0.082318 8 1 0 -2.604814 0.861912 -0.989616 9 1 0 -2.756420 -0.109754 0.478162 10 1 0 -2.897793 1.657191 0.566532 11 6 0 0.749834 0.350282 -0.735086 12 6 0 -0.891936 0.950295 0.292012 13 1 0 0.382452 0.451207 -1.750942 14 1 0 -0.473825 1.933272 0.469706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003785 0.000000 3 C 2.520660 2.819159 0.000000 4 H 2.954515 3.188339 1.100463 0.000000 5 H 2.776709 2.702359 1.099398 1.770620 0.000000 6 H 3.419789 3.823756 1.097843 1.768363 1.766543 7 C 2.490577 3.147714 4.596685 4.752045 5.152389 8 H 2.979661 3.800179 4.838490 5.128117 5.491656 9 H 2.673404 3.070025 5.091536 5.350629 5.449717 10 H 3.382270 3.951739 5.315544 5.273875 5.927269 11 C 1.389734 2.131104 1.485799 2.141508 2.157895 12 C 1.405874 2.147800 3.208313 3.287043 3.784773 13 H 2.127863 3.009936 2.218001 2.927183 2.980362 14 H 2.188197 2.825785 3.148347 2.889096 3.882603 6 7 8 9 10 6 H 0.000000 7 C 5.324074 0.000000 8 H 5.376283 1.100735 0.000000 9 H 5.888471 1.099382 1.766774 0.000000 10 H 6.055031 1.097515 1.771977 1.774793 0.000000 11 C 2.152789 3.248059 3.402971 3.738638 4.087469 12 C 4.028246 1.483685 2.141106 2.152825 2.144418 13 H 2.414973 3.317803 3.109993 3.890514 4.193459 14 H 3.916809 2.213688 2.796166 3.063375 2.441560 11 12 13 14 11 C 0.000000 12 C 2.027400 0.000000 13 H 1.084952 2.459028 0.000000 14 H 2.335535 1.082883 2.803749 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019284 0.796607 -0.077322 2 1 0 -0.191376 1.672012 0.366380 3 6 0 -2.284412 -0.203038 0.140444 4 1 0 -2.259003 -0.622435 1.157538 5 1 0 -2.742383 0.793917 0.211289 6 1 0 -2.966368 -0.828800 -0.449993 7 6 0 2.306619 -0.188777 -0.087037 8 1 0 2.378287 -0.755890 -1.027708 9 1 0 2.683653 0.822697 -0.295380 10 1 0 2.988597 -0.658849 0.633017 11 6 0 -0.921106 -0.156936 -0.448512 12 6 0 0.911695 -0.170161 0.418100 13 1 0 -0.717277 -0.760252 -1.326910 14 1 0 0.614098 -0.925182 1.135050 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2042717 2.4973805 2.4149473 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7934685413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.022845 -0.000244 0.001730 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.801260427944E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001213057 0.001066727 -0.003672001 2 1 -0.000287753 0.000085635 0.000921415 3 6 0.000001139 -0.000000042 0.000162287 4 1 0.000318688 0.000068061 -0.000016189 5 1 -0.000207278 0.000017956 0.000025774 6 1 -0.000118021 0.000123543 -0.000052525 7 6 0.000115884 -0.000543832 0.000641408 8 1 0.000000780 -0.000015919 0.000021121 9 1 -0.000141238 -0.000028011 -0.000095076 10 1 0.000016865 0.000015112 0.000022338 11 6 -0.001379149 -0.001614971 0.002451493 12 6 0.001406142 0.000685065 -0.000689995 13 1 -0.000376402 0.000240797 0.000263400 14 1 -0.000562714 -0.000100120 0.000016552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672001 RMS 0.000873302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003478264 RMS 0.000563010 Search for a saddle point. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07951 -0.00022 0.00019 0.00885 0.01544 Eigenvalues --- 0.01994 0.03438 0.04486 0.04532 0.04602 Eigenvalues --- 0.04669 0.07330 0.09802 0.09827 0.10792 Eigenvalues --- 0.10821 0.11347 0.11566 0.12439 0.12649 Eigenvalues --- 0.13299 0.14102 0.17002 0.25813 0.25890 Eigenvalues --- 0.26030 0.26126 0.26131 0.26788 0.27856 Eigenvalues --- 0.27963 0.28242 0.40769 0.43292 0.50502 Eigenvalues --- 0.67426 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 0.59115 0.39806 0.39422 0.30860 0.27391 A1 D8 A2 D2 R2 1 -0.22669 0.17896 -0.11447 0.10553 -0.09013 RFO step: Lambda0=4.464094181D-06 Lambda=-2.33573393D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12306019 RMS(Int)= 0.02228301 Iteration 2 RMS(Cart)= 0.02578993 RMS(Int)= 0.00053012 Iteration 3 RMS(Cart)= 0.00057341 RMS(Int)= 0.00005504 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89688 0.00059 0.00000 0.00942 0.00942 1.90630 R2 2.62622 -0.00348 0.00000 -0.01232 -0.01232 2.61390 R3 2.65672 -0.00047 0.00000 0.00474 0.00474 2.66146 R4 2.07957 0.00009 0.00000 -0.00078 -0.00078 2.07879 R5 2.07756 -0.00009 0.00000 0.00001 0.00001 2.07757 R6 2.07462 0.00001 0.00000 0.00033 0.00033 2.07496 R7 2.80775 0.00005 0.00000 0.00121 0.00121 2.80896 R8 2.08009 -0.00002 0.00000 0.00123 0.00123 2.08132 R9 2.07753 0.00004 0.00000 0.00049 0.00049 2.07802 R10 2.07400 0.00001 0.00000 -0.00170 -0.00170 2.07230 R11 2.80376 -0.00003 0.00000 0.00177 0.00177 2.80553 R12 2.05026 -0.00010 0.00000 0.00085 0.00085 2.05111 R13 2.04635 -0.00031 0.00000 -0.00631 -0.00631 2.04004 A1 2.18271 0.00019 0.00000 0.00878 0.00858 2.19129 A2 2.18605 -0.00044 0.00000 -0.02057 -0.02054 2.16551 A3 1.62264 0.00001 0.00000 -0.00539 -0.00547 1.61718 A4 1.87094 -0.00007 0.00000 0.00051 0.00052 1.87146 A5 1.86940 -0.00017 0.00000 -0.00352 -0.00351 1.86589 A6 1.93585 0.00051 0.00000 0.00988 0.00989 1.94574 A7 1.86792 0.00022 0.00000 0.00335 0.00333 1.87125 A8 1.96019 -0.00028 0.00000 -0.00564 -0.00564 1.95455 A9 1.95462 -0.00021 0.00000 -0.00454 -0.00455 1.95007 A10 1.86475 -0.00011 0.00000 -0.00594 -0.00594 1.85881 A11 1.87501 0.00002 0.00000 0.00016 0.00016 1.87517 A12 1.93760 -0.00004 0.00000 -0.00157 -0.00157 1.93603 A13 1.88104 -0.00004 0.00000 0.00362 0.00361 1.88465 A14 1.95564 0.00023 0.00000 0.00113 0.00112 1.95676 A15 1.94573 -0.00007 0.00000 0.00237 0.00236 1.94810 A16 2.13684 0.00027 0.00000 0.00282 0.00281 2.13966 A17 2.06084 -0.00045 0.00000 -0.00141 -0.00142 2.05942 A18 2.06696 0.00021 0.00000 -0.00045 -0.00045 2.06651 A19 2.07767 -0.00104 0.00000 -0.02094 -0.02102 2.05666 A20 2.13924 0.00100 0.00000 0.01831 0.01823 2.15748 A21 2.06581 0.00005 0.00000 0.00329 0.00321 2.06901 D1 -0.35087 0.00037 0.00000 0.02802 0.02809 -0.32278 D2 2.58157 0.00053 0.00000 0.03328 0.03335 2.61493 D3 2.05668 -0.00011 0.00000 -0.00111 -0.00118 2.05550 D4 -1.29407 0.00005 0.00000 0.00416 0.00409 -1.28998 D5 -1.68106 0.00045 0.00000 0.01578 0.01596 -1.66510 D6 1.49375 0.00011 0.00000 -0.00761 -0.00756 1.48618 D7 2.19670 0.00052 0.00000 0.02628 0.02624 2.22294 D8 -0.91167 0.00018 0.00000 0.00289 0.00271 -0.90896 D9 -1.32421 0.00001 0.00000 0.17253 0.17253 -1.15168 D10 2.02724 -0.00007 0.00000 0.16735 0.16735 2.19459 D11 0.76898 0.00008 0.00000 0.17622 0.17621 0.94519 D12 -2.16276 0.00000 0.00000 0.17104 0.17103 -1.99173 D13 2.87150 0.00002 0.00000 0.17330 0.17331 3.04482 D14 -0.06024 -0.00006 0.00000 0.16813 0.16814 0.10790 D15 -1.47307 -0.00021 0.00000 0.24536 0.24540 -1.22767 D16 1.63671 0.00014 0.00000 0.26807 0.26802 1.90473 D17 0.61037 -0.00022 0.00000 0.23751 0.23755 0.84792 D18 -2.56303 0.00013 0.00000 0.26022 0.26018 -2.30286 D19 2.72027 -0.00016 0.00000 0.24463 0.24469 2.96496 D20 -0.45313 0.00019 0.00000 0.26735 0.26731 -0.18582 Item Value Threshold Converged? Maximum Force 0.003478 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.477347 0.001800 NO RMS Displacement 0.140592 0.001200 NO Predicted change in Energy=-1.468216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.104331 -0.207272 0.186861 2 1 0 0.177266 -0.765234 0.978692 3 6 0 2.198802 0.563976 -0.475421 4 1 0 2.364045 1.296780 0.328198 5 1 0 2.695138 -0.369035 -0.172385 6 1 0 2.725658 0.938949 -1.362813 7 6 0 -2.352231 0.830721 0.087155 8 1 0 -2.590949 0.609310 -0.965005 9 1 0 -2.778385 0.010856 0.683329 10 1 0 -2.878791 1.754220 0.356313 11 6 0 0.749865 0.363178 -0.739540 12 6 0 -0.886207 0.960244 0.282347 13 1 0 0.386922 0.494648 -1.753978 14 1 0 -0.476629 1.939286 0.480174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008769 0.000000 3 C 2.517511 2.822738 0.000000 4 H 2.893965 3.075231 1.100050 0.000000 5 H 2.827058 2.796718 1.099404 1.770633 0.000000 6 H 3.424055 3.857614 1.098020 1.765877 1.768861 7 C 2.477988 3.120940 4.593424 4.745374 5.194489 8 H 2.859523 3.651075 4.814921 5.166910 5.433979 9 H 2.728484 3.070087 5.140140 5.312656 5.553019 10 H 3.402027 4.009300 5.281137 5.262829 5.988023 11 C 1.383215 2.133894 1.486437 2.148779 2.154504 12 C 1.408382 2.143162 3.201331 3.267950 3.847051 13 H 2.121527 3.016413 2.218654 2.981256 2.928352 14 H 2.198261 2.826752 3.156353 2.916391 3.976717 6 7 8 9 10 6 H 0.000000 7 C 5.281958 0.000000 8 H 5.341651 1.101385 0.000000 9 H 5.944960 1.099641 1.763600 0.000000 10 H 5.918607 1.096614 1.771878 1.776609 0.000000 11 C 2.150288 3.244229 3.357448 3.820634 4.037702 12 C 3.968952 1.484622 2.141305 2.154637 2.146219 13 H 2.412488 3.317481 3.082750 4.024139 4.087142 14 H 3.827782 2.213880 2.885780 3.009685 2.412462 11 12 13 14 11 C 0.000000 12 C 2.019276 0.000000 13 H 1.085401 2.446274 0.000000 14 H 2.340108 1.079544 2.797165 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.022903 0.789914 -0.068107 2 1 0 -0.171868 1.655661 0.411644 3 6 0 -2.283868 -0.197051 0.138221 4 1 0 -2.253220 -0.464708 1.204771 5 1 0 -2.801183 0.769873 0.059919 6 1 0 -2.914846 -0.944514 -0.360592 7 6 0 2.304004 -0.177895 -0.086750 8 1 0 2.348259 -0.478588 -1.145369 9 1 0 2.750865 0.825137 -0.028008 10 1 0 2.943587 -0.867049 0.477663 11 6 0 -0.919679 -0.147613 -0.450032 12 6 0 0.905747 -0.196875 0.411867 13 1 0 -0.717327 -0.742132 -1.335299 14 1 0 0.618191 -0.966470 1.112189 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3456698 2.5030563 2.4212715 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8622873638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016502 0.000251 0.000538 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802216821632E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001821302 -0.000650009 0.004188720 2 1 0.000267170 0.000656185 -0.001605332 3 6 0.000150489 0.000337785 -0.000350750 4 1 -0.000063335 -0.000059166 -0.000018616 5 1 -0.000100016 -0.000113331 -0.000007579 6 1 0.000159224 -0.000117321 0.000033397 7 6 -0.000343104 0.000670199 -0.000886123 8 1 -0.000221648 0.000185292 0.000089925 9 1 0.000435693 0.000131987 0.000142271 10 1 -0.000218905 -0.000054342 0.000167390 11 6 0.002119583 0.001254374 -0.001470375 12 6 -0.001214977 -0.002158492 -0.000060460 13 1 0.000139746 -0.000200807 -0.000401052 14 1 0.000711381 0.000117646 0.000178583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004188720 RMS 0.000995040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003423371 RMS 0.000652848 Search for a saddle point. Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07956 0.00009 0.00023 0.00887 0.01547 Eigenvalues --- 0.01995 0.03425 0.04487 0.04532 0.04601 Eigenvalues --- 0.04669 0.07309 0.09797 0.09833 0.10790 Eigenvalues --- 0.10822 0.11347 0.11566 0.12438 0.12652 Eigenvalues --- 0.13300 0.14111 0.17024 0.25814 0.25890 Eigenvalues --- 0.26036 0.26126 0.26133 0.26789 0.27858 Eigenvalues --- 0.27964 0.28242 0.40786 0.43293 0.50525 Eigenvalues --- 0.67428 Eigenvectors required to have negative eigenvalues: A3 D4 D6 D5 D3 1 0.59409 0.39746 0.39391 0.30350 0.27734 A1 D8 A2 D2 D7 1 -0.22056 0.18316 -0.11437 0.10267 0.09274 RFO step: Lambda0=4.777655211D-07 Lambda=-1.99675469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08936198 RMS(Int)= 0.00631185 Iteration 2 RMS(Cart)= 0.00656633 RMS(Int)= 0.00002418 Iteration 3 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90630 -0.00155 0.00000 -0.00564 -0.00564 1.90066 R2 2.61390 0.00342 0.00000 0.00644 0.00644 2.62034 R3 2.66146 -0.00047 0.00000 -0.00306 -0.00306 2.65840 R4 2.07879 -0.00006 0.00000 0.00015 0.00015 2.07894 R5 2.07757 0.00005 0.00000 0.00025 0.00025 2.07782 R6 2.07496 0.00001 0.00000 -0.00017 -0.00017 2.07478 R7 2.80896 0.00009 0.00000 -0.00065 -0.00065 2.80831 R8 2.08132 -0.00008 0.00000 -0.00126 -0.00126 2.08006 R9 2.07802 -0.00019 0.00000 -0.00039 -0.00039 2.07763 R10 2.07230 0.00010 0.00000 0.00143 0.00143 2.07373 R11 2.80553 0.00033 0.00000 -0.00058 -0.00058 2.80495 R12 2.05111 0.00030 0.00000 0.00027 0.00027 2.05138 R13 2.04004 0.00041 0.00000 0.00360 0.00360 2.04364 A1 2.19129 -0.00078 0.00000 -0.00607 -0.00609 2.18520 A2 2.16551 0.00023 0.00000 0.00923 0.00924 2.17475 A3 1.61718 0.00077 0.00000 0.00157 0.00157 1.61874 A4 1.87146 0.00009 0.00000 -0.00018 -0.00018 1.87128 A5 1.86589 0.00001 0.00000 0.00133 0.00133 1.86722 A6 1.94574 -0.00006 0.00000 -0.00281 -0.00281 1.94293 A7 1.87125 -0.00005 0.00000 -0.00108 -0.00108 1.87017 A8 1.95455 -0.00028 0.00000 0.00026 0.00026 1.95481 A9 1.95007 0.00029 0.00000 0.00250 0.00250 1.95257 A10 1.85881 0.00019 0.00000 0.00415 0.00415 1.86295 A11 1.87517 -0.00020 0.00000 -0.00033 -0.00033 1.87484 A12 1.93603 0.00048 0.00000 0.00261 0.00261 1.93864 A13 1.88465 0.00002 0.00000 -0.00300 -0.00301 1.88164 A14 1.95676 -0.00076 0.00000 -0.00126 -0.00127 1.95549 A15 1.94810 0.00027 0.00000 -0.00199 -0.00199 1.94611 A16 2.13966 0.00017 0.00000 0.00004 0.00003 2.13969 A17 2.05942 0.00007 0.00000 -0.00085 -0.00086 2.05856 A18 2.06651 -0.00028 0.00000 -0.00005 -0.00006 2.06645 A19 2.05666 0.00167 0.00000 0.01252 0.01252 2.06917 A20 2.15748 -0.00146 0.00000 -0.00944 -0.00944 2.14804 A21 2.06901 -0.00021 0.00000 -0.00310 -0.00310 2.06591 D1 -0.32278 -0.00021 0.00000 -0.00841 -0.00840 -0.33118 D2 2.61493 -0.00044 0.00000 -0.01340 -0.01339 2.60154 D3 2.05550 0.00033 0.00000 0.00195 0.00193 2.05744 D4 -1.28998 0.00010 0.00000 -0.00304 -0.00305 -1.29303 D5 -1.66510 -0.00025 0.00000 -0.00727 -0.00725 -1.67235 D6 1.48618 -0.00026 0.00000 -0.00484 -0.00483 1.48135 D7 2.22294 -0.00011 0.00000 -0.00750 -0.00752 2.21542 D8 -0.90896 -0.00012 0.00000 -0.00507 -0.00509 -0.91405 D9 -1.15168 -0.00003 0.00000 -0.07664 -0.07664 -1.22832 D10 2.19459 0.00016 0.00000 -0.07154 -0.07154 2.12305 D11 0.94519 -0.00014 0.00000 -0.07864 -0.07864 0.86655 D12 -1.99173 0.00005 0.00000 -0.07355 -0.07355 -2.06527 D13 3.04482 -0.00020 0.00000 -0.07810 -0.07810 2.96671 D14 0.10790 -0.00001 0.00000 -0.07301 -0.07301 0.03489 D15 -1.22767 -0.00002 0.00000 -0.18574 -0.18574 -1.41341 D16 1.90473 -0.00002 0.00000 -0.18808 -0.18809 1.71665 D17 0.84792 0.00005 0.00000 -0.17956 -0.17955 0.66837 D18 -2.30286 0.00005 0.00000 -0.18190 -0.18191 -2.48476 D19 2.96496 -0.00027 0.00000 -0.18575 -0.18575 2.77921 D20 -0.18582 -0.00028 0.00000 -0.18810 -0.18810 -0.37392 Item Value Threshold Converged? Maximum Force 0.003423 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.325762 0.001800 NO RMS Displacement 0.089457 0.001200 NO Predicted change in Energy=-1.235700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.100182 -0.203737 0.210117 2 1 0 0.190586 -0.744313 1.006886 3 6 0 2.199323 0.563964 -0.478547 4 1 0 2.361514 1.371833 0.250373 5 1 0 2.684898 -0.337744 -0.078400 6 1 0 2.739078 0.843765 -1.392778 7 6 0 -2.355647 0.833032 0.082175 8 1 0 -2.608850 0.781696 -0.987794 9 1 0 -2.757499 -0.078791 0.546778 10 1 0 -2.893134 1.690666 0.506190 11 6 0 0.751173 0.349568 -0.734223 12 6 0 -0.889716 0.958572 0.278348 13 1 0 0.386154 0.449720 -1.751639 14 1 0 -0.477525 1.942395 0.456440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005787 0.000000 3 C 2.520187 2.820128 0.000000 4 H 2.923010 3.124630 1.100128 0.000000 5 H 2.803189 2.750407 1.099536 1.770685 0.000000 6 H 3.424607 3.843852 1.097927 1.766736 1.768188 7 C 2.485635 3.134710 4.597233 4.750810 5.177219 8 H 2.949490 3.760890 4.839966 5.156146 5.486704 9 H 2.681471 3.057094 5.102402 5.328832 5.484304 10 H 3.387773 3.960952 5.307757 5.270524 5.964113 11 C 1.386625 2.131266 1.486093 2.146544 2.154483 12 C 1.406763 2.144210 3.204803 3.277508 3.819106 13 H 2.124151 3.012212 2.218422 2.959796 2.950263 14 H 2.192930 2.822722 3.152743 2.903127 3.935227 6 7 8 9 10 6 H 0.000000 7 C 5.303944 0.000000 8 H 5.363600 1.100718 0.000000 9 H 5.901300 1.099437 1.765628 0.000000 10 H 6.003761 1.097369 1.771731 1.775112 0.000000 11 C 2.151672 3.248472 3.397174 3.759685 4.076536 12 C 3.996747 1.484317 2.142387 2.153321 2.145124 13 H 2.412531 3.320734 3.108653 3.929961 4.170308 14 H 3.869513 2.213165 2.824107 3.048218 2.429199 11 12 13 14 11 C 0.000000 12 C 2.022054 0.000000 13 H 1.085544 2.451045 0.000000 14 H 2.337622 1.081446 2.801720 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021097 0.793684 -0.072579 2 1 0 -0.182098 1.661325 0.393812 3 6 0 -2.284895 -0.200621 0.139789 4 1 0 -2.256620 -0.536520 1.187002 5 1 0 -2.774973 0.783571 0.126816 6 1 0 -2.939602 -0.895531 -0.402338 7 6 0 2.306749 -0.183041 -0.086148 8 1 0 2.377777 -0.673540 -1.068974 9 1 0 2.698600 0.836458 -0.211990 10 1 0 2.977670 -0.718490 0.597501 11 6 0 -0.921253 -0.151359 -0.448876 12 6 0 0.908333 -0.184829 0.411472 13 1 0 -0.718749 -0.747682 -1.333069 14 1 0 0.616706 -0.946278 1.121876 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2962486 2.4983732 2.4160542 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8196963201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.012171 -0.000040 -0.000542 Ang= 1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800973261810E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000058788 0.000021103 0.000155928 2 1 -0.000006359 0.000076639 -0.000085018 3 6 -0.000000087 -0.000014239 -0.000016726 4 1 0.000015497 0.000015832 -0.000002707 5 1 -0.000024779 -0.000004745 0.000016853 6 1 -0.000000610 -0.000016666 0.000010741 7 6 0.000021160 0.000040419 0.000036545 8 1 0.000008671 0.000027949 -0.000014689 9 1 0.000022823 -0.000031680 -0.000043287 10 1 -0.000000705 -0.000029559 0.000017121 11 6 0.000012295 0.000060141 -0.000035895 12 6 -0.000040842 -0.000144033 0.000014270 13 1 0.000000752 -0.000008248 -0.000014636 14 1 0.000050972 0.000007088 -0.000038499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155928 RMS 0.000044932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143485 RMS 0.000036572 Search for a saddle point. Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07956 0.00003 0.00025 0.00888 0.01550 Eigenvalues --- 0.01990 0.03441 0.04487 0.04533 0.04602 Eigenvalues --- 0.04669 0.07323 0.09799 0.09828 0.10790 Eigenvalues --- 0.10821 0.11347 0.11566 0.12438 0.12653 Eigenvalues --- 0.13301 0.14116 0.17026 0.25814 0.25890 Eigenvalues --- 0.26037 0.26126 0.26134 0.26789 0.27859 Eigenvalues --- 0.27964 0.28242 0.40788 0.43293 0.50528 Eigenvalues --- 0.67435 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 0.59316 0.39665 0.39536 0.30668 0.27588 A1 D8 A2 D2 D7 1 -0.22246 0.18113 -0.11314 0.10295 0.09115 RFO step: Lambda0=1.860289767D-08 Lambda=-5.41941260D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11494717 RMS(Int)= 0.01635180 Iteration 2 RMS(Cart)= 0.01935519 RMS(Int)= 0.00030330 Iteration 3 RMS(Cart)= 0.00033345 RMS(Int)= 0.00000788 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90066 -0.00011 0.00000 0.00121 0.00121 1.90188 R2 2.62034 0.00004 0.00000 -0.00134 -0.00134 2.61900 R3 2.65840 -0.00014 0.00000 0.00051 0.00051 2.65890 R4 2.07894 0.00001 0.00000 0.00149 0.00149 2.08043 R5 2.07782 0.00000 0.00000 -0.00118 -0.00118 2.07664 R6 2.07478 -0.00001 0.00000 0.00000 0.00000 2.07478 R7 2.80831 -0.00001 0.00000 -0.00018 -0.00018 2.80813 R8 2.08006 0.00001 0.00000 0.00027 0.00027 2.08033 R9 2.07763 0.00000 0.00000 -0.00029 -0.00029 2.07734 R10 2.07373 -0.00002 0.00000 0.00036 0.00036 2.07409 R11 2.80495 -0.00005 0.00000 0.00023 0.00023 2.80518 R12 2.05138 0.00001 0.00000 0.00038 0.00038 2.05176 R13 2.04364 0.00002 0.00000 -0.00047 -0.00047 2.04317 A1 2.18520 -0.00003 0.00000 -0.00112 -0.00115 2.18405 A2 2.17475 -0.00002 0.00000 -0.00238 -0.00240 2.17234 A3 1.61874 0.00007 0.00000 -0.00534 -0.00536 1.61338 A4 1.87128 0.00000 0.00000 -0.00182 -0.00181 1.86947 A5 1.86722 -0.00001 0.00000 0.00034 0.00033 1.86755 A6 1.94293 0.00002 0.00000 -0.00726 -0.00726 1.93567 A7 1.87017 0.00001 0.00000 0.00053 0.00052 1.87069 A8 1.95481 -0.00004 0.00000 0.00692 0.00691 1.96172 A9 1.95257 0.00001 0.00000 0.00117 0.00116 1.95373 A10 1.86295 0.00000 0.00000 -0.00062 -0.00062 1.86233 A11 1.87484 0.00000 0.00000 0.00039 0.00038 1.87522 A12 1.93864 -0.00002 0.00000 -0.00232 -0.00232 1.93632 A13 1.88164 0.00001 0.00000 0.00031 0.00031 1.88195 A14 1.95549 -0.00002 0.00000 0.00468 0.00468 1.96017 A15 1.94611 0.00002 0.00000 -0.00245 -0.00245 1.94365 A16 2.13969 -0.00006 0.00000 0.00155 0.00155 2.14123 A17 2.05856 0.00003 0.00000 -0.00127 -0.00127 2.05729 A18 2.06645 0.00002 0.00000 -0.00024 -0.00024 2.06621 A19 2.06917 -0.00001 0.00000 -0.00244 -0.00244 2.06673 A20 2.14804 -0.00004 0.00000 0.00375 0.00375 2.15178 A21 2.06591 0.00005 0.00000 -0.00127 -0.00127 2.06464 D1 -0.33118 0.00001 0.00000 0.00714 0.00714 -0.32404 D2 2.60154 -0.00002 0.00000 0.00730 0.00730 2.60884 D3 2.05744 0.00003 0.00000 -0.00307 -0.00307 2.05437 D4 -1.29303 0.00000 0.00000 -0.00291 -0.00291 -1.29594 D5 -1.67235 -0.00002 0.00000 -0.00929 -0.00928 -1.68163 D6 1.48135 -0.00001 0.00000 -0.01333 -0.01332 1.46803 D7 2.21542 -0.00003 0.00000 0.00000 -0.00001 2.21542 D8 -0.91405 -0.00002 0.00000 -0.00404 -0.00405 -0.91810 D9 -1.22832 -0.00002 0.00000 -0.23639 -0.23638 -1.46470 D10 2.12305 0.00001 0.00000 -0.23643 -0.23643 1.88662 D11 0.86655 -0.00003 0.00000 -0.23901 -0.23902 0.62752 D12 -2.06527 0.00000 0.00000 -0.23906 -0.23907 -2.30434 D13 2.96671 -0.00004 0.00000 -0.23265 -0.23265 2.73407 D14 0.03489 -0.00001 0.00000 -0.23269 -0.23269 -0.19780 D15 -1.41341 -0.00002 0.00000 -0.15982 -0.15981 -1.57322 D16 1.71665 -0.00003 0.00000 -0.15593 -0.15593 1.56071 D17 0.66837 -0.00005 0.00000 -0.15905 -0.15905 0.50932 D18 -2.48476 -0.00005 0.00000 -0.15517 -0.15517 -2.63994 D19 2.77921 -0.00003 0.00000 -0.15710 -0.15710 2.62211 D20 -0.37392 -0.00003 0.00000 -0.15322 -0.15323 -0.52714 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.405447 0.001800 NO RMS Displacement 0.127755 0.001200 NO Predicted change in Energy=-4.017239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101792 -0.215076 0.198966 2 1 0 0.191565 -0.763068 0.990514 3 6 0 2.196236 0.566663 -0.480107 4 1 0 2.364263 1.507595 0.066181 5 1 0 2.638041 -0.239856 0.121509 6 1 0 2.772990 0.629212 -1.412249 7 6 0 -2.352104 0.830959 0.085052 8 1 0 -2.617046 0.958675 -0.975792 9 1 0 -2.736000 -0.152822 0.390368 10 1 0 -2.896211 1.595455 0.654377 11 6 0 0.748091 0.353677 -0.736441 12 6 0 -0.885872 0.950151 0.283820 13 1 0 0.381215 0.468915 -1.751806 14 1 0 -0.473201 1.930144 0.479534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.006430 0.000000 3 C 2.520553 2.819506 0.000000 4 H 3.011088 3.275808 1.100916 0.000000 5 H 2.741040 2.648426 1.098911 1.769633 0.000000 6 H 3.401942 3.791499 1.097928 1.767588 1.768022 7 C 2.484164 3.135448 4.590931 4.764693 5.103873 8 H 3.014009 3.836542 4.854592 5.118638 5.500590 9 H 2.641886 3.050117 5.059875 5.373524 5.381466 10 H 3.360684 3.899997 5.317751 5.293984 5.854934 11 C 1.385917 2.130543 1.486000 2.141901 2.158766 12 C 1.407031 2.143690 3.198443 3.304767 3.722959 13 H 2.122887 3.012319 2.218350 2.883818 3.017437 14 H 2.195139 2.820711 3.147362 2.898380 3.810106 6 7 8 9 10 6 H 0.000000 7 C 5.343145 0.000000 8 H 5.417705 1.100861 0.000000 9 H 5.848929 1.099281 1.765211 0.000000 10 H 6.111007 1.097560 1.772250 1.775343 0.000000 11 C 2.152406 3.242507 3.427457 3.696637 4.093570 12 C 4.045605 1.484436 2.140948 2.156588 2.143640 13 H 2.421071 3.313027 3.135543 3.833079 4.219043 14 H 3.976056 2.212261 2.767273 3.076842 2.452256 11 12 13 14 11 C 0.000000 12 C 2.016568 0.000000 13 H 1.085746 2.445581 0.000000 14 H 2.335679 1.081198 2.800731 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021794 0.797944 -0.072137 2 1 0 -0.183431 1.661786 0.401743 3 6 0 -2.281967 -0.202769 0.138690 4 1 0 -2.278313 -0.761528 1.087263 5 1 0 -2.685999 0.796344 0.353487 6 1 0 -2.995990 -0.705122 -0.527087 7 6 0 2.303416 -0.184436 -0.086206 8 1 0 2.401175 -0.810394 -0.986492 9 1 0 2.647561 0.822364 -0.362499 10 1 0 2.995900 -0.581285 0.667196 11 6 0 -0.918461 -0.147706 -0.449540 12 6 0 0.904797 -0.185125 0.411202 13 1 0 -0.714128 -0.741283 -1.335406 14 1 0 0.613966 -0.946274 1.121877 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2283907 2.5056008 2.4218185 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8571773007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006155 -0.000023 0.000465 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800905825206E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000447067 -0.001136326 0.001503683 2 1 0.000043812 0.000133997 -0.000213919 3 6 -0.000008780 0.000369437 0.000197334 4 1 0.000076690 -0.000038115 -0.000022186 5 1 0.000025380 -0.000015248 -0.000074901 6 1 -0.000002921 0.000000187 -0.000084390 7 6 -0.000084108 0.000280131 -0.000694005 8 1 -0.000113547 0.000045038 0.000087019 9 1 0.000116049 0.000078388 0.000151497 10 1 -0.000059941 0.000011889 0.000075933 11 6 0.000340412 0.000406242 -0.001047649 12 6 -0.000222257 -0.000078600 0.000089884 13 1 0.000220352 -0.000103125 -0.000246580 14 1 0.000115926 0.000046105 0.000278279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503683 RMS 0.000387656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516294 RMS 0.000288195 Search for a saddle point. Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07961 0.00013 0.00026 0.00889 0.01553 Eigenvalues --- 0.01999 0.03441 0.04486 0.04533 0.04601 Eigenvalues --- 0.04669 0.07314 0.09793 0.09828 0.10789 Eigenvalues --- 0.10821 0.11345 0.11565 0.12436 0.12653 Eigenvalues --- 0.13301 0.14120 0.17035 0.25814 0.25890 Eigenvalues --- 0.26040 0.26126 0.26135 0.26790 0.27860 Eigenvalues --- 0.27964 0.28242 0.40797 0.43294 0.50544 Eigenvalues --- 0.67448 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 0.59475 0.39655 0.39542 0.30528 0.27564 A1 D8 A2 D2 D7 1 -0.22092 0.18224 -0.11143 0.10221 0.09098 RFO step: Lambda0=1.158636787D-05 Lambda=-3.22158569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04814946 RMS(Int)= 0.00196921 Iteration 2 RMS(Cart)= 0.00204637 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90188 -0.00023 0.00000 -0.00153 -0.00153 1.90035 R2 2.61900 0.00152 0.00000 0.00139 0.00139 2.62039 R3 2.65890 0.00045 0.00000 -0.00074 -0.00074 2.65816 R4 2.08043 -0.00003 0.00000 -0.00086 -0.00086 2.07957 R5 2.07664 -0.00002 0.00000 0.00056 0.00056 2.07720 R6 2.07478 0.00007 0.00000 0.00018 0.00018 2.07496 R7 2.80813 0.00014 0.00000 0.00006 0.00006 2.80820 R8 2.08033 -0.00005 0.00000 -0.00051 -0.00051 2.07982 R9 2.07734 -0.00007 0.00000 -0.00003 -0.00003 2.07731 R10 2.07409 0.00008 0.00000 0.00041 0.00041 2.07449 R11 2.80518 0.00016 0.00000 -0.00040 -0.00040 2.80478 R12 2.05176 0.00015 0.00000 -0.00016 -0.00016 2.05160 R13 2.04317 0.00014 0.00000 0.00097 0.00097 2.04413 A1 2.18405 0.00033 0.00000 0.00012 0.00010 2.18415 A2 2.17234 0.00007 0.00000 0.00171 0.00169 2.17404 A3 1.61338 -0.00050 0.00000 0.00577 0.00576 1.61914 A4 1.86947 -0.00002 0.00000 0.00108 0.00108 1.87055 A5 1.86755 -0.00002 0.00000 -0.00029 -0.00029 1.86726 A6 1.93567 0.00015 0.00000 0.00425 0.00425 1.93993 A7 1.87069 -0.00001 0.00000 -0.00043 -0.00044 1.87025 A8 1.96172 0.00002 0.00000 -0.00359 -0.00359 1.95813 A9 1.95373 -0.00011 0.00000 -0.00094 -0.00094 1.95279 A10 1.86233 0.00007 0.00000 0.00170 0.00170 1.86403 A11 1.87522 -0.00008 0.00000 -0.00036 -0.00036 1.87486 A12 1.93632 0.00026 0.00000 0.00181 0.00181 1.93813 A13 1.88195 -0.00002 0.00000 -0.00127 -0.00127 1.88069 A14 1.96017 -0.00023 0.00000 -0.00191 -0.00191 1.95826 A15 1.94365 -0.00001 0.00000 0.00008 0.00008 1.94373 A16 2.14123 0.00020 0.00000 -0.00046 -0.00046 2.14077 A17 2.05729 0.00013 0.00000 0.00133 0.00133 2.05863 A18 2.06621 -0.00032 0.00000 -0.00032 -0.00032 2.06590 A19 2.06673 0.00064 0.00000 0.00458 0.00458 2.07131 A20 2.15178 -0.00042 0.00000 -0.00416 -0.00417 2.14762 A21 2.06464 -0.00022 0.00000 -0.00047 -0.00047 2.06417 D1 -0.32404 -0.00012 0.00000 -0.00796 -0.00796 -0.33200 D2 2.60884 -0.00011 0.00000 -0.00485 -0.00485 2.60399 D3 2.05437 -0.00029 0.00000 0.00077 0.00077 2.05513 D4 -1.29594 -0.00028 0.00000 0.00388 0.00388 -1.29206 D5 -1.68163 -0.00027 0.00000 0.00446 0.00447 -1.67716 D6 1.46803 -0.00023 0.00000 0.01077 0.01077 1.47880 D7 2.21542 -0.00027 0.00000 -0.00310 -0.00310 2.21231 D8 -0.91810 -0.00023 0.00000 0.00321 0.00319 -0.91491 D9 -1.46470 0.00002 0.00000 0.11423 0.11423 -1.35047 D10 1.88662 -0.00004 0.00000 0.11092 0.11092 1.99754 D11 0.62752 0.00011 0.00000 0.11613 0.11612 0.74365 D12 -2.30434 0.00005 0.00000 0.11282 0.11281 -2.19153 D13 2.73407 0.00003 0.00000 0.11234 0.11234 2.84641 D14 -0.19780 -0.00003 0.00000 0.10903 0.10903 -0.08877 D15 -1.57322 0.00001 0.00000 0.02085 0.02085 -1.55237 D16 1.56071 -0.00003 0.00000 0.01484 0.01484 1.57555 D17 0.50932 0.00013 0.00000 0.02297 0.02297 0.53228 D18 -2.63994 0.00009 0.00000 0.01696 0.01695 -2.62298 D19 2.62211 -0.00006 0.00000 0.02005 0.02005 2.64216 D20 -0.52714 -0.00010 0.00000 0.01404 0.01404 -0.51311 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.172382 0.001800 NO RMS Displacement 0.048141 0.001200 NO Predicted change in Energy=-1.157819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.099195 -0.205586 0.214270 2 1 0 0.193754 -0.741740 1.013014 3 6 0 2.198710 0.563934 -0.480310 4 1 0 2.362037 1.453986 0.145908 5 1 0 2.663355 -0.287025 0.037596 6 1 0 2.757832 0.720432 -1.412267 7 6 0 -2.355338 0.832471 0.081794 8 1 0 -2.619644 0.921796 -0.982848 9 1 0 -2.740072 -0.138642 0.424298 10 1 0 -2.899488 1.617716 0.622535 11 6 0 0.750862 0.344570 -0.733115 12 6 0 -0.889527 0.956215 0.279297 13 1 0 0.384380 0.441532 -1.750438 14 1 0 -0.477492 1.940965 0.454191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005620 0.000000 3 C 2.520906 2.820399 0.000000 4 H 2.969261 3.205392 1.100462 0.000000 5 H 2.769391 2.693907 1.099206 1.770210 0.000000 6 H 3.415514 3.820266 1.098023 1.767107 1.768050 7 C 2.487025 3.137384 4.596457 4.758573 5.142227 8 H 3.009443 3.829625 4.857689 5.135608 5.514765 9 H 2.650062 3.052482 5.069861 5.352147 5.419278 10 H 3.366415 3.909942 5.321498 5.285606 5.908926 11 C 1.386653 2.130588 1.486033 2.144615 2.156511 12 C 1.406639 2.143569 3.204387 3.292148 3.771874 13 H 2.124308 3.012165 2.218107 2.921014 2.986903 14 H 2.192795 2.821304 3.151438 2.897432 3.873294 6 7 8 9 10 6 H 0.000000 7 C 5.328159 0.000000 8 H 5.398351 1.100591 0.000000 9 H 5.859857 1.099267 1.766095 0.000000 10 H 6.078717 1.097775 1.771968 1.774684 0.000000 11 C 2.151848 3.248169 3.428683 3.709410 4.096797 12 C 4.027432 1.484224 2.141845 2.155053 2.143674 13 H 2.413590 3.319030 3.137517 3.850751 4.218791 14 H 3.929464 2.212181 2.773555 3.073260 2.449265 11 12 13 14 11 C 0.000000 12 C 2.022366 0.000000 13 H 1.085660 2.451033 0.000000 14 H 2.338167 1.081709 2.802055 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020742 0.795602 -0.073621 2 1 0 -0.183739 1.662726 0.392807 3 6 0 -2.284441 -0.202146 0.139921 4 1 0 -2.266573 -0.655532 1.142487 5 1 0 -2.730431 0.797162 0.243509 6 1 0 -2.971868 -0.801894 -0.471143 7 6 0 2.306409 -0.184630 -0.086377 8 1 0 2.401040 -0.798971 -0.994633 9 1 0 2.656482 0.824220 -0.347260 10 1 0 2.996782 -0.595506 0.661738 11 6 0 -0.921230 -0.150084 -0.449351 12 6 0 0.908319 -0.181707 0.411877 13 1 0 -0.717824 -0.747977 -1.332417 14 1 0 0.616598 -0.942043 1.123834 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2613941 2.4988527 2.4162014 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8168624253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008164 -0.000049 -0.000483 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800788111210E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013116 0.000024459 -0.000017863 2 1 0.000001276 -0.000035916 0.000035580 3 6 -0.000009470 -0.000071682 -0.000021242 4 1 -0.000034684 0.000001901 0.000012287 5 1 0.000026012 0.000003432 0.000003953 6 1 0.000001154 0.000001867 0.000011268 7 6 -0.000007278 -0.000025306 0.000009412 8 1 0.000000516 0.000004790 0.000003918 9 1 -0.000011765 0.000003208 0.000004798 10 1 0.000002175 0.000003244 0.000001760 11 6 0.000014722 0.000094073 -0.000021907 12 6 0.000019078 0.000019550 -0.000018338 13 1 -0.000010491 -0.000001658 0.000029725 14 1 -0.000004360 -0.000021962 -0.000033353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094073 RMS 0.000024770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062392 RMS 0.000020996 Search for a saddle point. Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07998 0.00012 0.00024 0.00896 0.01560 Eigenvalues --- 0.01943 0.03460 0.04487 0.04533 0.04602 Eigenvalues --- 0.04669 0.07369 0.09799 0.09837 0.10791 Eigenvalues --- 0.10823 0.11353 0.11567 0.12438 0.12653 Eigenvalues --- 0.13310 0.14129 0.17054 0.25815 0.25890 Eigenvalues --- 0.26046 0.26126 0.26137 0.26792 0.27861 Eigenvalues --- 0.27964 0.28243 0.40820 0.43295 0.50584 Eigenvalues --- 0.67446 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 0.59238 0.40142 0.39314 0.31354 0.27858 A1 D8 A2 D2 D7 1 -0.21887 0.17949 -0.10946 0.09433 0.09161 RFO step: Lambda0=8.443971564D-10 Lambda=-1.45442514D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01759798 RMS(Int)= 0.00026383 Iteration 2 RMS(Cart)= 0.00027358 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90035 0.00005 0.00000 0.00025 0.00025 1.90059 R2 2.62039 -0.00001 0.00000 0.00024 0.00024 2.62064 R3 2.65816 -0.00001 0.00000 -0.00008 -0.00008 2.65808 R4 2.07957 0.00000 0.00000 -0.00005 -0.00005 2.07952 R5 2.07720 0.00001 0.00000 0.00022 0.00022 2.07742 R6 2.07496 -0.00001 0.00000 -0.00019 -0.00019 2.07477 R7 2.80820 -0.00003 0.00000 -0.00003 -0.00003 2.80816 R8 2.07982 0.00000 0.00000 -0.00001 -0.00001 2.07981 R9 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 R10 2.07449 0.00000 0.00000 -0.00002 -0.00002 2.07448 R11 2.80478 0.00001 0.00000 0.00013 0.00013 2.80491 R12 2.05160 -0.00002 0.00000 -0.00027 -0.00027 2.05133 R13 2.04413 -0.00003 0.00000 -0.00012 -0.00012 2.04401 A1 2.18415 0.00000 0.00000 0.00044 0.00044 2.18459 A2 2.17404 0.00003 0.00000 0.00032 0.00032 2.17435 A3 1.61914 -0.00004 0.00000 -0.00079 -0.00079 1.61836 A4 1.87055 0.00000 0.00000 0.00009 0.00009 1.87064 A5 1.86726 0.00002 0.00000 0.00016 0.00016 1.86742 A6 1.93993 -0.00006 0.00000 0.00023 0.00023 1.94015 A7 1.87025 -0.00002 0.00000 -0.00008 -0.00008 1.87017 A8 1.95813 0.00004 0.00000 -0.00060 -0.00060 1.95753 A9 1.95279 0.00002 0.00000 0.00021 0.00021 1.95300 A10 1.86403 0.00000 0.00000 -0.00001 -0.00001 1.86401 A11 1.87486 0.00000 0.00000 -0.00004 -0.00004 1.87481 A12 1.93813 0.00000 0.00000 0.00001 0.00001 1.93813 A13 1.88069 -0.00001 0.00000 0.00001 0.00001 1.88070 A14 1.95826 0.00002 0.00000 0.00012 0.00012 1.95838 A15 1.94373 -0.00001 0.00000 -0.00009 -0.00009 1.94365 A16 2.14077 -0.00005 0.00000 -0.00118 -0.00118 2.13960 A17 2.05863 0.00001 0.00000 -0.00005 -0.00005 2.05858 A18 2.06590 0.00004 0.00000 0.00074 0.00074 2.06664 A19 2.07131 0.00001 0.00000 -0.00028 -0.00028 2.07103 A20 2.14762 -0.00001 0.00000 0.00032 0.00032 2.14794 A21 2.06417 0.00000 0.00000 -0.00003 -0.00003 2.06414 D1 -0.33200 0.00001 0.00000 0.00165 0.00165 -0.33035 D2 2.60399 0.00001 0.00000 -0.00098 -0.00098 2.60301 D3 2.05513 0.00002 0.00000 0.00162 0.00162 2.05676 D4 -1.29206 0.00002 0.00000 -0.00100 -0.00100 -1.29306 D5 -1.67716 0.00002 0.00000 0.00156 0.00156 -1.67560 D6 1.47880 0.00002 0.00000 0.00093 0.00093 1.47974 D7 2.21231 0.00003 0.00000 0.00150 0.00150 2.21382 D8 -0.91491 0.00003 0.00000 0.00087 0.00087 -0.91404 D9 -1.35047 0.00000 0.00000 0.03985 0.03985 -1.31062 D10 1.99754 0.00001 0.00000 0.04258 0.04258 2.04012 D11 0.74365 -0.00001 0.00000 0.03972 0.03972 0.78337 D12 -2.19153 0.00000 0.00000 0.04245 0.04245 -2.14908 D13 2.84641 0.00001 0.00000 0.03935 0.03935 2.88576 D14 -0.08877 0.00002 0.00000 0.04208 0.04208 -0.04669 D15 -1.55237 -0.00001 0.00000 0.00520 0.00520 -1.54716 D16 1.57555 -0.00001 0.00000 0.00581 0.00581 1.58136 D17 0.53228 0.00001 0.00000 0.00527 0.00527 0.53756 D18 -2.62298 0.00001 0.00000 0.00588 0.00588 -2.61711 D19 2.64216 0.00000 0.00000 0.00531 0.00531 2.64747 D20 -0.51311 0.00000 0.00000 0.00592 0.00592 -0.50719 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.062417 0.001800 NO RMS Displacement 0.017597 0.001200 NO Predicted change in Energy=-7.343754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098549 -0.202504 0.218997 2 1 0 0.194730 -0.733285 1.021366 3 6 0 2.198685 0.562629 -0.480043 4 1 0 2.360245 1.432109 0.174827 5 1 0 2.671045 -0.302594 0.006553 6 1 0 2.751718 0.753462 -1.409114 7 6 0 -2.355471 0.832682 0.080937 8 1 0 -2.620469 0.908208 -0.984599 9 1 0 -2.739926 -0.133938 0.436215 10 1 0 -2.899346 1.624830 0.611778 11 6 0 0.750837 0.342546 -0.732122 12 6 0 -0.889494 0.959252 0.275912 13 1 0 0.384443 0.431646 -1.750045 14 1 0 -0.478274 1.945583 0.443265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005751 0.000000 3 C 2.520192 2.819478 0.000000 4 H 2.952894 3.177266 1.100433 0.000000 5 H 2.779533 2.710623 1.099323 1.770341 0.000000 6 H 3.418865 3.828294 1.097923 1.767111 1.768014 7 C 2.486839 3.136906 4.596516 4.754588 5.153664 8 H 3.007059 3.826713 4.857802 5.140647 5.518020 9 H 2.651180 3.051856 5.070958 5.341590 5.430623 10 H 3.367178 3.911748 5.320739 5.281228 5.925413 11 C 1.386781 2.131052 1.486016 2.144738 2.156165 12 C 1.406595 2.143810 3.204001 3.285516 3.787116 13 H 2.124278 3.012270 2.218453 2.934255 2.975449 14 H 2.192889 2.821961 3.151376 2.897051 3.893999 6 7 8 9 10 6 H 0.000000 7 C 5.320705 0.000000 8 H 5.391154 1.100588 0.000000 9 H 5.860961 1.099265 1.766083 0.000000 10 H 6.064470 1.097766 1.771931 1.774684 0.000000 11 C 2.151905 3.248145 3.427742 3.711802 4.095626 12 C 4.017472 1.484292 2.141907 2.155194 2.143666 13 H 2.413253 3.319707 3.137278 3.855036 4.217246 14 H 3.909643 2.212170 2.775597 3.072382 2.448033 11 12 13 14 11 C 0.000000 12 C 2.021668 0.000000 13 H 1.085519 2.450671 0.000000 14 H 2.337087 1.081645 2.801231 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020527 0.795077 -0.073834 2 1 0 -0.183941 1.662384 0.392544 3 6 0 -2.284366 -0.201462 0.140054 4 1 0 -2.261685 -0.615809 1.159247 5 1 0 -2.745020 0.794598 0.204655 6 1 0 -2.961830 -0.833973 -0.448510 7 6 0 2.306553 -0.183852 -0.086033 8 1 0 2.401098 -0.792796 -0.997923 9 1 0 2.658074 0.826117 -0.340553 10 1 0 2.995873 -0.600135 0.660047 11 6 0 -0.921069 -0.151340 -0.449142 12 6 0 0.908073 -0.182359 0.411336 13 1 0 -0.717966 -0.748541 -1.332574 14 1 0 0.616562 -0.943311 1.122624 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2742959 2.4990167 2.4163822 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8200447237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002386 0.000034 -0.000174 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800784783191E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007029 0.000001839 0.000005632 2 1 -0.000001646 0.000021488 -0.000038346 3 6 0.000007335 0.000082981 0.000015534 4 1 0.000031190 -0.000000585 -0.000008765 5 1 -0.000031468 -0.000008174 -0.000007121 6 1 0.000005309 0.000001022 -0.000007995 7 6 0.000003357 0.000020484 -0.000015436 8 1 -0.000001282 -0.000000393 -0.000000606 9 1 0.000010337 0.000001947 0.000000291 10 1 -0.000006275 -0.000001146 0.000001585 11 6 0.000013903 -0.000117508 0.000030287 12 6 -0.000030643 -0.000016728 0.000039785 13 1 0.000003875 0.000001784 -0.000025814 14 1 0.000003037 0.000012990 0.000010969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117508 RMS 0.000027159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057050 RMS 0.000020169 Search for a saddle point. Step number 27 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08015 0.00013 0.00019 0.00891 0.01571 Eigenvalues --- 0.01921 0.03469 0.04486 0.04534 0.04602 Eigenvalues --- 0.04669 0.07409 0.09798 0.09835 0.10790 Eigenvalues --- 0.10823 0.11349 0.11565 0.12439 0.12653 Eigenvalues --- 0.13316 0.14136 0.17077 0.25816 0.25890 Eigenvalues --- 0.26055 0.26126 0.26141 0.26795 0.27863 Eigenvalues --- 0.27964 0.28244 0.40841 0.43297 0.50626 Eigenvalues --- 0.67451 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 0.59165 0.40383 0.39193 0.31771 0.28030 A1 D8 A2 D7 R2 1 -0.21681 0.17833 -0.10786 0.09221 -0.09027 RFO step: Lambda0=2.384989282D-09 Lambda=-3.33218907D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483694 RMS(Int)= 0.00001889 Iteration 2 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90059 -0.00004 0.00000 -0.00015 -0.00015 1.90044 R2 2.62064 0.00001 0.00000 -0.00008 -0.00008 2.62056 R3 2.65808 0.00003 0.00000 0.00003 0.00003 2.65811 R4 2.07952 0.00000 0.00000 -0.00002 -0.00002 2.07949 R5 2.07742 -0.00001 0.00000 -0.00004 -0.00004 2.07737 R6 2.07477 0.00001 0.00000 0.00007 0.00007 2.07484 R7 2.80816 0.00002 0.00000 0.00002 0.00002 2.80818 R8 2.07981 0.00000 0.00000 -0.00001 -0.00001 2.07980 R9 2.07731 -0.00001 0.00000 -0.00001 -0.00001 2.07730 R10 2.07448 0.00000 0.00000 0.00003 0.00003 2.07451 R11 2.80491 -0.00001 0.00000 -0.00006 -0.00006 2.80485 R12 2.05133 0.00002 0.00000 0.00012 0.00012 2.05146 R13 2.04401 0.00001 0.00000 0.00007 0.00007 2.04409 A1 2.18459 -0.00002 0.00000 -0.00028 -0.00028 2.18431 A2 2.17435 -0.00003 0.00000 -0.00012 -0.00012 2.17423 A3 1.61836 0.00005 0.00000 0.00032 0.00032 1.61868 A4 1.87064 0.00000 0.00000 0.00004 0.00004 1.87069 A5 1.86742 -0.00002 0.00000 -0.00010 -0.00010 1.86732 A6 1.94015 0.00006 0.00000 0.00020 0.00020 1.94035 A7 1.87017 0.00001 0.00000 0.00005 0.00005 1.87022 A8 1.95753 -0.00006 0.00000 -0.00015 -0.00015 1.95738 A9 1.95300 0.00000 0.00000 -0.00004 -0.00004 1.95296 A10 1.86401 0.00000 0.00000 0.00006 0.00006 1.86408 A11 1.87481 0.00000 0.00000 0.00000 0.00000 1.87482 A12 1.93813 0.00000 0.00000 0.00003 0.00003 1.93816 A13 1.88070 0.00000 0.00000 -0.00005 -0.00005 1.88065 A14 1.95838 -0.00002 0.00000 -0.00005 -0.00005 1.95833 A15 1.94365 0.00001 0.00000 0.00001 0.00001 1.94366 A16 2.13960 0.00005 0.00000 0.00048 0.00048 2.14008 A17 2.05858 -0.00001 0.00000 -0.00002 -0.00002 2.05856 A18 2.06664 -0.00003 0.00000 -0.00027 -0.00027 2.06637 A19 2.07103 0.00001 0.00000 0.00023 0.00023 2.07125 A20 2.14794 -0.00001 0.00000 -0.00018 -0.00018 2.14777 A21 2.06414 -0.00001 0.00000 -0.00006 -0.00006 2.06408 D1 -0.33035 -0.00002 0.00000 -0.00102 -0.00102 -0.33137 D2 2.60301 -0.00001 0.00000 0.00006 0.00006 2.60307 D3 2.05676 -0.00002 0.00000 -0.00108 -0.00108 2.05568 D4 -1.29306 -0.00001 0.00000 -0.00001 -0.00001 -1.29307 D5 -1.67560 -0.00001 0.00000 -0.00074 -0.00074 -1.67633 D6 1.47974 -0.00001 0.00000 -0.00023 -0.00023 1.47951 D7 2.21382 -0.00002 0.00000 -0.00057 -0.00057 2.21324 D8 -0.91404 -0.00001 0.00000 -0.00006 -0.00006 -0.91410 D9 -1.31062 0.00001 0.00000 -0.00962 -0.00962 -1.32024 D10 2.04012 -0.00001 0.00000 -0.01073 -0.01073 2.02939 D11 0.78337 0.00001 0.00000 -0.00953 -0.00953 0.77384 D12 -2.14908 0.00000 0.00000 -0.01064 -0.01064 -2.15972 D13 2.88576 -0.00001 0.00000 -0.00960 -0.00960 2.87616 D14 -0.04669 -0.00002 0.00000 -0.01071 -0.01071 -0.05740 D15 -1.54716 0.00000 0.00000 -0.00331 -0.00331 -1.55048 D16 1.58136 0.00000 0.00000 -0.00380 -0.00380 1.57756 D17 0.53756 0.00000 0.00000 -0.00325 -0.00325 0.53431 D18 -2.61711 0.00000 0.00000 -0.00374 -0.00374 -2.62085 D19 2.64747 0.00000 0.00000 -0.00334 -0.00334 2.64413 D20 -0.50719 -0.00001 0.00000 -0.00383 -0.00383 -0.51103 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.015867 0.001800 NO RMS Displacement 0.004837 0.001200 NO Predicted change in Energy=-1.654165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098727 -0.203416 0.218148 2 1 0 0.194580 -0.735160 1.019768 3 6 0 2.198606 0.563132 -0.480113 4 1 0 2.360435 1.438205 0.167178 5 1 0 2.669169 -0.298333 0.014769 6 1 0 2.753145 0.745066 -1.410113 7 6 0 -2.355416 0.832779 0.081078 8 1 0 -2.620382 0.913632 -0.984069 9 1 0 -2.739824 -0.135605 0.431559 10 1 0 -2.899362 1.622230 0.615880 11 6 0 0.750859 0.342420 -0.732279 12 6 0 -0.889482 0.958405 0.276762 13 1 0 0.384471 0.432882 -1.750154 14 1 0 -0.477898 1.944388 0.445510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005671 0.000000 3 C 2.520497 2.819810 0.000000 4 H 2.957194 3.184549 1.100421 0.000000 5 H 2.776980 2.706368 1.099299 1.770341 0.000000 6 H 3.418190 3.826440 1.097958 1.767063 1.768056 7 C 2.486993 3.137204 4.596385 4.755334 5.150753 8 H 3.008632 3.828562 4.857929 5.138977 5.517779 9 H 2.650573 3.052242 5.070254 5.344101 5.427467 10 H 3.366710 3.910613 5.320918 5.282108 5.921016 11 C 1.386739 2.130796 1.486026 2.144878 2.156051 12 C 1.406612 2.143691 3.203965 3.286971 3.783124 13 H 2.124281 3.012117 2.218345 2.931087 2.978166 14 H 2.192835 2.821698 3.150924 2.896519 3.888362 6 7 8 9 10 6 H 0.000000 7 C 5.322474 0.000000 8 H 5.393025 1.100583 0.000000 9 H 5.860038 1.099261 1.766117 0.000000 10 H 6.068352 1.097782 1.771942 1.774659 0.000000 11 C 2.151913 3.248221 3.428549 3.710511 4.096286 12 C 4.019925 1.484262 2.141895 2.155130 2.143661 13 H 2.413234 3.319685 3.138017 3.852827 4.218558 14 H 3.914249 2.212139 2.774238 3.072927 2.448735 11 12 13 14 11 C 0.000000 12 C 2.021959 0.000000 13 H 1.085585 2.451025 0.000000 14 H 2.337377 1.081684 2.801656 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020606 0.795414 -0.073537 2 1 0 -0.183938 1.662392 0.393244 3 6 0 -2.284288 -0.201949 0.140085 4 1 0 -2.262645 -0.626731 1.154983 5 1 0 -2.741343 0.795020 0.214994 6 1 0 -2.964276 -0.826117 -0.454511 7 6 0 2.306493 -0.184227 -0.086132 8 1 0 2.401403 -0.795995 -0.996085 9 1 0 2.657192 0.825215 -0.343842 10 1 0 2.996251 -0.597585 0.661193 11 6 0 -0.921170 -0.150524 -0.449441 12 6 0 0.908107 -0.182200 0.411408 13 1 0 -0.718075 -0.747371 -1.333194 14 1 0 0.616336 -0.943330 1.122457 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2664777 2.4990357 2.4163723 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8188635795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000681 -0.000010 0.000039 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) = 0.800783220554E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002942 -0.000016695 0.000001305 2 1 0.000000558 -0.000005160 0.000011752 3 6 -0.000000563 -0.000005809 -0.000000141 4 1 -0.000002685 -0.000000446 0.000000305 5 1 0.000004219 0.000001111 0.000001055 6 1 -0.000000477 -0.000000587 0.000000458 7 6 0.000000376 -0.000002125 0.000000280 8 1 -0.000000045 -0.000000508 0.000000031 9 1 -0.000000827 -0.000000541 -0.000000440 10 1 0.000000335 0.000000410 -0.000000148 11 6 -0.000001405 0.000016005 -0.000013073 12 6 0.000007721 0.000012490 -0.000006529 13 1 -0.000001108 0.000000933 0.000003521 14 1 -0.000003157 0.000000922 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016695 RMS 0.000005430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016274 RMS 0.000003988 Search for a saddle point. Step number 28 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08035 0.00006 0.00022 0.00884 0.01576 Eigenvalues --- 0.01876 0.03477 0.04487 0.04534 0.04602 Eigenvalues --- 0.04669 0.07445 0.09799 0.09843 0.10790 Eigenvalues --- 0.10824 0.11356 0.11566 0.12439 0.12653 Eigenvalues --- 0.13322 0.14143 0.17097 0.25817 0.25890 Eigenvalues --- 0.26061 0.26126 0.26144 0.26797 0.27864 Eigenvalues --- 0.27964 0.28244 0.40862 0.43297 0.50666 Eigenvalues --- 0.67453 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 -0.59078 -0.40617 -0.39046 -0.32217 -0.28249 A1 D8 A2 D7 R2 1 0.21474 -0.17722 0.10615 -0.09322 0.09018 RFO step: Lambda0=2.547022739D-09 Lambda=-1.42549964D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184768 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90044 0.00001 0.00000 0.00007 0.00007 1.90052 R2 2.62056 0.00001 0.00000 0.00002 0.00002 2.62058 R3 2.65811 0.00001 0.00000 0.00001 0.00001 2.65812 R4 2.07949 0.00000 0.00000 0.00003 0.00003 2.07953 R5 2.07737 0.00000 0.00000 -0.00003 -0.00003 2.07735 R6 2.07484 0.00000 0.00000 0.00001 0.00001 2.07485 R7 2.80818 0.00000 0.00000 -0.00001 -0.00001 2.80817 R8 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 R9 2.07730 0.00000 0.00000 0.00000 0.00000 2.07731 R10 2.07451 0.00000 0.00000 -0.00001 -0.00001 2.07450 R11 2.80485 0.00000 0.00000 0.00001 0.00001 2.80486 R12 2.05146 0.00000 0.00000 -0.00002 -0.00002 2.05144 R13 2.04409 0.00000 0.00000 -0.00003 -0.00003 2.04406 A1 2.18431 0.00001 0.00000 0.00011 0.00011 2.18442 A2 2.17423 0.00000 0.00000 -0.00001 -0.00001 2.17422 A3 1.61868 -0.00002 0.00000 -0.00001 -0.00001 1.61867 A4 1.87069 0.00000 0.00000 -0.00006 -0.00006 1.87063 A5 1.86732 0.00000 0.00000 0.00003 0.00003 1.86735 A6 1.94035 -0.00001 0.00000 -0.00022 -0.00022 1.94013 A7 1.87022 0.00000 0.00000 -0.00002 -0.00002 1.87020 A8 1.95738 0.00001 0.00000 0.00028 0.00028 1.95766 A9 1.95296 0.00000 0.00000 -0.00001 -0.00001 1.95295 A10 1.86408 0.00000 0.00000 -0.00003 -0.00003 1.86405 A11 1.87482 0.00000 0.00000 0.00000 0.00000 1.87482 A12 1.93816 0.00000 0.00000 -0.00001 -0.00001 1.93815 A13 1.88065 0.00000 0.00000 0.00002 0.00002 1.88067 A14 1.95833 0.00000 0.00000 0.00000 0.00000 1.95832 A15 1.94366 0.00000 0.00000 0.00002 0.00002 1.94368 A16 2.14008 0.00000 0.00000 0.00001 0.00001 2.14009 A17 2.05856 0.00000 0.00000 -0.00001 -0.00001 2.05855 A18 2.06637 0.00000 0.00000 0.00002 0.00002 2.06639 A19 2.07125 -0.00001 0.00000 -0.00009 -0.00009 2.07116 A20 2.14777 0.00001 0.00000 0.00008 0.00008 2.14784 A21 2.06408 0.00000 0.00000 0.00002 0.00002 2.06410 D1 -0.33137 0.00000 0.00000 0.00013 0.00013 -0.33124 D2 2.60307 0.00000 0.00000 0.00028 0.00028 2.60335 D3 2.05568 0.00000 0.00000 0.00019 0.00019 2.05587 D4 -1.29307 0.00000 0.00000 0.00034 0.00034 -1.29272 D5 -1.67633 0.00000 0.00000 0.00019 0.00019 -1.67615 D6 1.47951 0.00000 0.00000 0.00004 0.00004 1.47955 D7 2.21324 0.00000 0.00000 0.00005 0.00005 2.21329 D8 -0.91410 0.00000 0.00000 -0.00010 -0.00010 -0.91420 D9 -1.32024 0.00000 0.00000 -0.00471 -0.00471 -1.32494 D10 2.02939 0.00000 0.00000 -0.00485 -0.00485 2.02454 D11 0.77384 0.00000 0.00000 -0.00474 -0.00474 0.76910 D12 -2.15972 0.00000 0.00000 -0.00489 -0.00489 -2.16461 D13 2.87616 0.00000 0.00000 -0.00458 -0.00458 2.87157 D14 -0.05740 0.00000 0.00000 -0.00473 -0.00473 -0.06213 D15 -1.55048 0.00000 0.00000 0.00126 0.00126 -1.54922 D16 1.57756 0.00000 0.00000 0.00140 0.00140 1.57896 D17 0.53431 0.00000 0.00000 0.00121 0.00121 0.53552 D18 -2.62085 0.00000 0.00000 0.00135 0.00135 -2.61949 D19 2.64413 0.00000 0.00000 0.00125 0.00125 2.64538 D20 -0.51103 0.00000 0.00000 0.00139 0.00139 -0.50963 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006607 0.001800 NO RMS Displacement 0.001848 0.001200 NO Predicted change in Energy=-5.854011D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098811 -0.203747 0.217263 2 1 0 0.194316 -0.736489 1.018333 3 6 0 2.198674 0.563187 -0.480124 4 1 0 2.360719 1.440309 0.164365 5 1 0 2.668291 -0.296917 0.017978 6 1 0 2.753983 0.741569 -1.410355 7 6 0 -2.355406 0.832658 0.081263 8 1 0 -2.620207 0.913375 -0.983937 9 1 0 -2.740006 -0.135629 0.431812 10 1 0 -2.899317 1.622267 0.615857 11 6 0 0.750878 0.343091 -0.732513 12 6 0 -0.889473 0.958083 0.277127 13 1 0 0.384435 0.435020 -1.750226 14 1 0 -0.477902 1.943849 0.447082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005710 0.000000 3 C 2.520510 2.819926 0.000000 4 H 2.958886 3.187634 1.100439 0.000000 5 H 2.775833 2.704531 1.099284 1.770306 0.000000 6 H 3.417777 3.825582 1.097961 1.767098 1.768031 7 C 2.486936 3.137101 4.596457 4.755837 5.149513 8 H 3.008035 3.827882 4.857784 5.138665 5.516961 9 H 2.650770 3.052095 5.070555 5.345325 5.426504 10 H 3.366903 3.911046 5.320934 5.282512 5.919374 11 C 1.386750 2.130896 1.486020 2.144729 2.156229 12 C 1.406619 2.143725 3.204063 3.287705 3.781517 13 H 2.124279 3.012225 2.218344 2.929498 2.979644 14 H 2.192873 2.821775 3.151189 2.896766 3.886348 6 7 8 9 10 6 H 0.000000 7 C 5.323447 0.000000 8 H 5.393818 1.100585 0.000000 9 H 5.860629 1.099264 1.766100 0.000000 10 H 6.069676 1.097777 1.771941 1.774670 0.000000 11 C 2.151903 3.248216 3.428214 3.710942 4.096134 12 C 4.021100 1.484269 2.141897 2.155134 2.143677 13 H 2.413347 3.319518 3.137498 3.853448 4.217930 14 H 3.916712 2.212146 2.774736 3.072714 2.448499 11 12 13 14 11 C 0.000000 12 C 2.021964 0.000000 13 H 1.085574 2.450836 0.000000 14 H 2.337471 1.081670 2.801491 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020627 0.795353 -0.073624 2 1 0 -0.183809 1.662492 0.392989 3 6 0 -2.284356 -0.201829 0.140035 4 1 0 -2.263242 -0.630763 1.153216 5 1 0 -2.739725 0.795572 0.219131 6 1 0 -2.965528 -0.822399 -0.456973 7 6 0 2.306498 -0.184183 -0.086147 8 1 0 2.401142 -0.795005 -0.996765 9 1 0 2.657520 0.825411 -0.342829 10 1 0 2.996160 -0.598575 0.660686 11 6 0 -0.921174 -0.150649 -0.449347 12 6 0 0.908129 -0.182200 0.411462 13 1 0 -0.717951 -0.747863 -1.332810 14 1 0 0.616466 -0.943174 1.122701 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2678443 2.4989794 2.4163190 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8185993365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 -0.000003 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) = 0.800783283681E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000008628 0.000018005 -0.000005008 2 1 -0.000000074 0.000004971 -0.000012680 3 6 -0.000000038 0.000007410 0.000000267 4 1 0.000002485 0.000000192 0.000000250 5 1 -0.000004685 -0.000001448 -0.000001387 6 1 0.000000988 0.000000887 -0.000000248 7 6 -0.000000417 0.000002596 -0.000000547 8 1 0.000000063 0.000000490 -0.000000082 9 1 0.000001092 0.000000610 0.000000298 10 1 -0.000000404 -0.000000477 0.000000146 11 6 -0.000002476 -0.000021079 0.000016212 12 6 -0.000009978 -0.000009545 0.000009256 13 1 0.000001558 -0.000001450 -0.000004022 14 1 0.000003257 -0.000001162 -0.000002453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021079 RMS 0.000006429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016954 RMS 0.000004456 Search for a saddle point. Step number 29 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08049 0.00011 0.00023 0.00878 0.01582 Eigenvalues --- 0.01851 0.03484 0.04487 0.04535 0.04603 Eigenvalues --- 0.04669 0.07471 0.09800 0.09847 0.10791 Eigenvalues --- 0.10825 0.11358 0.11567 0.12440 0.12654 Eigenvalues --- 0.13327 0.14149 0.17113 0.25818 0.25890 Eigenvalues --- 0.26066 0.26126 0.26148 0.26798 0.27865 Eigenvalues --- 0.27963 0.28245 0.40878 0.43298 0.50695 Eigenvalues --- 0.67456 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 0.59021 0.40729 0.38982 0.32461 0.28379 A1 D8 A2 D7 R2 1 -0.21358 0.17653 -0.10528 0.09384 -0.09014 RFO step: Lambda0=2.654848473D-09 Lambda=-1.98299735D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156884 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90052 -0.00001 0.00000 -0.00003 -0.00003 1.90048 R2 2.62058 -0.00002 0.00000 -0.00001 -0.00001 2.62057 R3 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R4 2.07953 0.00000 0.00000 -0.00002 -0.00002 2.07950 R5 2.07735 0.00000 0.00000 0.00002 0.00002 2.07737 R6 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07484 R7 2.80817 0.00000 0.00000 0.00001 0.00001 2.80818 R8 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 R9 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 R10 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R11 2.80486 0.00000 0.00000 -0.00001 -0.00001 2.80486 R12 2.05144 0.00000 0.00000 0.00001 0.00001 2.05144 R13 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 A1 2.18442 -0.00001 0.00000 -0.00005 -0.00005 2.18437 A2 2.17422 0.00000 0.00000 0.00000 0.00000 2.17422 A3 1.61867 0.00002 0.00000 0.00001 0.00001 1.61868 A4 1.87063 0.00000 0.00000 0.00004 0.00004 1.87067 A5 1.86735 0.00000 0.00000 -0.00001 -0.00001 1.86733 A6 1.94013 0.00000 0.00000 0.00015 0.00015 1.94028 A7 1.87020 0.00000 0.00000 0.00001 0.00001 1.87021 A8 1.95766 -0.00001 0.00000 -0.00019 -0.00019 1.95747 A9 1.95295 0.00000 0.00000 0.00001 0.00001 1.95296 A10 1.86405 0.00000 0.00000 0.00001 0.00001 1.86406 A11 1.87482 0.00000 0.00000 0.00000 0.00000 1.87482 A12 1.93815 0.00000 0.00000 0.00000 0.00000 1.93815 A13 1.88067 0.00000 0.00000 -0.00001 -0.00001 1.88066 A14 1.95832 0.00000 0.00000 0.00000 0.00000 1.95832 A15 1.94368 0.00000 0.00000 -0.00001 -0.00001 1.94367 A16 2.14009 0.00000 0.00000 -0.00003 -0.00003 2.14007 A17 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 A18 2.06639 0.00000 0.00000 0.00001 0.00001 2.06640 A19 2.07116 0.00001 0.00000 0.00004 0.00004 2.07120 A20 2.14784 -0.00001 0.00000 -0.00003 -0.00003 2.14781 A21 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 D1 -0.33124 0.00000 0.00000 -0.00005 -0.00005 -0.33129 D2 2.60335 0.00000 0.00000 -0.00015 -0.00015 2.60320 D3 2.05587 0.00000 0.00000 -0.00008 -0.00008 2.05579 D4 -1.29272 0.00000 0.00000 -0.00018 -0.00018 -1.29291 D5 -1.67615 0.00000 0.00000 -0.00007 -0.00007 -1.67622 D6 1.47955 0.00000 0.00000 0.00003 0.00003 1.47957 D7 2.21329 0.00000 0.00000 -0.00001 -0.00001 2.21328 D8 -0.91420 0.00000 0.00000 0.00009 0.00009 -0.91411 D9 -1.32494 0.00000 0.00000 0.00395 0.00395 -1.32099 D10 2.02454 0.00000 0.00000 0.00406 0.00406 2.02859 D11 0.76910 0.00000 0.00000 0.00397 0.00397 0.77307 D12 -2.16461 0.00000 0.00000 0.00408 0.00408 -2.16053 D13 2.87157 0.00000 0.00000 0.00386 0.00386 2.87543 D14 -0.06213 0.00000 0.00000 0.00397 0.00397 -0.05816 D15 -1.54922 0.00000 0.00000 -0.00051 -0.00051 -1.54972 D16 1.57896 0.00000 0.00000 -0.00060 -0.00060 1.57836 D17 0.53552 0.00000 0.00000 -0.00049 -0.00049 0.53503 D18 -2.61949 0.00000 0.00000 -0.00058 -0.00058 -2.62008 D19 2.64538 0.00000 0.00000 -0.00051 -0.00051 2.64487 D20 -0.50963 0.00000 0.00000 -0.00060 -0.00060 -0.51023 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005706 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-8.587564D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098745 -0.203450 0.217920 2 1 0 0.194487 -0.735460 1.019418 3 6 0 2.198644 0.563112 -0.480115 4 1 0 2.360535 1.438412 0.166861 5 1 0 2.669038 -0.298217 0.015158 6 1 0 2.753310 0.744589 -1.410127 7 6 0 -2.355420 0.832732 0.081129 8 1 0 -2.620315 0.913074 -0.984076 9 1 0 -2.739896 -0.135470 0.432042 10 1 0 -2.899363 1.622468 0.615508 11 6 0 0.750873 0.342636 -0.732342 12 6 0 -0.889487 0.958370 0.276838 13 1 0 0.384454 0.433520 -1.750160 14 1 0 -0.477941 1.944311 0.445873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005693 0.000000 3 C 2.520489 2.819846 0.000000 4 H 2.957428 3.185018 1.100426 0.000000 5 H 2.776818 2.706127 1.099297 1.770330 0.000000 6 H 3.418118 3.826331 1.097958 1.767075 1.768045 7 C 2.486960 3.137138 4.596432 4.755463 5.150590 8 H 3.008278 3.828153 4.857860 5.139018 5.517513 9 H 2.650689 3.052147 5.070427 5.344327 5.427417 10 H 3.366826 3.910867 5.320930 5.282205 5.920857 11 C 1.386744 2.130849 1.486024 2.144832 2.156109 12 C 1.406617 2.143708 3.204022 3.287123 3.782934 13 H 2.124277 3.012170 2.218354 2.930815 2.978441 14 H 2.192859 2.821752 3.151074 2.896675 3.888177 6 7 8 9 10 6 H 0.000000 7 C 5.322662 0.000000 8 H 5.393120 1.100584 0.000000 9 H 5.860325 1.099263 1.766107 0.000000 10 H 6.068491 1.097779 1.771941 1.774666 0.000000 11 C 2.151909 3.248228 3.428364 3.710774 4.096205 12 C 4.020140 1.484266 2.141896 2.155131 2.143672 13 H 2.413269 3.319623 3.137753 3.853222 4.218227 14 H 3.914722 2.212142 2.774522 3.072805 2.448601 11 12 13 14 11 C 0.000000 12 C 2.021967 0.000000 13 H 1.085577 2.450941 0.000000 14 H 2.337421 1.081677 2.801567 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020612 0.795362 -0.073581 2 1 0 -0.183877 1.662423 0.393119 3 6 0 -2.284326 -0.201876 0.140064 4 1 0 -2.262785 -0.627209 1.154739 5 1 0 -2.741114 0.795171 0.215535 6 1 0 -2.964499 -0.825523 -0.454864 7 6 0 2.306503 -0.184185 -0.086137 8 1 0 2.401269 -0.795369 -0.996499 9 1 0 2.657381 0.825357 -0.343211 10 1 0 2.996204 -0.598165 0.660890 11 6 0 -0.921175 -0.150609 -0.449393 12 6 0 0.908123 -0.182214 0.411434 13 1 0 -0.718022 -0.747628 -1.333007 14 1 0 0.616414 -0.943291 1.122553 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2675013 2.4989965 2.4163407 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8187194690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 0.000002 -0.000020 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) = 0.800783200634E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001837 0.000001662 -0.000000182 2 1 0.000000097 0.000000503 -0.000001703 3 6 -0.000000100 0.000000610 0.000000083 4 1 0.000000134 0.000000089 -0.000000056 5 1 -0.000000485 -0.000000089 -0.000000066 6 1 0.000000144 -0.000000042 -0.000000060 7 6 -0.000000017 0.000000347 -0.000000268 8 1 0.000000008 0.000000115 -0.000000016 9 1 0.000000090 0.000000057 0.000000041 10 1 0.000000002 -0.000000079 0.000000057 11 6 -0.000000951 -0.000002101 0.000001966 12 6 -0.000001832 -0.000000720 0.000001278 13 1 0.000000455 -0.000000087 -0.000000682 14 1 0.000000617 -0.000000265 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001942 RMS 0.000000551 Search for a saddle point. Step number 30 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08078 0.00014 0.00016 0.00873 0.01586 Eigenvalues --- 0.01835 0.03489 0.04487 0.04535 0.04603 Eigenvalues --- 0.04669 0.07501 0.09802 0.09850 0.10791 Eigenvalues --- 0.10826 0.11360 0.11567 0.12440 0.12654 Eigenvalues --- 0.13333 0.14155 0.17126 0.25819 0.25890 Eigenvalues --- 0.26070 0.26126 0.26151 0.26799 0.27866 Eigenvalues --- 0.27963 0.28245 0.40889 0.43298 0.50714 Eigenvalues --- 0.67458 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 -0.58992 -0.40836 -0.38893 -0.32648 -0.28468 A1 D8 A2 D7 R2 1 0.21267 -0.17589 0.10441 -0.09401 0.09041 RFO step: Lambda0=2.270979932D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018673 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90048 0.00000 0.00000 -0.00001 -0.00001 1.90048 R2 2.62057 0.00000 0.00000 0.00000 0.00000 2.62056 R3 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R4 2.07950 0.00000 0.00000 0.00000 0.00000 2.07951 R5 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 R6 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R7 2.80818 0.00000 0.00000 0.00000 0.00000 2.80818 R8 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 R9 2.07731 0.00000 0.00000 0.00000 0.00000 2.07730 R10 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R11 2.80486 0.00000 0.00000 0.00000 0.00000 2.80485 R12 2.05144 0.00000 0.00000 0.00000 0.00000 2.05145 R13 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A1 2.18437 0.00000 0.00000 -0.00001 -0.00001 2.18436 A2 2.17422 0.00000 0.00000 0.00000 0.00000 2.17422 A3 1.61868 0.00000 0.00000 0.00000 0.00000 1.61868 A4 1.87067 0.00000 0.00000 0.00000 0.00000 1.87066 A5 1.86733 0.00000 0.00000 0.00000 0.00000 1.86733 A6 1.94028 0.00000 0.00000 -0.00001 -0.00001 1.94027 A7 1.87021 0.00000 0.00000 0.00000 0.00000 1.87021 A8 1.95747 0.00000 0.00000 0.00001 0.00001 1.95748 A9 1.95296 0.00000 0.00000 0.00000 0.00000 1.95296 A10 1.86406 0.00000 0.00000 0.00000 0.00000 1.86406 A11 1.87482 0.00000 0.00000 0.00000 0.00000 1.87482 A12 1.93815 0.00000 0.00000 0.00000 0.00000 1.93815 A13 1.88066 0.00000 0.00000 0.00000 0.00000 1.88066 A14 1.95832 0.00000 0.00000 0.00000 0.00000 1.95833 A15 1.94367 0.00000 0.00000 0.00000 0.00000 1.94367 A16 2.14007 0.00000 0.00000 0.00000 0.00000 2.14007 A17 2.05855 0.00000 0.00000 0.00001 0.00001 2.05856 A18 2.06640 0.00000 0.00000 -0.00001 -0.00001 2.06639 A19 2.07120 0.00000 0.00000 0.00001 0.00001 2.07121 A20 2.14781 0.00000 0.00000 -0.00001 -0.00001 2.14780 A21 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 D1 -0.33129 0.00000 0.00000 -0.00002 -0.00002 -0.33131 D2 2.60320 0.00000 0.00000 -0.00001 -0.00001 2.60318 D3 2.05579 0.00000 0.00000 -0.00002 -0.00002 2.05578 D4 -1.29291 0.00000 0.00000 -0.00001 -0.00001 -1.29292 D5 -1.67622 0.00000 0.00000 -0.00002 -0.00002 -1.67624 D6 1.47957 0.00000 0.00000 0.00000 0.00000 1.47957 D7 2.21328 0.00000 0.00000 -0.00001 -0.00001 2.21327 D8 -0.91411 0.00000 0.00000 0.00000 0.00000 -0.91411 D9 -1.32099 0.00000 0.00000 -0.00035 -0.00035 -1.32134 D10 2.02859 0.00000 0.00000 -0.00035 -0.00035 2.02824 D11 0.77307 0.00000 0.00000 -0.00035 -0.00035 0.77272 D12 -2.16053 0.00000 0.00000 -0.00036 -0.00036 -2.16089 D13 2.87543 0.00000 0.00000 -0.00034 -0.00034 2.87509 D14 -0.05816 0.00000 0.00000 -0.00035 -0.00035 -0.05852 D15 -1.54972 0.00000 0.00000 -0.00021 -0.00021 -1.54993 D16 1.57836 0.00000 0.00000 -0.00022 -0.00022 1.57814 D17 0.53503 0.00000 0.00000 -0.00020 -0.00020 0.53483 D18 -2.62008 0.00000 0.00000 -0.00021 -0.00021 -2.62029 D19 2.64487 0.00000 0.00000 -0.00020 -0.00020 2.64467 D20 -0.51023 0.00000 0.00000 -0.00022 -0.00022 -0.51045 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.357235D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0057 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4066 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1004 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0993 -DE/DX = 0.0 ! ! R6 R(3,6) 1.098 -DE/DX = 0.0 ! ! R7 R(3,11) 1.486 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1006 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0993 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0978 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4843 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,11) 125.1551 -DE/DX = 0.0 ! ! A2 A(2,1,12) 124.5735 -DE/DX = 0.0 ! ! A3 A(11,1,12) 92.7434 -DE/DX = 0.0 ! ! A4 A(4,3,5) 107.1812 -DE/DX = 0.0 ! ! A5 A(4,3,6) 106.9903 -DE/DX = 0.0 ! ! A6 A(4,3,11) 111.1699 -DE/DX = 0.0 ! ! A7 A(5,3,6) 107.155 -DE/DX = 0.0 ! ! A8 A(5,3,11) 112.1548 -DE/DX = 0.0 ! ! A9 A(6,3,11) 111.8963 -DE/DX = 0.0 ! ! A10 A(8,7,9) 106.8027 -DE/DX = 0.0 ! ! A11 A(8,7,10) 107.4192 -DE/DX = 0.0 ! ! A12 A(8,7,12) 111.048 -DE/DX = 0.0 ! ! A13 A(9,7,10) 107.7538 -DE/DX = 0.0 ! ! A14 A(9,7,12) 112.2037 -DE/DX = 0.0 ! ! A15 A(10,7,12) 111.3643 -DE/DX = 0.0 ! ! A16 A(1,11,3) 122.6167 -DE/DX = 0.0 ! ! A17 A(1,11,13) 117.9465 -DE/DX = 0.0 ! ! A18 A(3,11,13) 118.396 -DE/DX = 0.0 ! ! A19 A(1,12,7) 118.6709 -DE/DX = 0.0 ! ! A20 A(1,12,14) 123.0606 -DE/DX = 0.0 ! ! A21 A(7,12,14) 118.2638 -DE/DX = 0.0 ! ! D1 D(2,1,11,3) -18.9813 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) 149.1522 -DE/DX = 0.0 ! ! D3 D(12,1,11,3) 117.7883 -DE/DX = 0.0 ! ! D4 D(12,1,11,13) -74.0782 -DE/DX = 0.0 ! ! D5 D(2,1,12,7) -96.0402 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) 84.7733 -DE/DX = 0.0 ! ! D7 D(11,1,12,7) 126.8118 -DE/DX = 0.0 ! ! D8 D(11,1,12,14) -52.3746 -DE/DX = 0.0 ! ! D9 D(4,3,11,1) -75.6873 -DE/DX = 0.0 ! ! D10 D(4,3,11,13) 116.2299 -DE/DX = 0.0 ! ! D11 D(5,3,11,1) 44.2936 -DE/DX = 0.0 ! ! D12 D(5,3,11,13) -123.7892 -DE/DX = 0.0 ! ! D13 D(6,3,11,1) 164.7502 -DE/DX = 0.0 ! ! D14 D(6,3,11,13) -3.3326 -DE/DX = 0.0 ! ! D15 D(8,7,12,1) -88.7927 -DE/DX = 0.0 ! ! D16 D(8,7,12,14) 90.4332 -DE/DX = 0.0 ! ! D17 D(9,7,12,1) 30.6548 -DE/DX = 0.0 ! ! D18 D(9,7,12,14) -150.1193 -DE/DX = 0.0 ! ! D19 D(10,7,12,1) 151.5399 -DE/DX = 0.0 ! ! D20 D(10,7,12,14) -29.2342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098745 -0.203450 0.217920 2 1 0 0.194487 -0.735460 1.019418 3 6 0 2.198644 0.563112 -0.480115 4 1 0 2.360535 1.438412 0.166861 5 1 0 2.669038 -0.298217 0.015158 6 1 0 2.753310 0.744589 -1.410127 7 6 0 -2.355420 0.832732 0.081129 8 1 0 -2.620315 0.913074 -0.984076 9 1 0 -2.739896 -0.135470 0.432042 10 1 0 -2.899363 1.622468 0.615508 11 6 0 0.750873 0.342636 -0.732342 12 6 0 -0.889487 0.958370 0.276838 13 1 0 0.384454 0.433520 -1.750160 14 1 0 -0.477941 1.944311 0.445873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005693 0.000000 3 C 2.520489 2.819846 0.000000 4 H 2.957428 3.185018 1.100426 0.000000 5 H 2.776818 2.706127 1.099297 1.770330 0.000000 6 H 3.418118 3.826331 1.097958 1.767075 1.768045 7 C 2.486960 3.137138 4.596432 4.755463 5.150590 8 H 3.008278 3.828153 4.857860 5.139018 5.517513 9 H 2.650689 3.052147 5.070427 5.344327 5.427417 10 H 3.366826 3.910867 5.320930 5.282205 5.920857 11 C 1.386744 2.130849 1.486024 2.144832 2.156109 12 C 1.406617 2.143708 3.204022 3.287123 3.782934 13 H 2.124277 3.012170 2.218354 2.930815 2.978441 14 H 2.192859 2.821752 3.151074 2.896675 3.888177 6 7 8 9 10 6 H 0.000000 7 C 5.322662 0.000000 8 H 5.393120 1.100584 0.000000 9 H 5.860325 1.099263 1.766107 0.000000 10 H 6.068491 1.097779 1.771941 1.774666 0.000000 11 C 2.151909 3.248228 3.428364 3.710774 4.096205 12 C 4.020140 1.484266 2.141896 2.155131 2.143672 13 H 2.413269 3.319623 3.137753 3.853222 4.218227 14 H 3.914722 2.212142 2.774522 3.072805 2.448601 11 12 13 14 11 C 0.000000 12 C 2.021967 0.000000 13 H 1.085577 2.450941 0.000000 14 H 2.337421 1.081677 2.801567 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020612 0.795362 -0.073581 2 1 0 -0.183877 1.662423 0.393119 3 6 0 -2.284326 -0.201876 0.140064 4 1 0 -2.262785 -0.627209 1.154739 5 1 0 -2.741114 0.795171 0.215535 6 1 0 -2.964499 -0.825523 -0.454864 7 6 0 2.306503 -0.184185 -0.086137 8 1 0 2.401269 -0.795369 -0.996499 9 1 0 2.657381 0.825357 -0.343211 10 1 0 2.996204 -0.598165 0.660890 11 6 0 -0.921175 -0.150609 -0.449393 12 6 0 0.908123 -0.182214 0.411434 13 1 0 -0.718022 -0.747628 -1.333007 14 1 0 0.616414 -0.943291 1.122553 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2675013 2.4989965 2.4163407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18259 -0.96771 -0.93338 -0.78741 -0.74215 Alpha occ. eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51886 -0.50423 Alpha occ. eigenvalues -- -0.49098 -0.46618 -0.46054 -0.35293 -0.28164 Alpha virt. eigenvalues -- 0.01505 0.11744 0.16554 0.17557 0.19372 Alpha virt. eigenvalues -- 0.20590 0.20889 0.21775 0.22192 0.22980 Alpha virt. eigenvalues -- 0.23871 0.24367 0.25664 0.25874 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18259 -0.96771 -0.93338 -0.78741 -0.74215 1 1 N 1S 0.72964 -0.05042 -0.26546 0.24985 -0.06361 2 1PX -0.04915 -0.18309 0.04617 0.01404 0.32365 3 1PY -0.14442 0.01288 -0.07804 0.47415 -0.10215 4 1PZ 0.06681 -0.03899 -0.03296 0.17505 0.22052 5 2 H 1S 0.23749 -0.00122 -0.13259 0.37445 -0.05444 6 3 C 1S 0.11475 0.50945 0.43543 0.19000 0.16297 7 1PX 0.07201 0.05038 0.00184 -0.15127 -0.16513 8 1PY 0.02022 0.00544 -0.02046 0.04271 -0.04268 9 1PZ -0.00954 -0.02786 -0.01284 0.07934 0.11672 10 4 H 1S 0.04863 0.21664 0.19629 0.11446 0.14812 11 5 H 1S 0.05073 0.22295 0.18673 0.15069 0.09624 12 6 H 1S 0.03176 0.22248 0.20759 0.09955 0.11065 13 7 C 1S 0.08978 -0.42463 0.50939 0.13523 -0.24989 14 1PX -0.06283 0.05810 -0.01928 0.09746 -0.24223 15 1PY 0.01501 -0.00453 -0.02020 0.04221 0.00779 16 1PZ 0.00591 -0.02199 0.01727 -0.01331 0.11227 17 8 H 1S 0.03531 -0.17970 0.22958 0.05725 -0.18347 18 9 H 1S 0.04144 -0.18375 0.21558 0.10518 -0.16930 19 10 H 1S 0.02493 -0.18276 0.23712 0.08131 -0.15992 20 11 C 1S 0.35531 0.30997 0.15505 -0.38270 -0.32658 21 1PX 0.14760 -0.18463 -0.17007 -0.16895 -0.01750 22 1PY 0.12744 0.00491 -0.10033 0.11598 -0.11048 23 1PZ 0.08318 0.03865 0.01161 0.10184 0.13790 24 12 C 1S 0.32537 -0.30842 0.22239 -0.20170 0.46280 25 1PX -0.15041 -0.13508 0.19762 0.13051 -0.10677 26 1PY 0.11950 -0.02831 -0.08915 0.13886 0.02211 27 1PZ -0.06950 0.03822 -0.01993 0.02894 0.12731 28 13 H 1S 0.11029 0.10942 0.08659 -0.27615 -0.18726 29 14 H 1S 0.10902 -0.10144 0.11175 -0.15897 0.28151 6 7 8 9 10 O O O O O Eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51886 -0.50423 1 1 N 1S 0.09368 -0.01961 -0.08235 -0.07753 0.00615 2 1PX 0.36073 -0.28147 0.09639 0.05616 0.00431 3 1PY -0.26533 -0.34300 -0.10451 -0.04470 -0.14593 4 1PZ -0.15396 -0.10823 0.33992 0.02755 0.08026 5 2 H 1S -0.22474 -0.22457 -0.00795 -0.05683 -0.07971 6 3 C 1S 0.07358 0.03713 -0.00771 0.01457 -0.00803 7 1PX -0.24593 -0.06625 0.43565 0.26966 -0.24208 8 1PY -0.07456 0.22326 -0.24963 0.49421 0.04540 9 1PZ 0.04024 0.31222 0.18251 -0.15441 -0.25987 10 4 H 1S 0.07187 0.14869 0.18466 -0.22887 -0.19196 11 5 H 1S 0.05681 0.17977 -0.28160 0.23850 0.08460 12 6 H 1S 0.14721 -0.15140 -0.16310 -0.25341 0.18818 13 7 C 1S 0.01658 0.04217 0.02356 0.00561 -0.00465 14 1PX -0.01061 0.15099 0.25646 -0.22898 0.44202 15 1PY 0.19866 -0.09217 0.19484 0.33318 0.22154 16 1PZ -0.21332 -0.06045 -0.08185 0.09007 0.39423 17 8 H 1S 0.04869 0.09304 -0.00062 -0.19492 -0.29663 18 9 H 1S 0.15209 0.00173 0.20264 0.15089 0.17620 19 10 H 1S -0.14006 0.07899 0.03449 -0.14669 0.33387 20 11 C 1S -0.11605 -0.13025 0.07534 0.08547 -0.02715 21 1PX 0.14925 0.22114 -0.17774 -0.26452 0.06988 22 1PY -0.06196 0.36537 -0.19163 0.14420 0.03111 23 1PZ -0.11980 0.32469 0.30696 0.10292 -0.07518 24 12 C 1S -0.12792 -0.08528 -0.06919 0.09235 -0.04360 25 1PX -0.07905 -0.12198 -0.23591 0.19058 -0.20052 26 1PY 0.37310 -0.11487 0.18877 0.19094 0.10314 27 1PZ -0.36107 0.00231 0.07431 -0.05805 0.24009 28 13 H 1S 0.03339 -0.34344 -0.08313 -0.10520 0.01890 29 14 H 1S -0.36829 0.02094 -0.04425 -0.10991 0.06916 11 12 13 14 15 O O O O O Eigenvalues -- -0.49098 -0.46618 -0.46054 -0.35293 -0.28164 1 1 N 1S 0.03989 -0.05369 -0.05200 -0.20442 -0.00983 2 1PX -0.06917 0.13546 -0.27353 -0.37611 -0.05945 3 1PY 0.07088 0.14120 0.07843 -0.16397 -0.11307 4 1PZ -0.23769 0.09042 -0.07426 0.61817 0.07762 5 2 H 1S -0.00455 0.11711 0.05834 0.12753 -0.12977 6 3 C 1S -0.00618 -0.03734 -0.02323 -0.07397 -0.01278 7 1PX 0.04978 -0.08258 -0.15422 -0.23934 0.00417 8 1PY -0.18080 0.39170 -0.16200 0.01130 -0.07399 9 1PZ 0.42163 0.38359 -0.02533 0.03153 0.08622 10 4 H 1S 0.33571 0.13704 0.01873 -0.03419 0.11828 11 5 H 1S -0.11848 0.30364 -0.07625 0.06387 -0.09003 12 6 H 1S -0.11763 -0.30666 0.14249 0.07173 -0.01828 13 7 C 1S 0.01190 -0.02804 -0.00190 0.07422 -0.00453 14 1PX -0.14198 0.18722 -0.08187 -0.22068 -0.01907 15 1PY 0.20426 0.06365 0.53323 -0.01928 -0.08097 16 1PZ 0.46656 -0.13295 -0.30087 0.05870 -0.10848 17 8 H 1S -0.36901 0.05729 -0.04073 -0.00167 0.15019 18 9 H 1S 0.03065 0.10030 0.40489 -0.05624 -0.07114 19 10 H 1S 0.11652 -0.01125 -0.35031 -0.04233 -0.06590 20 11 C 1S 0.03527 0.02625 -0.01161 0.09606 -0.00121 21 1PX 0.13537 0.13985 0.12382 0.28017 -0.17994 22 1PY 0.03810 -0.26133 0.10374 -0.13954 0.42546 23 1PZ -0.09922 -0.29186 -0.01524 0.10634 -0.40519 24 12 C 1S -0.00349 -0.01062 0.04298 -0.03582 0.05226 25 1PX 0.30980 -0.18857 0.00251 0.17332 0.13212 26 1PY 0.01626 -0.04265 -0.23204 0.16573 0.44705 27 1PZ -0.06700 0.12107 0.15661 -0.03684 0.52155 28 13 H 1S 0.08062 0.33186 -0.01638 0.13628 0.06889 29 14 H 1S -0.10020 0.12693 0.23002 -0.23874 0.01244 16 17 18 19 20 V V V V V Eigenvalues -- 0.01505 0.11744 0.16554 0.17557 0.19372 1 1 N 1S 0.11839 0.48669 0.01099 0.02287 0.00140 2 1PX 0.05140 -0.12352 0.05740 0.29692 0.43090 3 1PY 0.09323 -0.19561 -0.09194 -0.03103 0.06701 4 1PZ -0.31989 0.23165 0.11868 0.19480 0.16956 5 2 H 1S -0.11433 -0.44201 0.04919 -0.01828 -0.06809 6 3 C 1S 0.00502 0.00513 0.20851 -0.04820 -0.01278 7 1PX -0.00077 -0.03466 0.57878 -0.12579 -0.00077 8 1PY 0.02125 -0.00634 0.03210 0.05617 0.23075 9 1PZ -0.02376 0.00368 -0.26173 0.09507 0.10758 10 4 H 1S -0.09667 0.00007 0.10307 -0.02946 -0.00581 11 5 H 1S 0.08595 0.02629 0.07712 -0.09316 -0.23651 12 6 H 1S 0.02278 -0.09061 0.08864 0.06864 0.24363 13 7 C 1S -0.00343 0.05306 -0.02349 -0.16337 0.10865 14 1PX -0.00600 -0.07211 0.08451 0.49256 -0.35434 15 1PY -0.01856 -0.00597 -0.01512 -0.04075 -0.05894 16 1PZ -0.02994 0.03132 -0.01477 -0.17089 0.16109 17 8 H 1S 0.09824 -0.02776 -0.01480 -0.10186 0.04781 18 9 H 1S -0.04239 0.05377 0.01321 -0.03257 0.13759 19 10 H 1S -0.06910 -0.06939 -0.04920 -0.11490 -0.01425 20 11 C 1S 0.08510 -0.22911 -0.33214 0.20916 0.17008 21 1PX 0.27372 -0.30453 0.52733 0.00752 0.14134 22 1PY -0.40535 -0.27415 0.04095 0.19851 0.26791 23 1PZ 0.41286 -0.11287 -0.23733 0.13846 0.12570 24 12 C 1S -0.09551 -0.23810 -0.04209 0.09603 -0.42010 25 1PX 0.27576 0.18295 0.16159 0.58651 -0.14387 26 1PY 0.26519 -0.30853 -0.10818 -0.15898 -0.17636 27 1PZ 0.50053 0.07880 0.03836 -0.11871 0.16462 28 13 H 1S -0.01849 0.08493 0.01267 0.06204 0.09047 29 14 H 1S 0.01226 0.03129 -0.02518 0.06208 0.08879 21 22 23 24 25 V V V V V Eigenvalues -- 0.20590 0.20889 0.21775 0.22192 0.22980 1 1 N 1S 0.02190 -0.01658 0.01288 0.00131 -0.02653 2 1PX -0.20585 0.15574 0.03464 0.02955 0.00439 3 1PY 0.05916 -0.03195 0.04062 -0.02130 0.16958 4 1PZ -0.06557 0.06652 0.07416 0.02859 -0.00649 5 2 H 1S -0.09000 0.03701 -0.08016 0.01413 -0.14374 6 3 C 1S 0.05540 -0.02556 -0.02564 -0.00075 0.07313 7 1PX 0.23526 0.13528 0.01377 0.00000 -0.06529 8 1PY 0.19267 -0.52742 -0.07555 -0.02800 -0.18063 9 1PZ 0.44500 0.28546 -0.06521 0.00539 -0.20346 10 4 H 1S -0.40398 -0.46745 0.03697 -0.01487 0.05757 11 5 H 1S -0.15457 0.54538 0.09246 0.02279 0.08626 12 6 H 1S 0.48300 -0.04106 -0.05328 -0.01195 -0.28369 13 7 C 1S -0.02818 0.01743 0.00971 0.00349 -0.03448 14 1PX 0.05376 -0.05853 -0.17705 0.15013 0.00780 15 1PY 0.06385 -0.06662 0.33706 0.45726 -0.07298 16 1PZ -0.06852 0.04428 -0.38297 0.41877 0.06417 17 8 H 1S -0.00954 -0.01234 -0.13154 0.60112 0.02482 18 9 H 1S -0.07856 0.08548 -0.38506 -0.39488 0.10000 19 10 H 1S 0.07411 -0.04091 0.50903 -0.21437 -0.04812 20 11 C 1S -0.25441 0.10103 -0.00634 -0.00623 -0.27894 21 1PX -0.08274 0.02084 0.05129 -0.01000 0.00784 22 1PY -0.00416 0.12583 0.06384 0.03313 0.30317 23 1PZ 0.07564 -0.05481 0.04908 0.00298 0.39304 24 12 C 1S 0.15483 -0.10668 -0.22602 -0.06696 0.07232 25 1PX -0.04098 -0.00117 0.08659 0.01162 -0.07370 26 1PY 0.08681 -0.07840 0.13150 -0.03043 0.02778 27 1PZ -0.07364 0.04036 -0.12298 -0.09370 -0.02937 28 13 H 1S 0.29388 -0.06528 0.06639 0.01974 0.64223 29 14 H 1S -0.02841 0.01573 0.37487 0.09880 -0.04784 26 27 28 29 V V V V Eigenvalues -- 0.23871 0.24367 0.25664 0.25874 1 1 N 1S -0.03669 -0.03362 0.02743 -0.02657 2 1PX -0.12170 0.01066 -0.04705 0.10649 3 1PY -0.04831 -0.20581 0.45129 -0.31622 4 1PZ -0.03890 -0.05028 0.14865 -0.13839 5 2 H 1S 0.04812 0.22929 -0.44305 0.34386 6 3 C 1S -0.13294 0.58684 0.16120 -0.12855 7 1PX 0.06041 -0.17802 -0.01642 0.00712 8 1PY 0.02448 -0.01069 -0.02121 0.00259 9 1PZ -0.01613 0.07713 0.00728 -0.01152 10 4 H 1S 0.08351 -0.38826 -0.09339 0.07487 11 5 H 1S 0.07602 -0.38363 -0.06757 0.06143 12 6 H 1S 0.11057 -0.39411 -0.09486 0.06427 13 7 C 1S 0.13284 0.03631 0.39476 0.49319 14 1PX 0.08982 -0.01553 0.14298 0.08424 15 1PY -0.25968 -0.02637 -0.00214 0.06362 16 1PZ 0.15713 -0.00031 -0.02603 -0.10243 17 8 H 1S -0.10576 -0.03528 -0.24537 -0.31731 18 9 H 1S 0.14137 0.00133 -0.26336 -0.36778 19 10 H 1S -0.32244 -0.02609 -0.27032 -0.23936 20 11 C 1S -0.06850 -0.08468 0.15457 -0.11738 21 1PX -0.05024 0.06394 0.19991 -0.14907 22 1PY -0.05033 -0.03714 0.04082 0.01906 23 1PZ 0.01175 -0.06347 -0.08486 0.09790 24 12 C 1S -0.25818 -0.13338 0.10036 -0.07678 25 1PX 0.05316 0.05709 -0.18145 -0.07229 26 1PY 0.38159 0.04598 0.05708 -0.14687 27 1PZ -0.30162 -0.00848 -0.05164 0.19331 28 13 H 1S 0.03242 -0.00017 -0.15354 0.16480 29 14 H 1S 0.60045 0.14778 -0.03348 -0.13811 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.48581 2 1PX 0.10548 1.21554 3 1PY 0.11699 0.04703 1.11082 4 1PZ -0.18073 -0.20473 -0.07528 1.40571 5 2 H 1S 0.51836 -0.18425 0.65070 0.39634 0.75598 6 3 C 1S 0.00678 0.04608 0.00911 -0.04492 -0.01462 7 1PX 0.01106 0.07021 0.03903 -0.06893 -0.02032 8 1PY -0.03390 0.01606 0.00047 0.02252 0.02202 9 1PZ -0.01301 -0.01792 0.00569 -0.00005 0.01212 10 4 H 1S 0.01537 0.00158 0.01061 -0.05162 -0.01350 11 5 H 1S -0.02897 0.01318 0.00097 0.03870 0.03697 12 6 H 1S 0.03111 -0.05439 -0.03680 0.01482 -0.00587 13 7 C 1S -0.02669 -0.03440 -0.00873 0.03063 0.02363 14 1PX 0.05068 0.04736 0.00105 -0.04338 -0.05283 15 1PY -0.02352 -0.00193 0.01498 -0.03412 0.01044 16 1PZ 0.00843 -0.00800 -0.00518 -0.00782 -0.00001 17 8 H 1S -0.00178 -0.00319 -0.02036 0.06190 -0.00243 18 9 H 1S -0.01358 -0.00502 0.02552 -0.04218 0.01713 19 10 H 1S 0.04727 0.04482 -0.02336 -0.01308 -0.02016 20 11 C 1S 0.17455 -0.40628 -0.30020 -0.04115 0.00921 21 1PX 0.20445 -0.29680 -0.34106 0.02145 0.01051 22 1PY 0.36339 -0.44115 -0.19073 -0.34946 -0.16400 23 1PZ 0.03155 -0.21707 -0.20914 0.33792 0.06406 24 12 C 1S 0.21410 0.34260 -0.27397 0.15245 -0.03191 25 1PX -0.26392 -0.23851 0.27546 -0.10227 0.05346 26 1PY 0.25959 0.33649 -0.30156 0.44113 -0.08616 27 1PZ -0.19427 -0.25561 0.07861 0.31778 0.01088 28 13 H 1S -0.04483 -0.00512 0.01528 0.02932 0.08421 29 14 H 1S 0.00191 0.01726 0.05334 -0.08936 0.02434 6 7 8 9 10 6 3 C 1S 1.07939 7 1PX -0.02991 1.06847 8 1PY -0.00146 -0.00004 1.17298 9 1PZ 0.01285 0.04569 0.00692 1.15745 10 4 H 1S 0.49657 0.04372 -0.32513 0.77671 0.84093 11 5 H 1S 0.49688 -0.32610 0.77749 0.05000 0.02897 12 6 H 1S 0.49877 -0.50064 -0.48679 -0.47878 0.02928 13 7 C 1S -0.00189 -0.00348 -0.00255 0.00146 -0.00142 14 1PX 0.00271 0.00408 0.00503 -0.00375 -0.00126 15 1PY -0.00177 -0.00310 0.00048 -0.00061 -0.00420 16 1PZ -0.00056 -0.00282 0.00108 -0.00106 -0.00753 17 8 H 1S -0.00136 0.00117 -0.00513 0.00650 0.01406 18 9 H 1S -0.00077 -0.00213 0.00191 -0.00334 -0.00628 19 10 H 1S 0.00349 0.00320 0.00551 -0.00505 -0.00804 20 11 C 1S 0.23950 0.46260 0.02405 -0.18412 0.01268 21 1PX -0.39468 -0.55856 -0.03845 0.31333 0.01169 22 1PY 0.00362 -0.01702 0.12384 -0.02404 -0.01199 23 1PZ 0.17654 0.30357 -0.02073 -0.01322 0.01771 24 12 C 1S 0.01040 0.01535 0.01731 -0.01989 -0.00743 25 1PX -0.01241 -0.01005 -0.02631 0.02798 0.03348 26 1PY 0.00612 0.01858 -0.01145 0.02370 0.04984 27 1PZ -0.02490 -0.01553 -0.03746 0.04273 0.07690 28 13 H 1S -0.02339 -0.04301 0.00442 0.02648 0.03776 29 14 H 1S 0.01012 0.02057 -0.00097 -0.00520 0.01363 11 12 13 14 15 11 5 H 1S 0.84447 12 6 H 1S 0.02873 0.84048 13 7 C 1S -0.00094 0.00437 1.07540 14 1PX 0.00436 -0.00614 0.03880 1.04668 15 1PY 0.00334 0.00310 0.00029 0.00410 1.17108 16 1PZ 0.00626 0.00330 -0.01167 0.03583 -0.00240 17 8 H 1S -0.01152 -0.00375 0.49658 0.04756 -0.47513 18 9 H 1S 0.00498 0.00304 0.49684 0.24563 0.78891 19 10 H 1S 0.00833 -0.00089 0.50112 0.50792 -0.32451 20 11 C 1S 0.00956 -0.01032 0.02183 -0.03299 0.01824 21 1PX -0.00078 -0.02114 0.02284 -0.02568 0.02590 22 1PY 0.01966 -0.01517 0.01474 -0.04091 -0.01146 23 1PZ -0.01100 -0.00802 0.02581 -0.01903 0.02744 24 12 C 1S 0.01111 -0.00193 0.24236 -0.48439 0.00989 25 1PX -0.03586 -0.00318 0.40014 -0.58848 0.01251 26 1PY -0.03807 -0.02074 0.01815 -0.01335 0.11038 27 1PZ -0.06644 -0.01142 -0.15139 0.27830 0.02759 28 13 H 1S 0.04313 -0.01354 0.00384 -0.00848 -0.00365 29 14 H 1S -0.00328 -0.00321 -0.02445 0.04896 0.00834 16 17 18 19 20 16 1PZ 1.14816 17 8 H 1S -0.69522 0.84773 18 9 H 1S -0.18984 0.02835 0.84571 19 10 H 1S 0.59166 0.02605 0.02311 0.85004 20 11 C 1S 0.02416 -0.01472 0.01086 0.00189 1.10984 21 1PX 0.03724 -0.04562 0.02678 0.01909 -0.02132 22 1PY -0.03201 0.06426 -0.02438 -0.05068 -0.08211 23 1PZ 0.04339 -0.06982 0.03479 0.03213 -0.07075 24 12 C 1S 0.15102 0.01832 0.01137 -0.01957 0.01190 25 1PX 0.27625 -0.01398 -0.00233 0.03035 -0.05658 26 1PY 0.02898 0.00032 0.00945 -0.01288 -0.04714 27 1PZ 0.03864 -0.01848 -0.00110 0.02739 -0.07609 28 13 H 1S -0.00048 0.01465 -0.00511 -0.00212 0.60642 29 14 H 1S -0.02276 0.01816 0.05772 -0.00733 -0.01378 21 22 23 24 25 21 1PX 0.91071 22 1PY -0.09450 1.05759 23 1PZ -0.00600 -0.06077 1.07786 24 12 C 1S 0.04784 -0.04114 0.03598 1.10029 25 1PX -0.14331 0.21484 -0.19116 0.05167 0.88139 26 1PY -0.19780 0.24389 -0.27259 -0.03998 0.07995 27 1PZ -0.26483 0.39958 -0.37513 0.14704 -0.07523 28 13 H 1S 0.17065 -0.41340 -0.62168 0.00973 -0.00040 29 14 H 1S -0.01456 0.00675 -0.02228 0.61454 -0.24673 26 27 28 29 26 1PY 1.12235 27 1PZ 0.15281 1.07539 28 13 H 1S 0.04460 0.03539 0.84116 29 14 H 1S -0.53270 0.48735 -0.00512 0.86059 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.48581 2 1PX 0.00000 1.21554 3 1PY 0.00000 0.00000 1.11082 4 1PZ 0.00000 0.00000 0.00000 1.40571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.75598 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 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0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84447 12 6 H 1S 0.00000 0.84048 13 7 C 1S 0.00000 0.00000 1.07540 14 1PX 0.00000 0.00000 0.00000 1.04668 15 1PY 0.00000 0.00000 0.00000 0.00000 1.17108 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.91071 22 1PY 0.00000 1.05759 23 1PZ 0.00000 0.00000 1.07786 24 12 C 1S 0.00000 0.00000 0.00000 1.10029 25 1PX 0.00000 0.00000 0.00000 0.00000 0.88139 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 1.12235 27 1PZ 0.00000 1.07539 28 13 H 1S 0.00000 0.00000 0.84116 29 14 H 1S 0.00000 0.00000 0.00000 0.86059 Gross orbital populations: 1 1 1 N 1S 1.48581 2 1PX 1.21554 3 1PY 1.11082 4 1PZ 1.40571 5 2 H 1S 0.75598 6 3 C 1S 1.07939 7 1PX 1.06847 8 1PY 1.17298 9 1PZ 1.15745 10 4 H 1S 0.84093 11 5 H 1S 0.84447 12 6 H 1S 0.84048 13 7 C 1S 1.07540 14 1PX 1.04668 15 1PY 1.17108 16 1PZ 1.14816 17 8 H 1S 0.84773 18 9 H 1S 0.84571 19 10 H 1S 0.85004 20 11 C 1S 1.10984 21 1PX 0.91071 22 1PY 1.05759 23 1PZ 1.07786 24 12 C 1S 1.10029 25 1PX 0.88139 26 1PY 1.12235 27 1PZ 1.07539 28 13 H 1S 0.84116 29 14 H 1S 0.86059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.217879 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.755975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.478283 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840933 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840478 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.441328 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845714 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179423 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.841159 0.000000 14 H 0.000000 0.860586 Mulliken charges: 1 1 N -0.217879 2 H 0.244025 3 C -0.478283 4 H 0.159067 5 H 0.155532 6 H 0.159522 7 C -0.441328 8 H 0.152270 9 H 0.154286 10 H 0.149957 11 C -0.156000 12 C -0.179423 13 H 0.158841 14 H 0.139414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.026146 3 C -0.004163 7 C 0.015185 11 C 0.002841 12 C -0.040009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7675 Y= 0.2072 Z= 0.6004 Tot= 0.9962 N-N= 1.158187194690D+02 E-N=-1.941301478661D+02 KE=-1.846515520083D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182586 -1.036393 2 O -0.967706 -0.985241 3 O -0.933377 -0.939539 4 O -0.787414 -0.765386 5 O -0.742146 -0.744201 6 O -0.617455 -0.593159 7 O -0.594712 -0.563072 8 O -0.540237 -0.511123 9 O -0.518857 -0.503671 10 O -0.504226 -0.500149 11 O -0.490980 -0.484143 12 O -0.466185 -0.464124 13 O -0.460540 -0.468594 14 O -0.352932 -0.358546 15 O -0.281636 -0.315235 16 V 0.015054 -0.259112 17 V 0.117441 -0.215980 18 V 0.165544 -0.159026 19 V 0.175566 -0.149235 20 V 0.193724 -0.173140 21 V 0.205899 -0.219496 22 V 0.208886 -0.209441 23 V 0.217754 -0.225152 24 V 0.221916 -0.215487 25 V 0.229797 -0.209481 26 V 0.238712 -0.207298 27 V 0.243667 -0.224080 28 V 0.256642 -0.176463 29 V 0.258739 -0.195881 Total kinetic energy from orbitals=-1.846515520083D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|N,-0.0987449719,-0 .2034503936,0.2179201998|H,0.1944869014,-0.7354597349,1.0194182972|C,2 .1986435783,0.5631118927,-0.4801152029|H,2.3605352488,1.4384118474,0.1 668610507|H,2.6690380369,-0.2982169327,0.015158103|H,2.7533098389,0.74 45887188,-1.4101274443|C,-2.3554198109,0.8327322804,0.0811291582|H,-2. 620314718,0.9130738294,-0.9840755896|H,-2.7398964925,-0.135470454,0.43 20416636|H,-2.8993634133,1.6224681668,0.6155078809|C,0.7508731965,0.34 2635654,-0.7323415464|C,-0.889486993,0.9583697386,0.2768375347|H,0.384 4537998,0.4335199885,-1.7501602383|H,-0.477940611,1.9443113887,0.44587 26733||Version=EM64W-G09RevD.01|State=1-A|HF=0.0800783|RMSD=5.397e-009 |RMSF=7.902e-007|Dipole=0.3407968,0.0215613,0.1923793|PG=C01 [X(C4H9N1 )]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:09:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0987449719,-0.2034503936,0.2179201998 H,0,0.1944869014,-0.7354597349,1.0194182972 C,0,2.1986435783,0.5631118927,-0.4801152029 H,0,2.3605352488,1.4384118474,0.1668610507 H,0,2.6690380369,-0.2982169327,0.015158103 H,0,2.7533098389,0.7445887188,-1.4101274443 C,0,-2.3554198109,0.8327322804,0.0811291582 H,0,-2.620314718,0.9130738294,-0.9840755896 H,0,-2.7398964925,-0.135470454,0.4320416636 H,0,-2.8993634133,1.6224681668,0.6155078809 C,0,0.7508731965,0.342635654,-0.7323415464 C,0,-0.889486993,0.9583697386,0.2768375347 H,0,0.3844537998,0.4335199885,-1.7501602383 H,0,-0.477940611,1.9443113887,0.4458726733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0057 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.3867 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4066 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1004 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0993 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.098 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.486 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.4843 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 125.1551 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 124.5735 calculate D2E/DX2 analytically ! ! A3 A(11,1,12) 92.7434 calculate D2E/DX2 analytically ! ! A4 A(4,3,5) 107.1812 calculate D2E/DX2 analytically ! ! A5 A(4,3,6) 106.9903 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 111.1699 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 107.155 calculate D2E/DX2 analytically ! ! A8 A(5,3,11) 112.1548 calculate D2E/DX2 analytically ! ! A9 A(6,3,11) 111.8963 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 106.8027 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 107.4192 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 111.048 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 107.7538 calculate D2E/DX2 analytically ! ! A14 A(9,7,12) 112.2037 calculate D2E/DX2 analytically ! ! A15 A(10,7,12) 111.3643 calculate D2E/DX2 analytically ! ! A16 A(1,11,3) 122.6167 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 117.9465 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 118.396 calculate D2E/DX2 analytically ! ! A19 A(1,12,7) 118.6709 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 123.0606 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 118.2638 calculate D2E/DX2 analytically ! ! D1 D(2,1,11,3) -18.9813 calculate D2E/DX2 analytically ! ! D2 D(2,1,11,13) 149.1522 calculate D2E/DX2 analytically ! ! D3 D(12,1,11,3) 117.7883 calculate D2E/DX2 analytically ! ! D4 D(12,1,11,13) -74.0782 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,7) -96.0402 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,14) 84.7733 calculate D2E/DX2 analytically ! ! D7 D(11,1,12,7) 126.8118 calculate D2E/DX2 analytically ! ! D8 D(11,1,12,14) -52.3746 calculate D2E/DX2 analytically ! ! D9 D(4,3,11,1) -75.6873 calculate D2E/DX2 analytically ! ! D10 D(4,3,11,13) 116.2299 calculate D2E/DX2 analytically ! ! D11 D(5,3,11,1) 44.2936 calculate D2E/DX2 analytically ! ! D12 D(5,3,11,13) -123.7892 calculate D2E/DX2 analytically ! ! D13 D(6,3,11,1) 164.7502 calculate D2E/DX2 analytically ! ! D14 D(6,3,11,13) -3.3326 calculate D2E/DX2 analytically ! ! D15 D(8,7,12,1) -88.7927 calculate D2E/DX2 analytically ! ! D16 D(8,7,12,14) 90.4332 calculate D2E/DX2 analytically ! ! D17 D(9,7,12,1) 30.6548 calculate D2E/DX2 analytically ! ! D18 D(9,7,12,14) -150.1193 calculate D2E/DX2 analytically ! ! D19 D(10,7,12,1) 151.5399 calculate D2E/DX2 analytically ! ! D20 D(10,7,12,14) -29.2342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.098745 -0.203450 0.217920 2 1 0 0.194487 -0.735460 1.019418 3 6 0 2.198644 0.563112 -0.480115 4 1 0 2.360535 1.438412 0.166861 5 1 0 2.669038 -0.298217 0.015158 6 1 0 2.753310 0.744589 -1.410127 7 6 0 -2.355420 0.832732 0.081129 8 1 0 -2.620315 0.913074 -0.984076 9 1 0 -2.739896 -0.135470 0.432042 10 1 0 -2.899363 1.622468 0.615508 11 6 0 0.750873 0.342636 -0.732342 12 6 0 -0.889487 0.958370 0.276838 13 1 0 0.384454 0.433520 -1.750160 14 1 0 -0.477941 1.944311 0.445873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005693 0.000000 3 C 2.520489 2.819846 0.000000 4 H 2.957428 3.185018 1.100426 0.000000 5 H 2.776818 2.706127 1.099297 1.770330 0.000000 6 H 3.418118 3.826331 1.097958 1.767075 1.768045 7 C 2.486960 3.137138 4.596432 4.755463 5.150590 8 H 3.008278 3.828153 4.857860 5.139018 5.517513 9 H 2.650689 3.052147 5.070427 5.344327 5.427417 10 H 3.366826 3.910867 5.320930 5.282205 5.920857 11 C 1.386744 2.130849 1.486024 2.144832 2.156109 12 C 1.406617 2.143708 3.204022 3.287123 3.782934 13 H 2.124277 3.012170 2.218354 2.930815 2.978441 14 H 2.192859 2.821752 3.151074 2.896675 3.888177 6 7 8 9 10 6 H 0.000000 7 C 5.322662 0.000000 8 H 5.393120 1.100584 0.000000 9 H 5.860325 1.099263 1.766107 0.000000 10 H 6.068491 1.097779 1.771941 1.774666 0.000000 11 C 2.151909 3.248228 3.428364 3.710774 4.096205 12 C 4.020140 1.484266 2.141896 2.155131 2.143672 13 H 2.413269 3.319623 3.137753 3.853222 4.218227 14 H 3.914722 2.212142 2.774522 3.072805 2.448601 11 12 13 14 11 C 0.000000 12 C 2.021967 0.000000 13 H 1.085577 2.450941 0.000000 14 H 2.337421 1.081677 2.801567 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020612 0.795362 -0.073581 2 1 0 -0.183877 1.662423 0.393119 3 6 0 -2.284326 -0.201876 0.140064 4 1 0 -2.262785 -0.627209 1.154739 5 1 0 -2.741114 0.795171 0.215535 6 1 0 -2.964499 -0.825523 -0.454864 7 6 0 2.306503 -0.184185 -0.086137 8 1 0 2.401269 -0.795369 -0.996499 9 1 0 2.657381 0.825357 -0.343211 10 1 0 2.996204 -0.598165 0.660890 11 6 0 -0.921175 -0.150609 -0.449393 12 6 0 0.908123 -0.182214 0.411434 13 1 0 -0.718022 -0.747628 -1.333007 14 1 0 0.616414 -0.943291 1.122553 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2675013 2.4989965 2.4163407 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 0.038950402765 1.503017046342 -0.139047418182 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.347477112956 3.141524123023 0.742886742401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -4.316750009704 -0.381490761993 0.264683059696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -4.276043477597 -1.185252835384 2.182140953504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -5.179954567897 1.502654977022 0.407301851697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -5.602091786235 -1.560012409810 -0.859568766265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 4.358658057832 -0.348059233316 -0.162775221613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 4.537741081516 -1.503029708736 -1.883109663457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 5.021721641069 1.559699633390 -0.648574123240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 19 - 19 5.662005318510 -1.130368741767 1.248901938475 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 20 - 23 -1.740768891738 -0.284609237414 -0.849228899730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 1.716103732167 -0.344334052822 0.777496738928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -1.356864023569 -1.412812106905 -2.519018347968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 1.164852776465 -1.782562541958 2.121317278437 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 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8187194690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.800783200637E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=4.22D-01 Max=5.39D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.21D-02 Max=2.80D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.74D-02 Max=9.05D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.93D-03 Max=8.56D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=2.20D-04 Max=1.44D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.83D-05 Max=3.38D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=5.38D-06 Max=3.10D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=7.22D-07 Max=3.38D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 8 RMS=1.11D-07 Max=5.03D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 2 RMS=1.72D-08 Max=6.06D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=1.39D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 51.14 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18259 -0.96771 -0.93338 -0.78741 -0.74215 Alpha occ. eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51886 -0.50423 Alpha occ. eigenvalues -- -0.49098 -0.46618 -0.46054 -0.35293 -0.28164 Alpha virt. eigenvalues -- 0.01505 0.11744 0.16554 0.17557 0.19372 Alpha virt. eigenvalues -- 0.20590 0.20889 0.21775 0.22192 0.22980 Alpha virt. eigenvalues -- 0.23871 0.24367 0.25664 0.25874 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18259 -0.96771 -0.93338 -0.78741 -0.74215 1 1 N 1S 0.72964 -0.05042 -0.26546 0.24985 -0.06361 2 1PX -0.04915 -0.18309 0.04617 0.01404 0.32365 3 1PY -0.14442 0.01288 -0.07804 0.47415 -0.10215 4 1PZ 0.06681 -0.03899 -0.03296 0.17505 0.22052 5 2 H 1S 0.23749 -0.00122 -0.13259 0.37445 -0.05444 6 3 C 1S 0.11475 0.50945 0.43543 0.19000 0.16297 7 1PX 0.07201 0.05038 0.00184 -0.15127 -0.16513 8 1PY 0.02022 0.00544 -0.02046 0.04271 -0.04268 9 1PZ -0.00954 -0.02786 -0.01284 0.07934 0.11672 10 4 H 1S 0.04863 0.21664 0.19629 0.11446 0.14812 11 5 H 1S 0.05073 0.22295 0.18673 0.15069 0.09624 12 6 H 1S 0.03176 0.22248 0.20759 0.09955 0.11065 13 7 C 1S 0.08978 -0.42463 0.50939 0.13523 -0.24989 14 1PX -0.06283 0.05810 -0.01928 0.09746 -0.24223 15 1PY 0.01501 -0.00453 -0.02020 0.04221 0.00779 16 1PZ 0.00591 -0.02199 0.01727 -0.01331 0.11227 17 8 H 1S 0.03531 -0.17970 0.22958 0.05725 -0.18347 18 9 H 1S 0.04144 -0.18375 0.21558 0.10518 -0.16930 19 10 H 1S 0.02493 -0.18276 0.23712 0.08131 -0.15992 20 11 C 1S 0.35531 0.30997 0.15505 -0.38270 -0.32658 21 1PX 0.14760 -0.18463 -0.17007 -0.16895 -0.01750 22 1PY 0.12744 0.00491 -0.10033 0.11598 -0.11048 23 1PZ 0.08318 0.03865 0.01161 0.10184 0.13790 24 12 C 1S 0.32537 -0.30842 0.22239 -0.20170 0.46280 25 1PX -0.15041 -0.13508 0.19762 0.13051 -0.10677 26 1PY 0.11950 -0.02831 -0.08915 0.13886 0.02211 27 1PZ -0.06950 0.03822 -0.01993 0.02894 0.12731 28 13 H 1S 0.11029 0.10942 0.08659 -0.27615 -0.18726 29 14 H 1S 0.10902 -0.10144 0.11175 -0.15897 0.28151 6 7 8 9 10 O O O O O Eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51886 -0.50423 1 1 N 1S 0.09368 -0.01961 -0.08235 -0.07753 0.00615 2 1PX 0.36073 -0.28147 0.09639 0.05616 0.00431 3 1PY -0.26533 -0.34300 -0.10451 -0.04470 -0.14593 4 1PZ -0.15396 -0.10823 0.33992 0.02755 0.08026 5 2 H 1S -0.22474 -0.22457 -0.00795 -0.05683 -0.07971 6 3 C 1S 0.07358 0.03713 -0.00771 0.01457 -0.00803 7 1PX -0.24593 -0.06625 0.43565 0.26966 -0.24208 8 1PY -0.07456 0.22326 -0.24963 0.49421 0.04540 9 1PZ 0.04024 0.31222 0.18251 -0.15441 -0.25987 10 4 H 1S 0.07187 0.14869 0.18466 -0.22887 -0.19196 11 5 H 1S 0.05681 0.17977 -0.28160 0.23850 0.08460 12 6 H 1S 0.14721 -0.15140 -0.16310 -0.25341 0.18818 13 7 C 1S 0.01658 0.04217 0.02356 0.00561 -0.00465 14 1PX -0.01061 0.15099 0.25646 -0.22898 0.44202 15 1PY 0.19866 -0.09217 0.19484 0.33318 0.22154 16 1PZ -0.21332 -0.06045 -0.08185 0.09007 0.39423 17 8 H 1S 0.04869 0.09304 -0.00062 -0.19492 -0.29663 18 9 H 1S 0.15209 0.00173 0.20264 0.15089 0.17620 19 10 H 1S -0.14006 0.07899 0.03449 -0.14669 0.33387 20 11 C 1S -0.11605 -0.13025 0.07534 0.08547 -0.02715 21 1PX 0.14925 0.22114 -0.17774 -0.26452 0.06988 22 1PY -0.06196 0.36537 -0.19163 0.14420 0.03111 23 1PZ -0.11980 0.32469 0.30696 0.10292 -0.07518 24 12 C 1S -0.12792 -0.08528 -0.06919 0.09235 -0.04360 25 1PX -0.07905 -0.12198 -0.23591 0.19058 -0.20052 26 1PY 0.37310 -0.11487 0.18877 0.19094 0.10314 27 1PZ -0.36107 0.00231 0.07431 -0.05805 0.24009 28 13 H 1S 0.03339 -0.34344 -0.08313 -0.10520 0.01890 29 14 H 1S -0.36829 0.02094 -0.04425 -0.10991 0.06916 11 12 13 14 15 O O O O O Eigenvalues -- -0.49098 -0.46618 -0.46054 -0.35293 -0.28164 1 1 N 1S 0.03989 -0.05369 -0.05200 -0.20442 -0.00983 2 1PX -0.06917 0.13546 -0.27353 -0.37611 -0.05945 3 1PY 0.07088 0.14120 0.07843 -0.16397 -0.11307 4 1PZ -0.23769 0.09042 -0.07426 0.61817 0.07762 5 2 H 1S -0.00455 0.11711 0.05834 0.12753 -0.12977 6 3 C 1S -0.00618 -0.03734 -0.02323 -0.07397 -0.01278 7 1PX 0.04978 -0.08258 -0.15422 -0.23934 0.00417 8 1PY -0.18080 0.39170 -0.16200 0.01130 -0.07399 9 1PZ 0.42163 0.38359 -0.02533 0.03153 0.08622 10 4 H 1S 0.33571 0.13704 0.01873 -0.03419 0.11828 11 5 H 1S -0.11848 0.30364 -0.07625 0.06387 -0.09003 12 6 H 1S -0.11763 -0.30666 0.14249 0.07173 -0.01828 13 7 C 1S 0.01190 -0.02804 -0.00190 0.07422 -0.00453 14 1PX -0.14198 0.18722 -0.08187 -0.22068 -0.01907 15 1PY 0.20426 0.06365 0.53323 -0.01928 -0.08097 16 1PZ 0.46656 -0.13295 -0.30087 0.05870 -0.10848 17 8 H 1S -0.36901 0.05729 -0.04073 -0.00167 0.15019 18 9 H 1S 0.03065 0.10030 0.40489 -0.05624 -0.07114 19 10 H 1S 0.11652 -0.01125 -0.35031 -0.04233 -0.06590 20 11 C 1S 0.03527 0.02625 -0.01161 0.09606 -0.00121 21 1PX 0.13537 0.13985 0.12382 0.28017 -0.17994 22 1PY 0.03810 -0.26133 0.10374 -0.13954 0.42546 23 1PZ -0.09922 -0.29186 -0.01524 0.10634 -0.40519 24 12 C 1S -0.00349 -0.01062 0.04298 -0.03582 0.05226 25 1PX 0.30980 -0.18857 0.00251 0.17332 0.13212 26 1PY 0.01626 -0.04265 -0.23204 0.16573 0.44705 27 1PZ -0.06700 0.12107 0.15661 -0.03684 0.52155 28 13 H 1S 0.08062 0.33186 -0.01638 0.13628 0.06889 29 14 H 1S -0.10020 0.12693 0.23002 -0.23874 0.01244 16 17 18 19 20 V V V V V Eigenvalues -- 0.01505 0.11744 0.16554 0.17557 0.19372 1 1 N 1S 0.11839 0.48669 0.01099 0.02287 0.00140 2 1PX 0.05140 -0.12352 0.05740 0.29692 0.43090 3 1PY 0.09323 -0.19561 -0.09194 -0.03103 0.06701 4 1PZ -0.31989 0.23165 0.11868 0.19480 0.16956 5 2 H 1S -0.11433 -0.44201 0.04919 -0.01828 -0.06809 6 3 C 1S 0.00502 0.00513 0.20851 -0.04820 -0.01278 7 1PX -0.00077 -0.03466 0.57878 -0.12579 -0.00077 8 1PY 0.02125 -0.00634 0.03210 0.05617 0.23075 9 1PZ -0.02376 0.00368 -0.26173 0.09507 0.10758 10 4 H 1S -0.09667 0.00007 0.10307 -0.02946 -0.00581 11 5 H 1S 0.08595 0.02629 0.07712 -0.09316 -0.23651 12 6 H 1S 0.02278 -0.09061 0.08864 0.06864 0.24363 13 7 C 1S -0.00343 0.05306 -0.02349 -0.16337 0.10865 14 1PX -0.00600 -0.07211 0.08451 0.49256 -0.35434 15 1PY -0.01856 -0.00597 -0.01512 -0.04075 -0.05894 16 1PZ -0.02994 0.03132 -0.01477 -0.17089 0.16109 17 8 H 1S 0.09824 -0.02776 -0.01480 -0.10186 0.04781 18 9 H 1S -0.04239 0.05377 0.01321 -0.03257 0.13759 19 10 H 1S -0.06910 -0.06939 -0.04920 -0.11490 -0.01425 20 11 C 1S 0.08510 -0.22911 -0.33214 0.20916 0.17008 21 1PX 0.27372 -0.30453 0.52733 0.00752 0.14134 22 1PY -0.40535 -0.27415 0.04095 0.19851 0.26791 23 1PZ 0.41286 -0.11287 -0.23733 0.13846 0.12570 24 12 C 1S -0.09551 -0.23810 -0.04209 0.09603 -0.42010 25 1PX 0.27576 0.18295 0.16159 0.58651 -0.14387 26 1PY 0.26519 -0.30853 -0.10818 -0.15898 -0.17636 27 1PZ 0.50053 0.07880 0.03836 -0.11871 0.16462 28 13 H 1S -0.01849 0.08493 0.01267 0.06204 0.09047 29 14 H 1S 0.01226 0.03129 -0.02518 0.06208 0.08879 21 22 23 24 25 V V V V V Eigenvalues -- 0.20590 0.20889 0.21775 0.22192 0.22980 1 1 N 1S 0.02190 -0.01658 0.01288 0.00131 -0.02653 2 1PX -0.20585 0.15574 0.03464 0.02955 0.00439 3 1PY 0.05916 -0.03195 0.04062 -0.02130 0.16958 4 1PZ -0.06557 0.06652 0.07416 0.02859 -0.00649 5 2 H 1S -0.09000 0.03701 -0.08016 0.01413 -0.14374 6 3 C 1S 0.05540 -0.02556 -0.02564 -0.00075 0.07313 7 1PX 0.23526 0.13528 0.01377 0.00000 -0.06529 8 1PY 0.19267 -0.52742 -0.07555 -0.02800 -0.18063 9 1PZ 0.44500 0.28546 -0.06521 0.00539 -0.20346 10 4 H 1S -0.40398 -0.46745 0.03697 -0.01487 0.05757 11 5 H 1S -0.15457 0.54538 0.09246 0.02279 0.08626 12 6 H 1S 0.48300 -0.04106 -0.05328 -0.01195 -0.28369 13 7 C 1S -0.02818 0.01743 0.00971 0.00349 -0.03448 14 1PX 0.05376 -0.05853 -0.17705 0.15013 0.00780 15 1PY 0.06385 -0.06662 0.33706 0.45726 -0.07298 16 1PZ -0.06852 0.04428 -0.38297 0.41877 0.06417 17 8 H 1S -0.00954 -0.01234 -0.13154 0.60112 0.02482 18 9 H 1S -0.07856 0.08548 -0.38506 -0.39488 0.10000 19 10 H 1S 0.07411 -0.04091 0.50903 -0.21437 -0.04812 20 11 C 1S -0.25441 0.10103 -0.00634 -0.00623 -0.27894 21 1PX -0.08274 0.02084 0.05129 -0.01000 0.00784 22 1PY -0.00416 0.12583 0.06384 0.03313 0.30317 23 1PZ 0.07564 -0.05481 0.04908 0.00298 0.39304 24 12 C 1S 0.15483 -0.10668 -0.22602 -0.06696 0.07232 25 1PX -0.04098 -0.00117 0.08659 0.01162 -0.07370 26 1PY 0.08681 -0.07840 0.13150 -0.03043 0.02778 27 1PZ -0.07364 0.04036 -0.12298 -0.09370 -0.02937 28 13 H 1S 0.29388 -0.06528 0.06639 0.01974 0.64223 29 14 H 1S -0.02841 0.01573 0.37487 0.09880 -0.04784 26 27 28 29 V V V V Eigenvalues -- 0.23871 0.24367 0.25664 0.25874 1 1 N 1S -0.03669 -0.03362 0.02743 -0.02657 2 1PX -0.12170 0.01066 -0.04705 0.10649 3 1PY -0.04831 -0.20581 0.45129 -0.31622 4 1PZ -0.03890 -0.05028 0.14865 -0.13839 5 2 H 1S 0.04812 0.22929 -0.44305 0.34386 6 3 C 1S -0.13294 0.58684 0.16120 -0.12855 7 1PX 0.06041 -0.17802 -0.01642 0.00712 8 1PY 0.02448 -0.01069 -0.02121 0.00259 9 1PZ -0.01613 0.07713 0.00728 -0.01152 10 4 H 1S 0.08351 -0.38826 -0.09339 0.07487 11 5 H 1S 0.07602 -0.38363 -0.06757 0.06143 12 6 H 1S 0.11057 -0.39411 -0.09486 0.06427 13 7 C 1S 0.13284 0.03631 0.39476 0.49319 14 1PX 0.08982 -0.01553 0.14298 0.08424 15 1PY -0.25968 -0.02637 -0.00214 0.06362 16 1PZ 0.15713 -0.00031 -0.02603 -0.10243 17 8 H 1S -0.10576 -0.03528 -0.24537 -0.31731 18 9 H 1S 0.14137 0.00133 -0.26336 -0.36778 19 10 H 1S -0.32244 -0.02609 -0.27032 -0.23936 20 11 C 1S -0.06850 -0.08468 0.15457 -0.11738 21 1PX -0.05024 0.06394 0.19991 -0.14907 22 1PY -0.05033 -0.03714 0.04082 0.01906 23 1PZ 0.01175 -0.06347 -0.08486 0.09790 24 12 C 1S -0.25818 -0.13338 0.10036 -0.07678 25 1PX 0.05316 0.05709 -0.18145 -0.07229 26 1PY 0.38159 0.04598 0.05708 -0.14687 27 1PZ -0.30162 -0.00848 -0.05164 0.19331 28 13 H 1S 0.03242 -0.00017 -0.15354 0.16480 29 14 H 1S 0.60045 0.14778 -0.03348 -0.13811 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.48581 2 1PX 0.10548 1.21554 3 1PY 0.11699 0.04703 1.11082 4 1PZ -0.18073 -0.20473 -0.07528 1.40571 5 2 H 1S 0.51836 -0.18425 0.65070 0.39634 0.75598 6 3 C 1S 0.00678 0.04608 0.00911 -0.04492 -0.01462 7 1PX 0.01106 0.07021 0.03903 -0.06893 -0.02032 8 1PY -0.03390 0.01606 0.00047 0.02252 0.02202 9 1PZ -0.01301 -0.01792 0.00569 -0.00005 0.01212 10 4 H 1S 0.01537 0.00158 0.01061 -0.05162 -0.01350 11 5 H 1S -0.02897 0.01318 0.00097 0.03870 0.03697 12 6 H 1S 0.03111 -0.05439 -0.03680 0.01482 -0.00587 13 7 C 1S -0.02669 -0.03440 -0.00873 0.03063 0.02363 14 1PX 0.05068 0.04736 0.00105 -0.04338 -0.05283 15 1PY -0.02352 -0.00193 0.01498 -0.03412 0.01044 16 1PZ 0.00843 -0.00800 -0.00518 -0.00782 -0.00001 17 8 H 1S -0.00178 -0.00319 -0.02036 0.06190 -0.00243 18 9 H 1S -0.01358 -0.00502 0.02552 -0.04218 0.01713 19 10 H 1S 0.04727 0.04482 -0.02336 -0.01308 -0.02016 20 11 C 1S 0.17455 -0.40628 -0.30020 -0.04115 0.00921 21 1PX 0.20445 -0.29680 -0.34106 0.02145 0.01051 22 1PY 0.36339 -0.44115 -0.19073 -0.34946 -0.16400 23 1PZ 0.03155 -0.21707 -0.20914 0.33792 0.06406 24 12 C 1S 0.21410 0.34260 -0.27397 0.15245 -0.03191 25 1PX -0.26392 -0.23851 0.27546 -0.10227 0.05346 26 1PY 0.25959 0.33649 -0.30156 0.44113 -0.08616 27 1PZ -0.19427 -0.25561 0.07861 0.31778 0.01088 28 13 H 1S -0.04483 -0.00512 0.01528 0.02932 0.08421 29 14 H 1S 0.00191 0.01726 0.05334 -0.08936 0.02434 6 7 8 9 10 6 3 C 1S 1.07939 7 1PX -0.02991 1.06847 8 1PY -0.00146 -0.00004 1.17298 9 1PZ 0.01285 0.04569 0.00692 1.15745 10 4 H 1S 0.49657 0.04372 -0.32513 0.77671 0.84093 11 5 H 1S 0.49688 -0.32610 0.77749 0.05000 0.02897 12 6 H 1S 0.49877 -0.50064 -0.48679 -0.47878 0.02928 13 7 C 1S -0.00189 -0.00348 -0.00255 0.00146 -0.00142 14 1PX 0.00271 0.00408 0.00503 -0.00375 -0.00126 15 1PY -0.00177 -0.00310 0.00048 -0.00061 -0.00420 16 1PZ -0.00056 -0.00282 0.00108 -0.00106 -0.00753 17 8 H 1S -0.00136 0.00117 -0.00513 0.00650 0.01406 18 9 H 1S -0.00077 -0.00213 0.00191 -0.00334 -0.00628 19 10 H 1S 0.00349 0.00320 0.00551 -0.00505 -0.00804 20 11 C 1S 0.23950 0.46260 0.02405 -0.18412 0.01268 21 1PX -0.39468 -0.55856 -0.03845 0.31333 0.01169 22 1PY 0.00362 -0.01702 0.12384 -0.02404 -0.01199 23 1PZ 0.17654 0.30357 -0.02073 -0.01322 0.01771 24 12 C 1S 0.01040 0.01535 0.01731 -0.01989 -0.00743 25 1PX -0.01241 -0.01005 -0.02631 0.02798 0.03348 26 1PY 0.00612 0.01858 -0.01145 0.02370 0.04984 27 1PZ -0.02490 -0.01553 -0.03746 0.04273 0.07690 28 13 H 1S -0.02339 -0.04301 0.00442 0.02648 0.03776 29 14 H 1S 0.01012 0.02057 -0.00097 -0.00520 0.01363 11 12 13 14 15 11 5 H 1S 0.84447 12 6 H 1S 0.02873 0.84048 13 7 C 1S -0.00094 0.00437 1.07540 14 1PX 0.00436 -0.00614 0.03880 1.04668 15 1PY 0.00334 0.00310 0.00029 0.00410 1.17108 16 1PZ 0.00626 0.00330 -0.01167 0.03583 -0.00240 17 8 H 1S -0.01152 -0.00375 0.49658 0.04756 -0.47513 18 9 H 1S 0.00498 0.00304 0.49684 0.24563 0.78891 19 10 H 1S 0.00833 -0.00089 0.50112 0.50792 -0.32451 20 11 C 1S 0.00956 -0.01032 0.02183 -0.03299 0.01824 21 1PX -0.00078 -0.02114 0.02284 -0.02568 0.02590 22 1PY 0.01966 -0.01517 0.01474 -0.04091 -0.01146 23 1PZ -0.01100 -0.00802 0.02581 -0.01903 0.02744 24 12 C 1S 0.01111 -0.00193 0.24236 -0.48439 0.00989 25 1PX -0.03586 -0.00318 0.40014 -0.58848 0.01251 26 1PY -0.03807 -0.02074 0.01815 -0.01335 0.11038 27 1PZ -0.06644 -0.01142 -0.15139 0.27830 0.02759 28 13 H 1S 0.04313 -0.01354 0.00384 -0.00848 -0.00365 29 14 H 1S -0.00328 -0.00321 -0.02445 0.04896 0.00834 16 17 18 19 20 16 1PZ 1.14816 17 8 H 1S -0.69522 0.84773 18 9 H 1S -0.18984 0.02835 0.84571 19 10 H 1S 0.59166 0.02605 0.02311 0.85004 20 11 C 1S 0.02416 -0.01472 0.01086 0.00189 1.10984 21 1PX 0.03724 -0.04562 0.02678 0.01909 -0.02132 22 1PY -0.03201 0.06426 -0.02438 -0.05068 -0.08211 23 1PZ 0.04339 -0.06982 0.03479 0.03213 -0.07075 24 12 C 1S 0.15102 0.01832 0.01137 -0.01957 0.01190 25 1PX 0.27625 -0.01398 -0.00233 0.03035 -0.05658 26 1PY 0.02898 0.00032 0.00945 -0.01288 -0.04714 27 1PZ 0.03864 -0.01848 -0.00110 0.02739 -0.07609 28 13 H 1S -0.00048 0.01465 -0.00511 -0.00212 0.60642 29 14 H 1S -0.02276 0.01816 0.05772 -0.00733 -0.01378 21 22 23 24 25 21 1PX 0.91071 22 1PY -0.09450 1.05759 23 1PZ -0.00600 -0.06077 1.07786 24 12 C 1S 0.04784 -0.04114 0.03598 1.10029 25 1PX -0.14331 0.21484 -0.19116 0.05167 0.88139 26 1PY -0.19780 0.24389 -0.27259 -0.03998 0.07995 27 1PZ -0.26483 0.39958 -0.37513 0.14704 -0.07523 28 13 H 1S 0.17065 -0.41340 -0.62168 0.00973 -0.00040 29 14 H 1S -0.01456 0.00675 -0.02228 0.61454 -0.24673 26 27 28 29 26 1PY 1.12235 27 1PZ 0.15281 1.07539 28 13 H 1S 0.04460 0.03539 0.84116 29 14 H 1S -0.53270 0.48735 -0.00512 0.86059 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.48581 2 1PX 0.00000 1.21554 3 1PY 0.00000 0.00000 1.11082 4 1PZ 0.00000 0.00000 0.00000 1.40571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.75598 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.07939 7 1PX 0.00000 1.06847 8 1PY 0.00000 0.00000 1.17298 9 1PZ 0.00000 0.00000 0.00000 1.15745 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84093 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84447 12 6 H 1S 0.00000 0.84048 13 7 C 1S 0.00000 0.00000 1.07540 14 1PX 0.00000 0.00000 0.00000 1.04668 15 1PY 0.00000 0.00000 0.00000 0.00000 1.17108 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.14816 17 8 H 1S 0.00000 0.84773 18 9 H 1S 0.00000 0.00000 0.84571 19 10 H 1S 0.00000 0.00000 0.00000 0.85004 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.10984 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.91071 22 1PY 0.00000 1.05759 23 1PZ 0.00000 0.00000 1.07786 24 12 C 1S 0.00000 0.00000 0.00000 1.10029 25 1PX 0.00000 0.00000 0.00000 0.00000 0.88139 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 1.12235 27 1PZ 0.00000 1.07539 28 13 H 1S 0.00000 0.00000 0.84116 29 14 H 1S 0.00000 0.00000 0.00000 0.86059 Gross orbital populations: 1 1 1 N 1S 1.48581 2 1PX 1.21554 3 1PY 1.11082 4 1PZ 1.40571 5 2 H 1S 0.75598 6 3 C 1S 1.07939 7 1PX 1.06847 8 1PY 1.17298 9 1PZ 1.15745 10 4 H 1S 0.84093 11 5 H 1S 0.84447 12 6 H 1S 0.84048 13 7 C 1S 1.07540 14 1PX 1.04668 15 1PY 1.17108 16 1PZ 1.14816 17 8 H 1S 0.84773 18 9 H 1S 0.84571 19 10 H 1S 0.85004 20 11 C 1S 1.10984 21 1PX 0.91071 22 1PY 1.05759 23 1PZ 1.07786 24 12 C 1S 1.10029 25 1PX 0.88139 26 1PY 1.12235 27 1PZ 1.07539 28 13 H 1S 0.84116 29 14 H 1S 0.86059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.217879 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.755975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.478283 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840933 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840478 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.441328 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845714 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850043 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179423 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.841159 0.000000 14 H 0.000000 0.860586 Mulliken charges: 1 1 N -0.217879 2 H 0.244025 3 C -0.478283 4 H 0.159067 5 H 0.155532 6 H 0.159522 7 C -0.441328 8 H 0.152270 9 H 0.154286 10 H 0.149957 11 C -0.156000 12 C -0.179423 13 H 0.158841 14 H 0.139414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.026146 3 C -0.004163 7 C 0.015185 11 C 0.002841 12 C -0.040009 APT charges: 1 1 N -0.240076 2 H 0.234016 3 C -0.598938 4 H 0.168497 5 H 0.177894 6 H 0.207087 7 C -0.583924 8 H 0.156385 9 H 0.173429 10 H 0.189231 11 C -0.024655 12 C -0.010710 13 H 0.071596 14 H 0.080146 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.006060 3 C -0.045460 7 C -0.064878 11 C 0.046941 12 C 0.069436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7675 Y= 0.2072 Z= 0.6004 Tot= 0.9962 N-N= 1.158187194690D+02 E-N=-1.941301478651D+02 KE=-1.846515520126D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182586 -1.036393 2 O -0.967706 -0.985241 3 O -0.933377 -0.939539 4 O -0.787414 -0.765386 5 O -0.742146 -0.744201 6 O -0.617455 -0.593159 7 O -0.594712 -0.563072 8 O -0.540237 -0.511123 9 O -0.518857 -0.503671 10 O -0.504226 -0.500149 11 O -0.490980 -0.484143 12 O -0.466185 -0.464124 13 O -0.460540 -0.468594 14 O -0.352932 -0.358546 15 O -0.281636 -0.315235 16 V 0.015054 -0.259112 17 V 0.117441 -0.215980 18 V 0.165544 -0.159026 19 V 0.175566 -0.149235 20 V 0.193724 -0.173140 21 V 0.205899 -0.219496 22 V 0.208886 -0.209441 23 V 0.217754 -0.225152 24 V 0.221916 -0.215487 25 V 0.229797 -0.209481 26 V 0.238712 -0.207298 27 V 0.243667 -0.224080 28 V 0.256642 -0.176463 29 V 0.258739 -0.195881 Total kinetic energy from orbitals=-1.846515520126D+01 Exact polarizability: 89.987 -0.663 33.445 17.941 -0.753 29.977 Approx polarizability: 54.918 0.229 23.433 12.747 -0.161 20.745 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -533.7648 -1.4191 -1.2488 -0.4746 0.2122 0.5403 Low frequencies --- 1.4911 47.9081 65.7572 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.6602623 20.4398450 15.0898321 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -533.7648 47.9081 65.7572 Red. masses -- 2.8705 1.0450 1.0960 Frc consts -- 0.4819 0.0014 0.0028 IR Inten -- 83.8309 0.1131 0.2761 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.22 -0.06 0.00 0.00 -0.04 0.00 -0.01 -0.06 2 1 -0.25 -0.08 0.40 0.00 0.03 -0.08 0.00 0.03 -0.13 3 6 0.11 -0.07 0.03 0.00 0.00 0.01 0.00 0.01 0.02 4 1 0.03 -0.03 0.04 -0.05 -0.52 -0.20 -0.01 -0.06 -0.01 5 1 0.14 -0.05 -0.04 0.21 0.05 0.53 0.06 0.03 0.08 6 1 0.12 -0.06 0.01 -0.15 0.43 -0.28 -0.04 0.08 -0.02 7 6 -0.12 -0.07 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 8 1 -0.06 -0.04 -0.03 0.02 -0.12 0.09 -0.13 0.45 -0.30 9 1 -0.15 -0.05 0.00 -0.02 -0.03 -0.12 0.18 0.07 0.52 10 1 -0.13 -0.05 0.00 0.01 0.11 0.07 -0.07 -0.51 -0.20 11 6 0.17 -0.07 0.04 0.00 -0.02 0.00 0.00 -0.04 0.01 12 6 -0.17 -0.07 -0.02 0.00 0.03 0.01 0.00 0.03 0.02 13 1 -0.01 0.33 -0.28 0.00 -0.06 0.04 0.00 -0.11 0.06 14 1 -0.04 0.35 0.46 0.00 0.07 0.05 0.00 0.09 0.08 4 5 6 A A A Frequencies -- 168.4393 272.3010 413.0590 Red. masses -- 2.3824 2.4665 3.0085 Frc consts -- 0.0398 0.1078 0.3024 IR Inten -- 7.6024 4.8620 5.8133 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.11 0.01 -0.09 0.00 0.00 0.09 -0.02 2 1 0.05 -0.03 -0.03 -0.07 -0.18 0.14 0.08 0.05 0.09 3 6 0.06 -0.01 0.15 0.01 0.17 -0.01 -0.16 -0.03 -0.03 4 1 0.32 -0.01 0.15 -0.17 0.24 0.02 -0.49 -0.05 -0.04 5 1 0.02 -0.04 0.26 0.28 0.31 -0.10 -0.17 -0.03 -0.17 6 1 -0.04 -0.06 0.31 -0.14 0.33 -0.01 0.01 -0.01 -0.26 7 6 0.04 0.03 0.16 -0.02 0.17 -0.01 0.15 -0.03 0.03 8 1 0.30 0.06 0.17 0.17 0.26 -0.04 0.44 -0.02 0.07 9 1 0.04 0.06 0.28 -0.29 0.28 0.06 0.24 -0.03 0.18 10 1 -0.11 0.05 0.32 0.07 0.32 -0.01 -0.08 -0.05 0.25 11 6 -0.06 0.06 -0.13 0.05 -0.17 0.04 -0.02 -0.03 0.24 12 6 -0.07 -0.08 -0.14 -0.04 -0.17 -0.03 0.02 -0.02 -0.25 13 1 -0.20 0.18 -0.23 -0.06 -0.10 -0.03 -0.12 0.07 0.13 14 1 -0.15 -0.17 -0.27 0.08 -0.11 0.07 0.13 0.15 0.00 7 8 9 A A A Frequencies -- 485.3556 582.8209 677.9847 Red. masses -- 1.9901 1.9401 1.2578 Frc consts -- 0.2762 0.3883 0.3406 IR Inten -- 23.9873 121.0504 22.0497 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.02 -0.05 -0.09 0.00 0.16 0.03 0.06 -0.06 2 1 0.51 0.26 -0.46 0.24 0.46 -0.66 -0.07 -0.05 0.13 3 6 -0.04 -0.05 -0.01 0.10 0.01 -0.01 0.04 0.00 0.00 4 1 -0.04 -0.13 -0.04 0.14 0.05 0.00 -0.07 -0.02 0.00 5 1 -0.23 -0.15 0.02 0.17 0.04 -0.01 0.02 -0.01 -0.05 6 1 0.13 -0.15 -0.11 0.05 0.03 0.03 0.11 0.00 -0.09 7 6 -0.08 0.06 -0.01 -0.04 -0.01 0.00 -0.06 0.00 0.01 8 1 -0.03 0.14 -0.06 0.03 -0.05 0.03 -0.08 -0.01 0.01 9 1 -0.29 0.15 0.01 0.06 -0.05 0.04 -0.03 -0.01 0.00 10 1 0.06 0.17 -0.08 -0.17 -0.05 0.10 -0.08 -0.01 0.02 11 6 -0.01 0.12 0.07 0.08 -0.04 0.00 0.04 -0.01 0.08 12 6 -0.06 -0.13 0.04 -0.09 0.01 -0.13 -0.03 0.02 0.01 13 1 -0.02 0.03 0.11 0.22 -0.18 0.13 0.14 -0.28 0.27 14 1 -0.07 0.02 0.18 -0.02 0.03 -0.06 -0.22 -0.53 -0.64 10 11 12 A A A Frequencies -- 748.5540 982.4764 992.8093 Red. masses -- 1.1687 1.3741 1.3935 Frc consts -- 0.3858 0.7815 0.8092 IR Inten -- 141.6575 31.8997 4.1410 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.00 0.01 -0.08 -0.01 -0.06 -0.03 -0.01 2 1 -0.13 -0.15 0.28 -0.03 -0.14 0.11 -0.17 0.02 -0.15 3 6 0.01 0.02 -0.01 0.06 0.08 0.03 0.06 0.07 0.03 4 1 0.20 -0.04 -0.03 -0.03 -0.14 -0.07 -0.05 -0.10 -0.05 5 1 -0.12 -0.06 0.09 -0.33 -0.13 0.04 -0.25 -0.10 0.03 6 1 0.03 -0.06 0.05 0.44 -0.12 -0.27 0.37 -0.09 -0.23 7 6 0.00 -0.02 -0.01 -0.05 0.10 0.01 -0.01 -0.09 -0.08 8 1 0.18 0.04 -0.02 -0.31 -0.16 0.12 0.59 0.12 -0.10 9 1 -0.09 0.04 0.08 0.38 -0.13 -0.13 -0.26 0.12 0.25 10 1 -0.03 0.04 0.06 -0.29 -0.18 0.10 -0.10 0.16 0.16 11 6 -0.02 0.08 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 12 6 0.00 -0.06 -0.04 0.00 -0.01 -0.05 0.02 0.04 0.07 13 1 0.26 -0.59 0.47 -0.15 0.00 -0.03 -0.12 0.12 -0.11 14 1 0.05 0.21 0.24 0.15 0.06 0.10 -0.05 -0.04 -0.03 13 14 15 A A A Frequencies -- 1002.8619 1007.0714 1130.5359 Red. masses -- 1.3943 1.4538 2.6415 Frc consts -- 0.8262 0.8687 1.9891 IR Inten -- 43.4696 5.9074 18.1459 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.02 0.00 -0.01 0.03 -0.01 -0.05 -0.09 -0.04 2 1 -0.13 0.05 -0.09 -0.06 0.03 -0.04 0.36 -0.17 0.32 3 6 0.05 0.03 0.05 -0.06 0.09 -0.10 0.15 -0.03 -0.11 4 1 -0.23 -0.05 0.00 0.67 -0.10 -0.13 0.31 0.06 -0.04 5 1 -0.11 -0.04 -0.07 -0.38 -0.14 0.36 0.37 0.11 -0.07 6 1 0.30 -0.01 -0.24 -0.08 -0.19 0.24 0.04 0.00 0.00 7 6 0.09 -0.04 0.10 0.04 -0.01 0.03 -0.13 -0.06 0.08 8 1 -0.32 0.07 -0.06 -0.09 0.02 -0.01 -0.14 0.07 -0.02 9 1 -0.26 0.04 -0.12 -0.05 0.00 -0.04 -0.44 0.10 0.09 10 1 0.59 0.05 -0.39 0.17 0.01 -0.11 0.04 0.06 -0.02 11 6 -0.01 0.01 -0.02 0.04 -0.08 0.08 -0.11 0.05 0.16 12 6 -0.02 -0.03 -0.05 -0.01 -0.01 -0.01 0.10 0.09 -0.11 13 1 -0.06 -0.07 0.03 -0.04 0.10 -0.06 -0.09 0.21 0.01 14 1 -0.11 0.04 -0.01 0.00 -0.08 -0.08 0.06 0.20 0.02 16 17 18 A A A Frequencies -- 1167.6445 1234.6937 1244.2472 Red. masses -- 3.4997 1.0443 1.0619 Frc consts -- 2.8113 0.9380 0.9686 IR Inten -- 15.3458 23.0129 24.4609 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 0.01 -0.08 -0.02 0.00 -0.02 0.01 0.00 0.01 2 1 -0.12 0.05 -0.12 0.10 -0.01 0.04 -0.01 0.00 0.01 3 6 0.16 -0.04 -0.10 -0.02 -0.02 -0.04 0.00 0.00 -0.01 4 1 0.29 0.10 -0.02 -0.20 0.54 0.22 -0.05 0.03 0.01 5 1 0.39 0.11 -0.09 0.05 -0.03 0.65 0.06 0.02 0.09 6 1 0.06 0.04 -0.06 0.20 -0.11 -0.16 0.05 -0.08 0.02 7 6 0.18 0.07 -0.09 0.00 0.01 0.00 0.02 -0.06 0.02 8 1 0.18 -0.12 0.06 0.02 -0.05 0.03 -0.20 0.56 -0.40 9 1 0.53 -0.12 -0.10 -0.01 0.01 0.01 0.19 -0.17 -0.33 10 1 0.05 -0.11 -0.06 0.01 -0.04 -0.03 -0.12 0.37 0.35 11 6 -0.13 0.11 0.15 0.00 -0.01 -0.01 -0.01 0.00 0.00 12 6 -0.14 -0.15 0.15 0.00 -0.01 0.00 -0.01 0.00 0.00 13 1 -0.17 0.09 0.10 0.29 0.10 -0.03 -0.06 -0.03 0.01 14 1 -0.09 -0.15 0.10 -0.01 0.00 0.00 -0.05 0.01 0.00 19 20 21 A A A Frequencies -- 1246.1930 1247.7799 1259.4316 Red. masses -- 1.0580 1.0574 1.1476 Frc consts -- 0.9680 0.9700 1.0725 IR Inten -- 38.5712 51.1017 14.2207 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 2 1 -0.01 0.00 -0.01 -0.04 0.00 -0.02 0.47 -0.02 0.21 3 6 0.00 0.00 0.00 0.01 -0.06 0.03 0.00 0.04 0.05 4 1 -0.01 -0.03 -0.01 0.37 0.36 0.17 0.02 -0.19 -0.05 5 1 0.01 0.01 0.00 -0.34 -0.17 -0.14 -0.17 -0.03 -0.20 6 1 0.01 -0.03 0.02 -0.16 0.56 -0.42 -0.02 0.08 0.00 7 6 0.00 0.03 0.06 0.00 -0.01 0.01 0.02 0.00 -0.01 8 1 0.39 0.19 -0.05 -0.01 0.07 -0.05 0.03 0.05 -0.04 9 1 -0.26 -0.06 -0.62 -0.01 -0.02 -0.06 0.11 -0.04 -0.04 10 1 -0.18 -0.54 -0.11 -0.03 0.01 0.04 0.02 0.05 0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.04 0.00 12 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 13 1 0.00 0.00 0.00 -0.05 0.00 0.00 0.70 0.24 -0.05 14 1 -0.11 0.03 -0.01 0.04 -0.01 0.00 -0.17 0.04 0.00 22 23 24 A A A Frequencies -- 1287.7768 1310.9580 1333.3271 Red. masses -- 1.0983 1.2195 1.2758 Frc consts -- 1.0732 1.2349 1.3363 IR Inten -- 15.8547 2.5761 157.1285 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.01 0.04 -0.01 0.04 0.00 -0.01 0.00 0.00 2 1 0.28 -0.03 0.19 0.60 0.04 0.27 0.05 0.01 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.14 0.00 -0.06 4 1 0.04 0.05 0.01 0.00 0.01 0.00 -0.50 0.03 -0.02 5 1 -0.02 -0.02 0.05 0.00 -0.01 0.03 -0.46 -0.27 0.14 6 1 0.03 0.00 -0.05 0.07 -0.03 -0.05 -0.42 0.17 0.38 7 6 0.01 0.02 -0.03 0.02 -0.02 0.00 0.04 0.00 -0.01 8 1 0.09 -0.06 0.03 0.15 0.04 -0.01 -0.11 -0.03 0.00 9 1 0.13 0.00 0.06 0.00 -0.03 -0.03 -0.13 0.06 0.01 10 1 0.07 0.04 -0.06 0.10 -0.01 -0.08 -0.10 -0.05 0.08 11 6 0.00 -0.05 -0.02 -0.01 -0.04 -0.05 -0.01 0.00 0.01 12 6 -0.01 0.03 0.00 -0.09 0.05 0.03 -0.01 0.00 0.01 13 1 -0.35 -0.17 0.01 -0.35 -0.23 0.02 -0.09 -0.02 0.00 14 1 -0.77 0.27 -0.03 0.53 -0.20 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1336.5014 1405.0224 1516.9550 Red. masses -- 1.2875 5.0826 7.5930 Frc consts -- 1.3550 5.9116 10.2946 IR Inten -- 42.0730 23.0945 37.0623 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 0.31 -0.08 0.10 -0.07 -0.36 -0.06 2 1 0.11 0.01 0.05 -0.55 -0.17 -0.04 -0.03 -0.47 0.19 3 6 -0.03 0.00 0.01 0.09 0.01 -0.03 -0.11 -0.04 0.03 4 1 0.13 -0.01 0.00 0.06 0.00 0.00 -0.08 0.04 0.03 5 1 0.11 0.06 -0.03 -0.01 -0.01 -0.01 0.03 0.02 0.03 6 1 0.12 -0.05 -0.11 0.08 0.00 -0.08 -0.21 0.05 0.17 7 6 0.15 0.00 -0.05 0.09 -0.02 -0.03 0.10 -0.02 -0.02 8 1 -0.45 -0.12 -0.01 0.14 0.00 0.00 0.11 0.05 -0.03 9 1 -0.54 0.25 0.06 -0.08 0.05 0.03 -0.05 0.01 -0.03 10 1 -0.41 -0.18 0.34 0.15 0.00 -0.13 0.13 0.01 -0.11 11 6 0.00 -0.01 -0.01 -0.27 -0.10 0.02 0.43 0.29 0.09 12 6 -0.02 0.00 0.02 -0.30 0.20 -0.07 -0.31 0.20 -0.04 13 1 -0.02 -0.03 0.00 0.45 0.12 0.04 0.01 0.14 0.03 14 1 -0.05 0.01 -0.01 0.10 0.05 -0.02 -0.07 0.09 -0.03 28 29 30 A A A Frequencies -- 2684.2718 2684.7184 2692.3877 Red. masses -- 1.0842 1.0847 1.0833 Frc consts -- 4.6025 4.6064 4.6267 IR Inten -- 47.8999 49.7309 36.3551 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.03 0.05 -0.06 -0.02 -0.06 -0.05 4 1 0.00 0.02 -0.04 -0.01 -0.29 0.74 -0.01 -0.13 0.22 5 1 -0.01 0.03 0.00 0.24 -0.51 -0.08 -0.28 0.53 0.02 6 1 -0.01 -0.01 -0.01 0.10 0.13 0.07 0.47 0.40 0.38 7 6 -0.02 -0.06 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.10 0.45 0.69 -0.01 0.03 0.04 0.00 0.01 0.01 9 1 0.15 0.41 -0.15 0.01 0.02 -0.01 -0.02 -0.05 0.01 10 1 0.19 -0.14 0.17 0.01 -0.01 0.01 0.04 -0.02 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.03 -0.11 -0.15 14 1 0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 0.03 -0.03 31 32 33 A A A Frequencies -- 2695.2326 2735.4047 2747.2662 Red. masses -- 1.0836 1.0683 1.0678 Frc consts -- 4.6378 4.7096 4.7482 IR Inten -- 30.8672 198.6745 54.3518 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.03 0.15 0.07 3 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 4 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.02 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 6 1 -0.05 -0.04 -0.04 0.09 0.08 0.07 -0.12 -0.10 -0.09 7 6 -0.02 0.06 -0.05 -0.01 0.01 -0.01 0.00 0.01 0.00 8 1 -0.02 0.09 0.07 0.00 -0.03 -0.06 0.00 -0.01 -0.02 9 1 -0.24 -0.59 0.13 -0.02 -0.03 0.01 -0.01 -0.03 0.01 10 1 0.47 -0.25 0.47 0.15 -0.08 0.16 0.05 -0.03 0.05 11 6 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.04 0.05 12 6 -0.01 -0.01 0.01 0.02 0.04 -0.04 0.01 0.02 -0.02 13 1 0.00 0.00 -0.01 -0.07 0.24 0.36 0.14 -0.48 -0.69 14 1 0.05 0.15 -0.14 -0.21 -0.59 0.57 -0.12 -0.32 0.30 34 35 36 A A A Frequencies -- 2783.0247 2784.3501 2805.0147 Red. masses -- 1.0322 1.0317 1.0713 Frc consts -- 4.7105 4.7126 4.9662 IR Inten -- 63.7604 19.0986 119.6481 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 2 1 0.01 -0.02 -0.01 0.03 -0.12 -0.06 -0.18 0.86 0.42 3 6 -0.01 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 4 1 -0.01 0.07 -0.15 0.02 -0.20 0.47 0.00 -0.02 0.05 5 1 0.07 -0.16 -0.01 -0.22 0.48 0.03 -0.03 0.06 0.00 6 1 0.11 0.10 0.10 -0.36 -0.33 -0.32 -0.03 -0.03 -0.03 7 6 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.28 -0.42 0.01 -0.09 -0.14 0.00 -0.02 -0.03 9 1 0.18 0.52 -0.13 0.06 0.17 -0.04 0.01 0.04 -0.01 10 1 0.34 -0.21 0.38 0.11 -0.07 0.12 0.03 -0.02 0.03 11 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.05 -0.07 -0.02 0.05 0.07 -0.02 0.10 0.14 14 1 0.04 0.10 -0.09 0.00 0.01 -0.01 0.01 0.04 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 104.51664 722.18638 746.89021 X 0.99996 -0.00027 -0.00889 Y 0.00094 0.99718 0.07510 Z 0.00885 -0.07510 0.99714 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.82871 0.11993 0.11597 Rotational constants (GHZ): 17.26750 2.49900 2.41634 1 imaginary frequencies ignored. Zero-point vibrational energy 291770.0 (Joules/Mol) 69.73471 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.93 94.61 242.35 391.78 594.30 (Kelvin) 698.32 838.55 975.47 1077.00 1413.56 1428.43 1442.89 1448.95 1626.59 1679.98 1776.45 1790.19 1792.99 1795.27 1812.04 1852.82 1886.17 1918.36 1922.93 2021.51 2182.56 3862.06 3862.71 3873.74 3877.83 3935.63 3952.70 4004.15 4006.05 4035.79 Zero-point correction= 0.111129 (Hartree/Particle) Thermal correction to Energy= 0.117904 Thermal correction to Enthalpy= 0.118848 Thermal correction to Gibbs Free Energy= 0.080404 Sum of electronic and zero-point Energies= 0.191208 Sum of electronic and thermal Energies= 0.197982 Sum of electronic and thermal Enthalpies= 0.198926 Sum of electronic and thermal Free Energies= 0.160482 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.986 22.551 80.912 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.536 Vibrational 72.208 16.590 16.675 Vibration 1 0.595 1.978 4.902 Vibration 2 0.597 1.971 4.277 Vibration 3 0.625 1.881 2.453 Vibration 4 0.675 1.724 1.582 Vibration 5 0.777 1.442 0.916 Vibration 6 0.841 1.283 0.696 Vibration 7 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.103955D-36 -36.983153 -85.156857 Total V=0 0.135731D+15 14.132680 32.541698 Vib (Bot) 0.519323D-49 -49.284562 -113.481898 Vib (Bot) 1 0.431585D+01 0.635066 1.462294 Vib (Bot) 2 0.313818D+01 0.496678 1.143643 Vib (Bot) 3 0.119704D+01 0.078108 0.179850 Vib (Bot) 4 0.708900D+00 -0.149415 -0.344041 Vib (Bot) 5 0.427340D+00 -0.369227 -0.850176 Vib (Bot) 6 0.342999D+00 -0.464707 -1.070027 Vib (Bot) 7 0.260717D+00 -0.583830 -1.344319 Vib (V=0) 0.678064D+02 1.831271 4.216657 Vib (V=0) 1 0.484472D+01 0.685268 1.577889 Vib (V=0) 2 0.367776D+01 0.565584 1.302304 Vib (V=0) 3 0.179727D+01 0.254612 0.586267 Vib (V=0) 4 0.136749D+01 0.135924 0.312977 Vib (V=0) 5 0.115774D+01 0.063610 0.146468 Vib (V=0) 6 0.110634D+01 0.043889 0.101058 Vib (V=0) 7 0.106389D+01 0.026897 0.061933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.849948D+05 4.929392 11.350345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001836 0.000001661 -0.000000182 2 1 0.000000097 0.000000503 -0.000001702 3 6 -0.000000100 0.000000610 0.000000083 4 1 0.000000134 0.000000089 -0.000000056 5 1 -0.000000485 -0.000000089 -0.000000066 6 1 0.000000144 -0.000000042 -0.000000060 7 6 -0.000000017 0.000000347 -0.000000268 8 1 0.000000008 0.000000116 -0.000000016 9 1 0.000000090 0.000000057 0.000000041 10 1 0.000000002 -0.000000079 0.000000057 11 6 -0.000000951 -0.000002098 0.000001966 12 6 -0.000001831 -0.000000720 0.000001278 13 1 0.000000456 -0.000000088 -0.000000682 14 1 0.000000617 -0.000000265 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001941 RMS 0.000000551 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09260 0.00015 0.00027 0.00876 0.01461 Eigenvalues --- 0.01793 0.03247 0.04514 0.04531 0.04591 Eigenvalues --- 0.04599 0.07133 0.09929 0.10474 0.10822 Eigenvalues --- 0.11034 0.11475 0.11631 0.12154 0.12382 Eigenvalues --- 0.13417 0.14613 0.16748 0.25926 0.25944 Eigenvalues --- 0.26092 0.26198 0.27250 0.27544 0.27951 Eigenvalues --- 0.27985 0.28631 0.41894 0.43449 0.52328 Eigenvalues --- 0.67425 Eigenvectors required to have negative eigenvalues: A3 D6 D4 D5 D3 1 -0.57377 -0.40034 -0.37287 -0.32119 -0.30671 A1 D8 D7 R2 A2 1 0.24334 -0.21052 -0.13138 0.08354 0.08060 Angle between quadratic step and forces= 86.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018532 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 R2 2.62057 0.00000 0.00000 0.00000 0.00000 2.62056 R3 2.65812 0.00000 0.00000 0.00000 0.00000 2.65812 R4 2.07950 0.00000 0.00000 0.00000 0.00000 2.07951 R5 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 R6 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R7 2.80818 0.00000 0.00000 0.00000 0.00000 2.80818 R8 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 R9 2.07731 0.00000 0.00000 0.00000 0.00000 2.07730 R10 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R11 2.80486 0.00000 0.00000 0.00000 0.00000 2.80485 R12 2.05144 0.00000 0.00000 0.00000 0.00000 2.05145 R13 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 A1 2.18437 0.00000 0.00000 -0.00001 -0.00001 2.18436 A2 2.17422 0.00000 0.00000 0.00000 0.00000 2.17422 A3 1.61868 0.00000 0.00000 0.00000 0.00000 1.61868 A4 1.87067 0.00000 0.00000 0.00000 0.00000 1.87067 A5 1.86733 0.00000 0.00000 0.00000 0.00000 1.86733 A6 1.94028 0.00000 0.00000 -0.00001 -0.00001 1.94027 A7 1.87021 0.00000 0.00000 0.00000 0.00000 1.87021 A8 1.95747 0.00000 0.00000 0.00001 0.00001 1.95748 A9 1.95296 0.00000 0.00000 0.00000 0.00000 1.95296 A10 1.86406 0.00000 0.00000 0.00000 0.00000 1.86406 A11 1.87482 0.00000 0.00000 0.00000 0.00000 1.87482 A12 1.93815 0.00000 0.00000 0.00000 0.00000 1.93815 A13 1.88066 0.00000 0.00000 0.00000 0.00000 1.88066 A14 1.95832 0.00000 0.00000 0.00000 0.00000 1.95833 A15 1.94367 0.00000 0.00000 0.00000 0.00000 1.94367 A16 2.14007 0.00000 0.00000 0.00000 0.00000 2.14007 A17 2.05855 0.00000 0.00000 0.00001 0.00001 2.05856 A18 2.06640 0.00000 0.00000 -0.00001 -0.00001 2.06639 A19 2.07120 0.00000 0.00000 0.00001 0.00001 2.07121 A20 2.14781 0.00000 0.00000 -0.00001 -0.00001 2.14780 A21 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 D1 -0.33129 0.00000 0.00000 -0.00002 -0.00002 -0.33131 D2 2.60320 0.00000 0.00000 -0.00001 -0.00001 2.60318 D3 2.05579 0.00000 0.00000 -0.00003 -0.00003 2.05577 D4 -1.29291 0.00000 0.00000 -0.00002 -0.00002 -1.29292 D5 -1.67622 0.00000 0.00000 -0.00002 -0.00002 -1.67624 D6 1.47957 0.00000 0.00000 -0.00001 -0.00001 1.47957 D7 2.21328 0.00000 0.00000 -0.00001 -0.00001 2.21327 D8 -0.91411 0.00000 0.00000 0.00000 0.00000 -0.91411 D9 -1.32099 0.00000 0.00000 -0.00034 -0.00034 -1.32133 D10 2.02859 0.00000 0.00000 -0.00035 -0.00035 2.02824 D11 0.77307 0.00000 0.00000 -0.00034 -0.00034 0.77273 D12 -2.16053 0.00000 0.00000 -0.00035 -0.00035 -2.16088 D13 2.87543 0.00000 0.00000 -0.00034 -0.00034 2.87510 D14 -0.05816 0.00000 0.00000 -0.00035 -0.00035 -0.05851 D15 -1.54972 0.00000 0.00000 -0.00020 -0.00020 -1.54993 D16 1.57836 0.00000 0.00000 -0.00022 -0.00022 1.57814 D17 0.53503 0.00000 0.00000 -0.00020 -0.00020 0.53483 D18 -2.62008 0.00000 0.00000 -0.00021 -0.00021 -2.62029 D19 2.64487 0.00000 0.00000 -0.00020 -0.00020 2.64467 D20 -0.51023 0.00000 0.00000 -0.00021 -0.00021 -0.51045 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.340549D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0057 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4066 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1004 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0993 -DE/DX = 0.0 ! ! R6 R(3,6) 1.098 -DE/DX = 0.0 ! ! R7 R(3,11) 1.486 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1006 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0993 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0978 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4843 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,11) 125.1551 -DE/DX = 0.0 ! ! A2 A(2,1,12) 124.5735 -DE/DX = 0.0 ! ! A3 A(11,1,12) 92.7434 -DE/DX = 0.0 ! ! A4 A(4,3,5) 107.1812 -DE/DX = 0.0 ! ! A5 A(4,3,6) 106.9903 -DE/DX = 0.0 ! ! A6 A(4,3,11) 111.1699 -DE/DX = 0.0 ! ! A7 A(5,3,6) 107.155 -DE/DX = 0.0 ! ! A8 A(5,3,11) 112.1548 -DE/DX = 0.0 ! ! A9 A(6,3,11) 111.8963 -DE/DX = 0.0 ! ! A10 A(8,7,9) 106.8027 -DE/DX = 0.0 ! ! A11 A(8,7,10) 107.4192 -DE/DX = 0.0 ! ! A12 A(8,7,12) 111.048 -DE/DX = 0.0 ! ! A13 A(9,7,10) 107.7538 -DE/DX = 0.0 ! ! A14 A(9,7,12) 112.2037 -DE/DX = 0.0 ! ! A15 A(10,7,12) 111.3643 -DE/DX = 0.0 ! ! A16 A(1,11,3) 122.6167 -DE/DX = 0.0 ! ! A17 A(1,11,13) 117.9465 -DE/DX = 0.0 ! ! A18 A(3,11,13) 118.396 -DE/DX = 0.0 ! ! A19 A(1,12,7) 118.6709 -DE/DX = 0.0 ! ! A20 A(1,12,14) 123.0606 -DE/DX = 0.0 ! ! A21 A(7,12,14) 118.2638 -DE/DX = 0.0 ! ! D1 D(2,1,11,3) -18.9813 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) 149.1522 -DE/DX = 0.0 ! ! D3 D(12,1,11,3) 117.7883 -DE/DX = 0.0 ! ! D4 D(12,1,11,13) -74.0782 -DE/DX = 0.0 ! ! D5 D(2,1,12,7) -96.0402 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) 84.7733 -DE/DX = 0.0 ! ! D7 D(11,1,12,7) 126.8118 -DE/DX = 0.0 ! ! D8 D(11,1,12,14) -52.3746 -DE/DX = 0.0 ! ! D9 D(4,3,11,1) -75.6873 -DE/DX = 0.0 ! ! D10 D(4,3,11,13) 116.2299 -DE/DX = 0.0 ! ! D11 D(5,3,11,1) 44.2936 -DE/DX = 0.0 ! ! D12 D(5,3,11,13) -123.7892 -DE/DX = 0.0 ! ! D13 D(6,3,11,1) 164.7502 -DE/DX = 0.0 ! ! D14 D(6,3,11,13) -3.3326 -DE/DX = 0.0 ! ! D15 D(8,7,12,1) -88.7927 -DE/DX = 0.0 ! ! D16 D(8,7,12,14) 90.4332 -DE/DX = 0.0 ! ! D17 D(9,7,12,1) 30.6548 -DE/DX = 0.0 ! ! D18 D(9,7,12,14) -150.1193 -DE/DX = 0.0 ! ! D19 D(10,7,12,1) 151.5399 -DE/DX = 0.0 ! ! D20 D(10,7,12,14) -29.2342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|N,-0.0987449719,-0.2034503936,0.2179201998|H,0.19 44869014,-0.7354597349,1.0194182972|C,2.1986435783,0.5631118927,-0.480 1152029|H,2.3605352488,1.4384118474,0.1668610507|H,2.6690380369,-0.298 2169327,0.015158103|H,2.7533098389,0.7445887188,-1.4101274443|C,-2.355 4198109,0.8327322804,0.0811291582|H,-2.620314718,0.9130738294,-0.98407 55896|H,-2.7398964925,-0.135470454,0.4320416636|H,-2.8993634133,1.6224 681668,0.6155078809|C,0.7508731965,0.342635654,-0.7323415464|C,-0.8894 86993,0.9583697386,0.2768375347|H,0.3844537998,0.4335199885,-1.7501602 383|H,-0.477940611,1.9443113887,0.4458726733||Version=EM64W-G09RevD.01 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:09:38 2018.