Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1952. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1 .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; ------------ ts_attempt_1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.18394 0.58748 0.12242 C 1.18388 0.58742 0.12235 H -2.13691 1.13804 0.10584 H 1.50531 1.04615 1.06988 N -0.00004 1.15494 -0.59899 H 0.00004 2.16421 -0.45255 C -1.37757 -0.90304 0.03753 H -1.76403 -1.30282 0.98242 H -2.07993 -1.16599 -0.76319 H -0.43389 -1.42373 -0.18496 C 2.34524 0.14421 -0.72678 H 3.10642 0.93104 -0.79816 H 2.81457 -0.7551 -0.31087 H 2.03153 -0.0876 -1.75586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.498 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5054 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.498 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5054 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0198 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1005 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1005 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 119.1767 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 112.5211 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 116.715 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 119.171 calculate D2E/DX2 analytically ! ! A5 A(4,2,11) 112.5186 calculate D2E/DX2 analytically ! ! A6 A(5,2,11) 116.7202 calculate D2E/DX2 analytically ! ! A7 A(1,5,2) 104.43 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 107.8057 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 107.8011 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 110.9634 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 111.1495 calculate D2E/DX2 analytically ! ! A12 A(1,7,10) 111.6875 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.4191 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.6964 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 106.7389 calculate D2E/DX2 analytically ! ! A16 A(2,11,12) 111.1497 calculate D2E/DX2 analytically ! ! A17 A(2,11,13) 110.9628 calculate D2E/DX2 analytically ! ! A18 A(2,11,14) 111.6875 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 108.4194 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 106.7386 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.6967 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) 153.9249 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 39.4561 calculate D2E/DX2 analytically ! ! D3 D(7,1,5,2) -65.5313 calculate D2E/DX2 analytically ! ! D4 D(7,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,8) -73.3713 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,9) 47.3603 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,10) 166.4507 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,8) 143.5462 calculate D2E/DX2 analytically ! ! D9 D(5,1,7,9) -95.7223 calculate D2E/DX2 analytically ! ! D10 D(5,1,7,10) 23.3682 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,1) -79.9636 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) 34.5084 calculate D2E/DX2 analytically ! ! D13 D(11,2,5,1) 139.498 calculate D2E/DX2 analytically ! ! D14 D(11,2,5,6) -106.03 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -47.3525 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) 73.3793 calculate D2E/DX2 analytically ! ! D17 D(4,2,11,14) -166.4427 calculate D2E/DX2 analytically ! ! D18 D(5,2,11,12) 95.7234 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,13) -143.5448 calculate D2E/DX2 analytically ! ! D20 D(5,2,11,14) -23.3669 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 6 0 -1.183937 0.587481 0.122420 2 6 0 1.183884 0.587424 0.122349 3 1 0 -2.136911 1.138044 0.105841 4 1 0 1.505309 1.046147 1.069880 5 7 0 -0.000041 1.154944 -0.598990 6 1 0 0.000036 2.164208 -0.452545 7 6 0 -1.377573 -0.903043 0.037531 8 1 0 -1.764033 -1.302821 0.982422 9 1 0 -2.079925 -1.165990 -0.763187 10 1 0 -0.433888 -1.423731 -0.184957 11 6 0 2.345242 0.144213 -0.726783 12 1 0 3.106421 0.931038 -0.798164 13 1 0 2.814565 -0.755097 -0.310870 14 1 0 2.031531 -0.087596 -1.755860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367821 0.000000 3 H 1.100706 3.366175 0.000000 4 H 2.887922 1.100707 3.768763 0.000000 5 N 1.498018 1.498028 2.250174 2.250120 0.000000 6 H 2.053886 2.053838 2.435436 2.415302 1.019833 7 C 1.505444 2.964751 2.178829 3.629888 2.556964 8 H 2.156236 3.605963 2.620163 4.026648 3.413670 9 H 2.159110 3.809342 2.463134 4.594299 3.120835 10 H 2.168415 2.599301 3.089909 3.381626 2.647491 11 C 3.656875 1.505394 4.665903 2.178754 2.557002 12 H 4.401441 2.159066 5.324717 2.463006 3.120883 13 H 4.240080 2.156191 5.317400 2.620134 3.413690 14 H 3.784561 2.168369 4.726947 3.089836 2.647554 6 7 8 9 10 6 H 0.000000 7 C 3.397942 0.000000 8 H 4.146246 1.096354 0.000000 9 H 3.938649 1.097083 1.779231 0.000000 10 H 3.623976 1.100526 1.773888 1.763582 0.000000 11 C 3.107342 3.942115 4.679897 4.615199 3.236601 12 H 3.360029 4.916141 5.646409 5.594367 4.295899 13 H 4.057584 4.209192 4.789172 4.932491 3.318942 14 H 3.300943 3.937410 4.835418 4.364906 3.214231 11 12 13 14 11 C 0.000000 12 H 1.097079 0.000000 13 H 1.096360 1.779237 0.000000 14 H 1.100522 1.763572 1.773893 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 6 0 -1.368097 0.548853 0.131710 2 6 0 0.933908 0.136058 0.501783 3 1 0 -2.197368 1.257134 -0.017290 4 1 0 1.174441 0.529835 1.501102 5 7 0 -0.004854 0.902704 -0.378598 6 1 0 0.145291 1.896209 -0.204053 7 6 0 -1.798883 -0.884926 -0.026604 8 1 0 -2.393609 -1.213109 0.833972 9 1 0 -2.399485 -1.019817 -0.934719 10 1 0 -0.935474 -1.561691 -0.114191 11 6 0 2.121948 -0.501105 -0.168138 12 1 0 3.008485 0.141133 -0.096268 13 1 0 2.357572 -1.469285 0.289152 14 1 0 1.940867 -0.672622 -1.240025 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7432886 2.9019555 2.4797334 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.585328339452 1.037181403767 0.248895472033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.764829716106 0.257113270033 0.948232371533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -4.152424050029 2.375638543691 -0.032673545606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.219371904580 1.001242506503 2.836671984530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N5 Shell 5 SP 6 bf 11 - 14 -0.009172149753 1.705863888821 -0.715446122174 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.274559520187 3.583314907456 -0.385604334451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.399396676845 -1.672267344358 -0.050273576471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -4.523265539782 -2.292442885744 1.575977754215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.534368573473 -1.927174017716 -1.766362544522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.767789872059 -2.951168668458 -0.215790300581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 4.009901309877 -0.946950847125 -0.317735221171 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 5.685213481052 0.266702375104 -0.181920890229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 4.455164640961 -2.776547053149 0.546417579986 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 3.667707478719 -1.271071823335 -2.343307123675 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 114.4279801415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.138595697902 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0076 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.11D-02 Max=1.41D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.72D-03 Max=3.18D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=1.45D-03 Max=1.66D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=2.44D-04 Max=2.01D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=4.74D-05 Max=3.17D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=8.88D-06 Max=5.18D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.53D-06 Max=9.85D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 42 RMS=2.58D-07 Max=1.94D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 16 RMS=4.64D-08 Max=2.46D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=5.81D-09 Max=2.89D-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 -- -1.11703 -0.95861 -0.92971 -0.75766 -0.69798 Alpha occ. eigenvalues -- -0.63454 -0.56455 -0.52756 -0.50109 -0.48855 Alpha occ. eigenvalues -- -0.48037 -0.47108 -0.44436 -0.38528 -0.25225 Alpha virt. eigenvalues -- -0.03410 0.11364 0.15656 0.17034 0.19460 Alpha virt. eigenvalues -- 0.19665 0.21084 0.21595 0.22320 0.22572 Alpha virt. eigenvalues -- 0.23263 0.24586 0.24859 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11703 -0.95861 -0.92971 -0.75766 -0.69798 1 1 C 1S 0.33373 0.36963 0.01630 0.46706 0.29308 2 1PX 0.16898 -0.12367 -0.09164 -0.07697 -0.03130 3 1PY 0.03276 -0.17023 -0.12815 0.20262 -0.01005 4 1PZ -0.05679 -0.03469 0.01998 -0.07997 0.04863 5 2 C 1S 0.27956 -0.20991 0.30982 -0.29976 0.46122 6 1PX -0.11277 -0.06888 0.19365 0.07727 -0.03480 7 1PY 0.10537 -0.02930 -0.10782 -0.12729 0.02578 8 1PZ -0.08947 0.04723 -0.04251 -0.00006 0.16117 9 3 H 1S 0.10769 0.16753 0.00352 0.33864 0.15788 10 4 H 1S 0.09827 -0.08851 0.13254 -0.16068 0.31819 11 5 N 1S 0.74432 -0.15021 -0.20503 -0.06356 -0.21075 12 1PX -0.04083 -0.15149 0.09036 -0.35219 -0.02480 13 1PY 0.03048 -0.06024 -0.11994 0.06055 -0.34551 14 1PZ 0.16399 -0.03249 -0.01373 -0.07292 0.18234 15 6 H 1S 0.30406 -0.09779 -0.11979 -0.02295 -0.26663 16 7 C 1S 0.13733 0.60224 0.26770 -0.24087 -0.15491 17 1PX 0.04259 -0.00350 -0.00665 0.02763 0.08415 18 1PY 0.05862 0.06697 -0.01048 0.24771 0.21928 19 1PZ -0.00198 0.00223 0.00336 -0.00228 0.03874 20 8 H 1S 0.04487 0.26656 0.12646 -0.16244 -0.12174 21 9 H 1S 0.05133 0.27134 0.12302 -0.13446 -0.13481 22 10 H 1S 0.06773 0.24356 0.12685 -0.18341 -0.10519 23 11 C 1S 0.09024 -0.25013 0.61732 0.22469 -0.16661 24 1PX -0.04571 0.02533 -0.02379 0.13876 -0.18510 25 1PY 0.03171 -0.02993 0.01615 -0.09420 0.10126 26 1PZ 0.00611 -0.01539 0.02820 -0.06030 0.15754 27 12 H 1S 0.03580 -0.11489 0.28095 0.13396 -0.12374 28 13 H 1S 0.02734 -0.10193 0.27980 0.15238 -0.11415 29 14 H 1S 0.04384 -0.10597 0.26816 0.12922 -0.15815 6 7 8 9 10 O O O O O Eigenvalues -- -0.63454 -0.56455 -0.52756 -0.50109 -0.48855 1 1 C 1S 0.02110 0.04481 0.07116 0.01571 0.04354 2 1PX -0.36099 -0.35897 0.06773 0.02698 -0.13428 3 1PY 0.19618 -0.07382 -0.11869 -0.17518 -0.42502 4 1PZ 0.08852 0.09786 0.27780 -0.03074 -0.02757 5 2 C 1S 0.11225 -0.00373 -0.07321 -0.08574 -0.01483 6 1PX 0.21757 -0.10613 -0.12497 -0.04997 0.18402 7 1PY 0.09880 0.08748 0.08957 0.29916 -0.11606 8 1PZ 0.24260 -0.42279 0.09381 0.09496 -0.04751 9 3 H 1S 0.26173 0.17345 -0.08007 -0.09375 -0.11871 10 4 H 1S 0.24237 -0.25407 0.02254 0.08095 -0.04234 11 5 N 1S -0.12114 0.05408 -0.06514 -0.03383 0.01286 12 1PX 0.16522 0.45734 0.02503 0.04245 0.14526 13 1PY 0.51448 -0.14402 0.07435 -0.02797 0.24201 14 1PZ -0.01943 -0.02749 0.18998 0.10098 -0.23920 15 6 H 1S 0.33088 -0.03105 0.05372 -0.02151 0.20256 16 7 C 1S 0.02660 -0.03278 0.01095 0.02103 0.04270 17 1PX -0.24635 -0.18254 0.12923 0.06220 0.49969 18 1PY 0.00308 0.22859 0.00345 0.17064 0.33268 19 1PZ 0.03914 0.10436 0.66270 -0.16280 -0.02901 20 8 H 1S 0.11685 0.05764 0.32263 -0.14482 -0.27033 21 9 H 1S 0.08053 -0.02637 -0.43272 0.06778 -0.19446 22 10 H 1S -0.11673 -0.20246 0.03458 -0.03480 0.15445 23 11 C 1S -0.04388 -0.00358 0.01197 -0.00911 -0.00082 24 1PX 0.01304 -0.15978 0.19007 0.48834 -0.14631 25 1PY 0.09820 0.11679 -0.07662 0.45270 0.01477 26 1PZ 0.15472 -0.27945 -0.05227 -0.11717 0.14934 27 12 H 1S 0.02980 -0.05792 0.08076 0.46916 -0.07405 28 13 H 1S -0.03287 -0.17232 0.06663 -0.25323 0.01320 29 14 H 1S -0.12751 0.18539 0.02514 -0.03361 -0.08680 11 12 13 14 15 O O O O O Eigenvalues -- -0.48037 -0.47108 -0.44436 -0.38528 -0.25225 1 1 C 1S 0.04030 -0.03505 0.00046 0.11033 -0.04762 2 1PX 0.00407 0.09623 -0.20154 0.24659 -0.00148 3 1PY 0.31475 -0.06195 0.19886 -0.01998 -0.00703 4 1PZ -0.00460 -0.13751 0.06484 0.28907 -0.52938 5 2 C 1S 0.04457 -0.00072 -0.03481 -0.02307 -0.10801 6 1PX 0.17547 0.27053 -0.13220 0.09359 0.38518 7 1PY -0.07580 -0.20703 0.07152 -0.07435 0.62805 8 1PZ -0.11968 -0.16938 -0.22802 -0.29227 -0.17420 9 3 H 1S 0.19104 -0.10302 0.23806 -0.14238 0.01165 10 4 H 1S -0.04943 -0.13312 -0.18512 -0.27838 0.02918 11 5 N 1S -0.07774 0.17370 0.05292 -0.25694 -0.06783 12 1PX -0.09493 -0.17978 0.28616 -0.07495 -0.04593 13 1PY 0.05065 -0.11570 -0.17014 0.20675 -0.01487 14 1PZ -0.04281 -0.29988 0.05904 0.60857 0.21980 15 6 H 1S 0.00326 -0.08913 -0.08223 0.14573 -0.06420 16 7 C 1S -0.01806 0.00051 -0.02834 0.01966 0.03061 17 1PX 0.32382 -0.26085 0.18919 -0.06535 0.04523 18 1PY -0.39550 0.07137 -0.22145 0.06916 0.01700 19 1PZ 0.08036 0.25663 -0.05374 -0.12317 0.08317 20 8 H 1S -0.00136 0.24406 -0.07628 -0.06084 0.07046 21 9 H 1S -0.15413 -0.06152 -0.03994 0.12694 -0.09838 22 10 H 1S 0.34432 -0.19787 0.20502 -0.06175 0.00072 23 11 C 1S 0.00976 0.02141 -0.00594 0.07119 0.02071 24 1PX -0.20207 -0.05679 0.26792 -0.17495 -0.09189 25 1PY 0.40231 0.34571 -0.08061 0.12299 -0.08580 26 1PZ -0.19248 0.37105 0.44531 0.17073 0.03262 27 12 H 1S 0.04979 0.14793 0.15093 -0.01140 -0.14077 28 13 H 1S -0.34704 -0.11200 0.24119 -0.02139 0.10145 29 14 H 1S 0.12205 -0.28833 -0.35982 -0.10151 0.00426 16 17 18 19 20 V V V V V Eigenvalues -- -0.03410 0.11364 0.15656 0.17034 0.19460 1 1 C 1S 0.17277 0.31246 -0.29242 0.13909 0.08714 2 1PX 0.14369 0.44386 0.13125 0.29750 -0.26881 3 1PY 0.03885 0.12802 0.60186 0.03458 0.07272 4 1PZ 0.64985 -0.15590 0.04748 -0.14637 0.03208 5 2 C 1S -0.16372 0.19967 0.04088 -0.17452 0.32717 6 1PX 0.38747 -0.18729 -0.02106 0.44231 0.30654 7 1PY 0.38503 0.13984 -0.00486 -0.37974 -0.16133 8 1PZ -0.01658 -0.22434 -0.02906 0.16542 -0.35169 9 3 H 1S -0.06995 -0.09426 -0.06737 0.08600 -0.29119 10 4 H 1S 0.10285 -0.00162 -0.00134 0.07212 0.06263 11 5 N 1S 0.13909 -0.39709 0.02121 0.08615 0.00239 12 1PX 0.02210 0.22104 0.03085 0.54330 -0.20336 13 1PY -0.09982 0.02886 0.07586 -0.10491 0.00045 14 1PZ -0.29967 -0.41744 -0.03250 0.19808 0.03279 15 6 H 1S -0.16178 0.30923 -0.15659 -0.05382 0.03854 16 7 C 1S -0.01201 -0.03806 0.22891 -0.01021 0.00409 17 1PX -0.00384 -0.00345 0.18307 0.05483 -0.15277 18 1PY -0.05557 -0.03806 0.61807 -0.01804 -0.00205 19 1PZ -0.06099 -0.01118 0.06558 -0.03578 -0.00369 20 8 H 1S -0.07338 0.08756 0.07496 0.09498 -0.09698 21 9 H 1S 0.10697 0.03169 0.06272 0.00831 -0.09915 22 10 H 1S -0.00025 -0.05606 0.09845 -0.07647 0.15823 23 11 C 1S 0.00535 -0.05861 -0.01387 -0.07302 -0.16232 24 1PX -0.03856 0.07513 0.01847 0.19927 0.41839 25 1PY -0.02924 -0.03841 -0.01245 -0.12378 -0.23799 26 1PZ 0.00844 -0.04216 -0.01483 -0.05910 -0.27937 27 12 H 1S -0.09905 0.02083 0.00828 -0.04472 -0.05243 28 13 H 1S 0.05072 0.06232 0.00211 -0.12803 -0.05866 29 14 H 1S 0.01910 -0.04695 -0.00852 0.04034 -0.14336 21 22 23 24 25 V V V V V Eigenvalues -- 0.19665 0.21084 0.21595 0.22320 0.22572 1 1 C 1S -0.40325 0.11077 0.06407 0.02903 -0.00004 2 1PX 0.21946 -0.03323 -0.11477 -0.27822 0.09516 3 1PY -0.22729 0.05102 -0.02458 0.16239 -0.05790 4 1PZ 0.12423 -0.12200 0.00535 0.01672 -0.00896 5 2 C 1S 0.11563 0.02209 0.20163 -0.29863 -0.14297 6 1PX 0.13197 -0.01545 -0.00991 0.00836 -0.04136 7 1PY -0.02458 -0.01293 0.01406 -0.06798 -0.03579 8 1PZ -0.17501 0.03074 -0.04808 -0.06793 -0.16363 9 3 H 1S 0.58596 -0.13302 -0.08746 -0.27451 0.08963 10 4 H 1S 0.04580 -0.03801 -0.11442 0.30706 0.28239 11 5 N 1S -0.07229 0.02108 0.06939 -0.05500 0.03086 12 1PX -0.21006 0.07909 -0.05884 -0.06684 0.04956 13 1PY -0.15788 0.10288 0.27255 -0.43584 0.16192 14 1PZ -0.02141 0.01047 -0.01109 0.07588 0.01070 15 6 H 1S 0.25399 -0.12686 -0.29761 0.45845 -0.18426 16 7 C 1S 0.01742 -0.02561 -0.08429 -0.11643 0.03472 17 1PX 0.15945 0.05051 0.50137 0.25362 -0.06004 18 1PY 0.04872 -0.10636 -0.15756 0.02104 -0.02071 19 1PZ 0.14353 0.61092 -0.13383 0.02601 -0.00878 20 8 H 1S -0.03999 -0.47451 0.38997 0.18544 -0.04982 21 9 H 1S 0.21305 0.54714 0.20639 0.22621 -0.05905 22 10 H 1S -0.14566 -0.04241 -0.48055 -0.11731 0.01018 23 11 C 1S -0.05854 -0.00016 -0.01602 0.02792 -0.02132 24 1PX 0.16989 -0.00607 0.07500 -0.14265 -0.38609 25 1PY -0.08003 -0.00994 -0.04851 -0.02562 -0.26188 26 1PZ -0.11683 0.00708 -0.08758 0.02633 -0.31717 27 12 H 1S -0.04063 0.01358 -0.00457 0.10177 0.51026 28 13 H 1S -0.00443 -0.01334 0.00109 -0.03311 -0.00253 29 14 H 1S -0.06712 0.00777 -0.06390 -0.03652 -0.44201 26 27 28 29 V V V V Eigenvalues -- 0.23263 0.24586 0.24859 0.26550 1 1 C 1S 0.01554 -0.00813 -0.02491 0.00695 2 1PX 0.00724 0.03952 -0.03751 0.00807 3 1PY 0.00394 0.00504 0.16959 0.01058 4 1PZ -0.02529 -0.00715 0.02043 -0.00707 5 2 C 1S -0.12012 -0.22177 0.06020 -0.03269 6 1PX -0.03275 -0.19674 0.06062 -0.10223 7 1PY -0.12010 -0.10354 0.02211 0.08293 8 1PZ -0.03378 -0.42411 0.16509 0.13225 9 3 H 1S -0.00667 0.03038 -0.07113 -0.00664 10 4 H 1S 0.16734 0.54501 -0.18252 -0.06492 11 5 N 1S 0.02229 -0.00524 -0.01394 -0.00751 12 1PX 0.05474 -0.01865 0.00074 0.02626 13 1PY 0.01735 0.18747 -0.17223 -0.03474 14 1PZ 0.04343 -0.00399 -0.00380 -0.02907 15 6 H 1S -0.03725 -0.16386 0.15433 0.03242 16 7 C 1S -0.00146 0.21903 0.57698 -0.01815 17 1PX -0.00111 0.00938 0.06015 -0.01144 18 1PY -0.00514 -0.09927 -0.19608 0.01549 19 1PZ 0.00970 -0.01023 -0.01052 0.00343 20 8 H 1S -0.00642 -0.13354 -0.33143 0.00594 21 9 H 1S 0.00645 -0.13111 -0.30824 0.00753 22 10 H 1S -0.00202 -0.19961 -0.48825 0.03320 23 11 C 1S 0.02913 0.10242 -0.01002 0.64033 24 1PX 0.05317 0.15917 -0.05877 0.09387 25 1PY 0.51852 0.02792 -0.00721 -0.10868 26 1PZ -0.35547 0.26626 -0.08836 -0.12294 27 12 H 1S -0.33454 -0.21383 0.05860 -0.34809 28 13 H 1S 0.58229 -0.17853 0.05002 -0.41458 29 14 H 1S -0.28773 0.20367 -0.07750 -0.46370 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15853 2 1PX -0.07253 0.90474 3 1PY 0.04363 -0.05328 0.99976 4 1PZ 0.06312 -0.00431 -0.00606 0.99364 5 2 C 1S 0.03067 0.02116 0.00099 0.16883 1.12345 6 1PX -0.09273 -0.06442 0.00544 -0.49604 0.01540 7 1PY -0.10234 -0.10191 -0.00864 -0.56003 -0.07863 8 1PZ 0.00689 0.02948 -0.00277 0.06355 0.13808 9 3 H 1S 0.59694 -0.54970 0.54625 -0.05163 0.02812 10 4 H 1S -0.02862 -0.02694 -0.01156 -0.11880 0.61967 11 5 N 1S 0.11807 0.26873 0.05362 -0.25526 0.19889 12 1PX -0.42126 -0.60563 -0.18350 0.28745 0.28871 13 1PY -0.07540 -0.11626 0.06479 0.18978 -0.27349 14 1PZ 0.26083 0.41259 0.11766 0.32583 0.18348 15 6 H 1S 0.02953 -0.00767 0.01245 0.18374 -0.01775 16 7 C 1S 0.23383 -0.08838 -0.41405 -0.04718 -0.01607 17 1PX 0.16369 0.04634 -0.21835 -0.03238 -0.00682 18 1PY 0.48021 -0.15886 -0.64513 -0.03437 -0.01551 19 1PZ 0.07203 -0.00760 -0.07794 0.17394 -0.02485 20 8 H 1S -0.00148 -0.01107 -0.00231 0.04387 -0.01952 21 9 H 1S -0.01188 -0.01922 -0.00155 -0.04542 0.02757 22 10 H 1S 0.01874 0.01680 -0.00115 -0.00649 0.01817 23 11 C 1S 0.01987 0.03230 0.00961 -0.00910 0.23309 24 1PX -0.01747 -0.03702 -0.01403 0.06534 -0.41663 25 1PY 0.03357 0.04188 0.01089 0.04578 0.19834 26 1PZ 0.00645 0.00999 0.00198 -0.00926 0.20535 27 12 H 1S 0.02125 0.01519 0.00135 0.11660 -0.01042 28 13 H 1S -0.02098 -0.02633 -0.00618 -0.06252 -0.00651 29 14 H 1S 0.00078 0.00620 0.00139 -0.02012 0.02657 6 7 8 9 10 6 1PX 0.90259 7 1PY 0.15885 1.24512 8 1PZ -0.13140 -0.06519 1.01294 9 3 H 1S -0.01120 0.05679 -0.03434 0.86269 10 4 H 1S 0.05441 0.23456 0.71533 0.01444 0.85411 11 5 N 1S -0.30918 0.06626 -0.21279 -0.00069 -0.00993 12 1PX -0.22551 0.26121 -0.31730 0.05069 -0.02611 13 1PY 0.34350 -0.01406 0.23371 -0.02435 0.01924 14 1PZ -0.11967 0.53343 -0.22849 -0.07440 -0.04025 15 6 H 1S 0.07983 0.01976 0.03823 -0.02063 0.00993 16 7 C 1S 0.02140 0.02741 -0.00282 -0.01748 0.00299 17 1PX 0.00875 0.02419 -0.00986 -0.00281 0.00523 18 1PY 0.03826 0.03484 0.00215 -0.04917 0.00635 19 1PZ 0.05552 0.05200 0.00104 -0.01174 0.01447 20 8 H 1S 0.05310 0.05450 -0.00271 0.00407 0.01260 21 9 H 1S -0.07110 -0.08418 0.01011 0.00128 -0.01756 22 10 H 1S -0.02830 -0.02591 -0.00706 0.06017 0.00212 23 11 C 1S 0.32467 -0.17341 -0.21937 -0.00798 -0.01579 24 1PX -0.35465 0.28702 0.31636 0.00788 0.03332 25 1PY 0.28537 -0.01404 -0.17678 -0.01203 -0.00808 26 1PZ 0.27032 -0.15805 -0.08290 -0.00163 -0.02372 27 12 H 1S 0.02385 -0.00101 0.01852 -0.00459 0.00774 28 13 H 1S 0.01152 -0.00846 0.00596 0.01133 0.00115 29 14 H 1S -0.02391 -0.00178 -0.01329 -0.00242 0.05801 11 12 13 14 15 11 5 N 1S 1.59972 12 1PX 0.03728 1.09674 13 1PY -0.06151 -0.01652 1.16032 14 1PZ -0.27790 -0.00835 0.06720 1.37050 15 6 H 1S 0.45623 0.12160 0.80826 0.11612 0.76576 16 7 C 1S -0.01634 0.00686 0.02231 0.00122 0.03872 17 1PX -0.03355 0.02753 0.00693 -0.02533 0.03663 18 1PY -0.00693 0.01986 0.01267 -0.02050 0.05150 19 1PZ 0.02768 -0.00837 -0.01078 -0.04138 -0.02010 20 8 H 1S 0.04418 -0.05296 -0.02432 -0.01016 -0.03540 21 9 H 1S -0.01073 -0.01415 0.01363 0.06352 0.01963 22 10 H 1S -0.01744 0.03020 0.00023 -0.02226 0.01649 23 11 C 1S -0.02681 -0.01374 0.01454 0.02174 0.02228 24 1PX 0.05489 0.01662 -0.03395 -0.02494 -0.05046 25 1PY -0.01511 -0.00849 -0.00029 -0.03175 0.00871 26 1PZ 0.00809 -0.00034 0.00280 0.03152 0.00334 27 12 H 1S 0.03466 0.01205 -0.03345 -0.04121 -0.01753 28 13 H 1S 0.02125 0.03282 -0.01274 0.06660 -0.00547 29 14 H 1S -0.02056 -0.01616 0.01446 -0.02526 0.01587 16 17 18 19 20 16 7 C 1S 1.08370 17 1PX -0.01096 1.17800 18 1PY -0.04461 -0.05980 1.05034 19 1PZ -0.00587 -0.00774 -0.02383 1.15551 20 8 H 1S 0.50394 -0.45535 -0.23188 0.66475 0.83888 21 9 H 1S 0.50285 -0.46540 -0.06172 -0.69119 0.02613 22 10 H 1S 0.49373 0.67687 -0.50116 -0.06176 0.03029 23 11 C 1S -0.00081 -0.00485 0.00542 0.00255 0.00418 24 1PX -0.00136 0.00301 -0.01050 -0.00838 -0.01140 25 1PY 0.00147 0.00064 -0.00418 -0.00343 -0.00232 26 1PZ 0.00251 0.00129 0.00220 0.00157 0.00165 27 12 H 1S -0.00303 -0.00068 -0.01136 -0.01304 -0.01323 28 13 H 1S 0.00211 0.00346 0.00514 0.00620 0.00520 29 14 H 1S -0.00052 -0.00089 0.00268 0.00234 0.00301 21 22 23 24 25 21 9 H 1S 0.83881 22 10 H 1S 0.03120 0.81826 23 11 C 1S 0.00058 -0.00042 1.07658 24 1PX 0.00647 -0.00157 0.03137 1.06681 25 1PY 0.00860 -0.00353 -0.01742 0.03281 1.13191 26 1PZ -0.00108 -0.00067 -0.01441 0.04612 -0.01678 27 12 H 1S 0.01735 0.00245 0.50160 0.66421 0.50983 28 13 H 1S -0.01110 0.00394 0.50492 0.16298 -0.73898 29 14 H 1S -0.00202 0.00334 0.49403 -0.16281 -0.12602 26 27 28 29 26 1PZ 1.14711 27 12 H 1S 0.07773 0.86023 28 13 H 1S 0.37198 0.01791 0.85419 29 14 H 1S -0.82604 0.02757 0.02363 0.84905 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15853 2 1PX 0.00000 0.90474 3 1PY 0.00000 0.00000 0.99976 4 1PZ 0.00000 0.00000 0.00000 0.99364 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12345 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.90259 7 1PY 0.00000 1.24512 8 1PZ 0.00000 0.00000 1.01294 9 3 H 1S 0.00000 0.00000 0.00000 0.86269 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85411 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.59972 12 1PX 0.00000 1.09674 13 1PY 0.00000 0.00000 1.16032 14 1PZ 0.00000 0.00000 0.00000 1.37050 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.76576 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.08370 17 1PX 0.00000 1.17800 18 1PY 0.00000 0.00000 1.05034 19 1PZ 0.00000 0.00000 0.00000 1.15551 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83888 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.83881 22 10 H 1S 0.00000 0.81826 23 11 C 1S 0.00000 0.00000 1.07658 24 1PX 0.00000 0.00000 0.00000 1.06681 25 1PY 0.00000 0.00000 0.00000 0.00000 1.13191 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.14711 27 12 H 1S 0.00000 0.86023 28 13 H 1S 0.00000 0.00000 0.85419 29 14 H 1S 0.00000 0.00000 0.00000 0.84905 Gross orbital populations: 1 1 1 C 1S 1.15853 2 1PX 0.90474 3 1PY 0.99976 4 1PZ 0.99364 5 2 C 1S 1.12345 6 1PX 0.90259 7 1PY 1.24512 8 1PZ 1.01294 9 3 H 1S 0.86269 10 4 H 1S 0.85411 11 5 N 1S 1.59972 12 1PX 1.09674 13 1PY 1.16032 14 1PZ 1.37050 15 6 H 1S 0.76576 16 7 C 1S 1.08370 17 1PX 1.17800 18 1PY 1.05034 19 1PZ 1.15551 20 8 H 1S 0.83888 21 9 H 1S 0.83881 22 10 H 1S 0.81826 23 11 C 1S 1.07658 24 1PX 1.06681 25 1PY 1.13191 26 1PZ 1.14711 27 12 H 1S 0.86023 28 13 H 1S 0.85419 29 14 H 1S 0.84905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.284100 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862694 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854107 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.227281 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.765764 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.467548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838876 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838813 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818263 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.422410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860232 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.854188 0.000000 14 H 0.000000 0.849047 Mulliken charges: 1 1 C -0.056676 2 C -0.284100 3 H 0.137306 4 H 0.145893 5 N -0.227281 6 H 0.234236 7 C -0.467548 8 H 0.161124 9 H 0.161187 10 H 0.181737 11 C -0.422410 12 H 0.139768 13 H 0.145812 14 H 0.150953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080630 2 C -0.138208 5 N 0.006954 7 C 0.036500 11 C 0.014123 APT charges: 1 1 C -0.056676 2 C -0.284100 3 H 0.137306 4 H 0.145893 5 N -0.227281 6 H 0.234236 7 C -0.467548 8 H 0.161124 9 H 0.161187 10 H 0.181737 11 C -0.422410 12 H 0.139768 13 H 0.145812 14 H 0.150953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080630 2 C -0.138208 5 N 0.006954 7 C 0.036500 11 C 0.014123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0554 Y= 1.0775 Z= 0.1860 Tot= 1.5197 N-N= 1.144279801415D+02 E-N=-1.919204274116D+02 KE=-1.823710456067D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117033 -0.980746 2 O -0.958611 -0.970703 3 O -0.929705 -0.953483 4 O -0.757661 -0.758682 5 O -0.697977 -0.704378 6 O -0.634545 -0.611862 7 O -0.564552 -0.541307 8 O -0.527560 -0.520414 9 O -0.501087 -0.509212 10 O -0.488548 -0.459075 11 O -0.480373 -0.478974 12 O -0.471085 -0.470128 13 O -0.444355 -0.458018 14 O -0.385279 -0.399964 15 O -0.252248 -0.301607 16 V -0.034095 -0.299470 17 V 0.113641 -0.208026 18 V 0.156562 -0.166618 19 V 0.170339 -0.151920 20 V 0.194602 -0.178341 21 V 0.196646 -0.219715 22 V 0.210842 -0.212155 23 V 0.215946 -0.211296 24 V 0.223205 -0.196829 25 V 0.225716 -0.218818 26 V 0.232630 -0.213217 27 V 0.245864 -0.205538 28 V 0.248590 -0.221979 29 V 0.265500 -0.227988 Total kinetic energy from orbitals=-1.823710456067D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.094 -12.782 24.264 7.837 -4.401 20.616 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 6 0.057634554 0.000852567 -0.070190668 2 6 -0.010989538 0.036879666 -0.030707666 3 1 0.015346873 0.004821998 0.011825902 4 1 -0.020490359 -0.019222754 -0.001912419 5 7 -0.032065343 -0.046007726 0.093288980 6 1 0.001435921 0.005245698 -0.019302805 7 6 0.009564531 0.017451239 0.010021841 8 1 0.000168674 -0.000964058 0.000241829 9 1 -0.001845286 0.001655384 -0.000222350 10 1 0.001253561 -0.000787627 0.000715853 11 6 -0.020276386 0.000059111 0.003324354 12 1 0.000406194 0.000337771 0.001076124 13 1 -0.000397716 0.000308247 0.000471294 14 1 0.000254321 -0.000629516 0.001369728 ------------------------------------------------------------------- Cartesian Forces: Max 0.093288980 RMS 0.024420629 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.096552917 RMS 0.017807667 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 --- -0.07324 -0.00017 0.00045 0.00356 0.01220 Eigenvalues --- 0.02135 0.03354 0.04477 0.04511 0.04558 Eigenvalues --- 0.04608 0.07013 0.07593 0.09335 0.10035 Eigenvalues --- 0.10534 0.10570 0.11402 0.11618 0.12330 Eigenvalues --- 0.12839 0.14258 0.15898 0.24992 0.25845 Eigenvalues --- 0.25866 0.25984 0.26073 0.26152 0.26903 Eigenvalues --- 0.27328 0.27913 0.30646 0.35317 0.41620 Eigenvalues --- 0.43726 Eigenvectors required to have negative eigenvalues: A7 D3 D14 D1 D12 1 -0.64712 -0.40115 -0.37235 -0.33346 -0.31161 R2 D13 D4 A8 A6 1 0.16289 -0.11230 -0.07246 0.05482 0.05174 RFO step: Lambda0=1.215238814D-04 Lambda=-5.79560473D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.18379003 RMS(Int)= 0.03862380 Iteration 2 RMS(Cart)= 0.05448672 RMS(Int)= 0.00293084 Iteration 3 RMS(Cart)= 0.00286581 RMS(Int)= 0.00132969 Iteration 4 RMS(Cart)= 0.00000663 RMS(Int)= 0.00132968 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08003 -0.01105 0.00000 -0.01319 -0.01319 2.06685 R2 2.83084 -0.09655 0.00000 -0.18070 -0.18070 2.65014 R3 2.84488 -0.01897 0.00000 -0.01581 -0.01581 2.82906 R4 2.08003 -0.01564 0.00000 -0.03074 -0.03074 2.04929 R5 2.83086 -0.06012 0.00000 -0.10878 -0.10878 2.72208 R6 2.84478 -0.01898 0.00000 -0.02913 -0.02913 2.81565 R7 1.92721 0.00242 0.00000 0.00514 0.00514 1.93234 R8 2.07181 0.00050 0.00000 0.00142 0.00142 2.07323 R9 2.07319 0.00095 0.00000 0.00309 0.00309 2.07628 R10 2.07969 0.00130 0.00000 0.00186 0.00186 2.08155 R11 2.07318 0.00045 0.00000 0.00177 0.00177 2.07495 R12 2.07182 -0.00024 0.00000 0.00409 0.00409 2.07591 R13 2.07969 -0.00122 0.00000 -0.00191 -0.00191 2.07777 A1 2.08003 -0.00672 0.00000 0.00935 0.00756 2.08759 A2 1.96386 0.00932 0.00000 0.00617 0.00442 1.96829 A3 2.03706 0.00486 0.00000 0.04445 0.04285 2.07992 A4 2.07993 -0.00292 0.00000 0.01172 0.00685 2.08677 A5 1.96382 0.01321 0.00000 0.05586 0.05229 2.01611 A6 2.03715 -0.00384 0.00000 0.02828 0.02440 2.06156 A7 1.82265 -0.03801 0.00000 -0.12921 -0.12722 1.69542 A8 1.88156 0.01387 0.00000 0.09078 0.09324 1.97481 A9 1.88148 0.01624 0.00000 0.07362 0.07669 1.95817 A10 1.93668 0.00127 0.00000 -0.00054 -0.00055 1.93613 A11 1.93993 -0.00284 0.00000 -0.00403 -0.00405 1.93588 A12 1.94931 0.00063 0.00000 0.01060 0.01059 1.95991 A13 1.89227 0.00020 0.00000 -0.00341 -0.00342 1.88885 A14 1.87966 -0.00090 0.00000 -0.00695 -0.00695 1.87271 A15 1.86295 0.00170 0.00000 0.00405 0.00404 1.86699 A16 1.93993 -0.00062 0.00000 -0.00610 -0.00612 1.93381 A17 1.93667 -0.00113 0.00000 0.00262 0.00260 1.93927 A18 1.94932 0.00064 0.00000 0.01031 0.01029 1.95961 A19 1.89228 0.00023 0.00000 -0.01145 -0.01148 1.88080 A20 1.86294 0.00092 0.00000 0.01089 0.01087 1.87381 A21 1.87966 0.00004 0.00000 -0.00662 -0.00664 1.87302 D1 2.68650 -0.00500 0.00000 -0.09014 -0.09144 2.59506 D2 0.68864 -0.01150 0.00000 -0.15187 -0.15096 0.53768 D3 -1.14374 0.00973 0.00000 0.00134 0.00043 -1.14330 D4 3.14159 0.00323 0.00000 -0.06039 -0.05909 3.08250 D5 -1.28057 0.00394 0.00000 0.04671 0.04688 -1.23369 D6 0.82659 0.00313 0.00000 0.03929 0.03947 0.86606 D7 2.90511 0.00380 0.00000 0.04875 0.04893 2.95404 D8 2.50535 -0.00378 0.00000 -0.03880 -0.03898 2.46637 D9 -1.67067 -0.00459 0.00000 -0.04621 -0.04639 -1.71705 D10 0.40785 -0.00392 0.00000 -0.03675 -0.03692 0.37093 D11 -1.39563 0.01065 0.00000 0.10512 0.10524 -1.29039 D12 0.60228 0.01548 0.00000 0.17896 0.17764 0.77993 D13 2.43470 -0.00395 0.00000 -0.05835 -0.05703 2.37767 D14 -1.85057 0.00088 0.00000 0.01550 0.01537 -1.83520 D15 -0.82646 -0.00336 0.00000 0.22718 0.22610 -0.60036 D16 1.28071 -0.00425 0.00000 0.21032 0.20924 1.48996 D17 -2.90497 -0.00453 0.00000 0.21065 0.20957 -2.69540 D18 1.67069 0.00463 0.00000 0.36392 0.36499 2.03568 D19 -2.50533 0.00374 0.00000 0.34706 0.34814 -2.15719 D20 -0.40783 0.00345 0.00000 0.34739 0.34847 -0.05936 Item Value Threshold Converged? Maximum Force 0.096553 0.000450 NO RMS Force 0.017808 0.000300 NO Maximum Displacement 0.745097 0.001800 NO RMS Displacement 0.222828 0.001200 NO Predicted change in Energy=-3.264164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069257 0.602844 0.072044 2 6 0 1.061857 0.649537 0.066804 3 1 0 -2.026176 1.120065 0.186199 4 1 0 1.290742 1.037705 1.053183 5 7 0 -0.043497 1.200184 -0.674755 6 1 0 -0.062364 2.221912 -0.638286 7 6 0 -1.214674 -0.887001 0.050890 8 1 0 -1.486240 -1.268435 1.043058 9 1 0 -1.993192 -1.195088 -0.660568 10 1 0 -0.284336 -1.393419 -0.251328 11 6 0 2.223413 0.114555 -0.697797 12 1 0 3.132415 0.690563 -0.479690 13 1 0 2.420277 -0.934024 -0.436102 14 1 0 2.061712 0.155823 -1.784568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.131632 0.000000 3 H 1.093729 3.125956 0.000000 4 H 2.592554 1.084439 3.429342 0.000000 5 N 1.402394 1.440462 2.163025 2.189147 0.000000 6 H 2.034646 2.057520 2.397999 2.468666 1.022553 7 C 1.497075 2.746597 2.169138 3.314543 2.500912 8 H 2.149053 3.335340 2.594353 3.609711 3.335636 9 H 2.150101 3.642119 2.465367 4.325104 3.088500 10 H 2.169271 2.467207 3.089181 3.176945 2.638952 11 C 3.416542 1.489977 4.455503 2.188153 2.513564 12 H 4.238650 2.141856 5.219094 2.421150 3.222450 13 H 3.846690 2.146132 4.937356 2.716898 3.268330 14 H 3.667398 2.161259 4.639452 3.070007 2.598900 6 7 8 9 10 6 H 0.000000 7 C 3.386462 0.000000 8 H 4.127573 1.097104 0.000000 9 H 3.924854 1.098718 1.778967 0.000000 10 H 3.642749 1.101510 1.770772 1.768333 0.000000 11 C 3.109546 3.658427 4.324901 4.415462 2.960088 12 H 3.546378 4.654826 5.242939 5.464453 4.008655 13 H 4.020487 3.667730 4.190540 4.426878 2.749567 14 H 3.177166 3.897576 4.755202 4.419342 3.202330 11 12 13 14 11 C 0.000000 12 H 1.098017 0.000000 13 H 1.098525 1.774351 0.000000 14 H 1.099510 1.770610 1.770508 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 6 0 -1.252192 0.518105 0.136333 2 6 0 0.824946 0.176180 0.471656 3 1 0 -2.113294 1.192376 0.146551 4 1 0 0.942990 0.451057 1.514017 5 7 0 -0.027455 0.966042 -0.379497 6 1 0 0.120349 1.969536 -0.250011 7 6 0 -1.641055 -0.915750 -0.048270 8 1 0 -2.139568 -1.305187 0.848090 9 1 0 -2.326304 -1.029885 -0.899497 10 1 0 -0.771594 -1.562325 -0.246516 11 6 0 1.993496 -0.510393 -0.147328 12 1 0 2.935414 -0.125005 0.264870 13 1 0 1.962653 -1.592076 0.041797 14 1 0 2.030372 -0.369634 -1.237167 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3447042 3.3563041 2.7602406 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 116.7104542073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.019256 0.004785 -0.004108 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108054187286 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0059 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 6 0.001886571 -0.010523915 -0.033812960 2 6 0.011896377 0.026481773 -0.010663968 3 1 0.007133236 0.004486331 0.012922634 4 1 -0.010956846 -0.013822464 0.002894813 5 7 -0.004016840 -0.008457500 0.041165043 6 1 0.000316875 0.001892359 -0.018565803 7 6 0.002153928 0.004552681 0.003619658 8 1 0.000336562 -0.000484621 0.000160674 9 1 -0.001236761 0.000364623 0.000386771 10 1 0.000139221 -0.000981285 0.000329619 11 6 -0.008047305 -0.002840679 0.000626814 12 1 0.000418203 -0.000187497 0.000480501 13 1 0.000126427 -0.000004745 0.000017285 14 1 -0.000149646 -0.000475060 0.000438917 ------------------------------------------------------------------- Cartesian Forces: Max 0.041165043 RMS 0.010930641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015244573 RMS 0.005114051 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 --- -0.07337 -0.00811 0.00045 0.00349 0.01214 Eigenvalues --- 0.02170 0.03350 0.04477 0.04514 0.04559 Eigenvalues --- 0.04608 0.07063 0.07599 0.09300 0.10025 Eigenvalues --- 0.10531 0.10566 0.11404 0.11617 0.12332 Eigenvalues --- 0.12844 0.14260 0.15962 0.25010 0.25845 Eigenvalues --- 0.25866 0.25984 0.26074 0.26153 0.27085 Eigenvalues --- 0.27328 0.27936 0.30879 0.36087 0.41615 Eigenvalues --- 0.44861 Eigenvectors required to have negative eigenvalues: A7 D3 D14 D1 D12 1 0.63507 0.41002 0.37331 0.34688 0.30769 R2 D13 A8 D4 D20 1 -0.16346 0.10973 -0.07155 0.06642 -0.05733 RFO step: Lambda0=4.259338907D-05 Lambda=-2.18206126D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11981309 RMS(Int)= 0.06200570 Iteration 2 RMS(Cart)= 0.07499883 RMS(Int)= 0.00618971 Iteration 3 RMS(Cart)= 0.00519058 RMS(Int)= 0.00398796 Iteration 4 RMS(Cart)= 0.00001518 RMS(Int)= 0.00398794 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00398794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06685 -0.00277 0.00000 -0.01424 -0.01424 2.05261 R2 2.65014 -0.01524 0.00000 -0.00318 -0.00318 2.64696 R3 2.82906 -0.00363 0.00000 -0.01112 -0.01112 2.81794 R4 2.04929 -0.00463 0.00000 -0.01882 -0.01882 2.03047 R5 2.72208 -0.01184 0.00000 -0.06557 -0.06557 2.65650 R6 2.81565 -0.00551 0.00000 -0.02097 -0.02097 2.79468 R7 1.93234 0.00122 0.00000 -0.01599 -0.01599 1.91635 R8 2.07323 0.00023 0.00000 0.00282 0.00282 2.07604 R9 2.07628 0.00052 0.00000 0.00233 0.00233 2.07861 R10 2.08155 0.00048 0.00000 -0.00498 -0.00498 2.07657 R11 2.07495 0.00034 0.00000 0.00211 0.00211 2.07706 R12 2.07591 0.00003 0.00000 0.00439 0.00439 2.08030 R13 2.07777 -0.00043 0.00000 -0.00008 -0.00008 2.07769 A1 2.08759 -0.00220 0.00000 0.01757 0.01352 2.10111 A2 1.96829 0.00101 0.00000 0.02961 0.02590 1.99418 A3 2.07992 0.00599 0.00000 0.03208 0.02842 2.10834 A4 2.08677 -0.00030 0.00000 0.05919 0.04357 2.13034 A5 2.01611 0.00577 0.00000 0.06701 0.05159 2.06770 A6 2.06156 -0.00116 0.00000 0.02109 0.00573 2.06728 A7 1.69542 -0.01136 0.00000 -0.00073 -0.00517 1.69025 A8 1.97481 0.00942 0.00000 0.10991 0.10491 2.07972 A9 1.95817 0.00730 0.00000 0.09554 0.08998 2.04815 A10 1.93613 0.00020 0.00000 -0.00771 -0.00772 1.92841 A11 1.93588 -0.00090 0.00000 -0.00134 -0.00139 1.93449 A12 1.95991 0.00145 0.00000 0.01857 0.01856 1.97846 A13 1.88885 -0.00023 0.00000 -0.00606 -0.00611 1.88274 A14 1.87271 -0.00090 0.00000 -0.00387 -0.00385 1.86886 A15 1.86699 0.00034 0.00000 -0.00017 -0.00023 1.86676 A16 1.93381 0.00010 0.00000 -0.00001 -0.00002 1.93379 A17 1.93927 -0.00007 0.00000 0.00475 0.00475 1.94401 A18 1.95961 0.00007 0.00000 0.00453 0.00451 1.96412 A19 1.88080 -0.00029 0.00000 -0.01342 -0.01342 1.86738 A20 1.87381 0.00036 0.00000 0.01020 0.01016 1.88397 A21 1.87302 -0.00018 0.00000 -0.00681 -0.00682 1.86621 D1 2.59506 -0.00660 0.00000 -0.23930 -0.23767 2.35738 D2 0.53768 -0.01219 0.00000 -0.38902 -0.39066 0.14702 D3 -1.14330 0.00255 0.00000 -0.08436 -0.08272 -1.22603 D4 3.08250 -0.00305 0.00000 -0.23408 -0.23571 2.84679 D5 -1.23369 0.00355 0.00000 0.06768 0.06815 -1.16554 D6 0.86606 0.00279 0.00000 0.05401 0.05450 0.92056 D7 2.95404 0.00358 0.00000 0.06537 0.06589 3.01994 D8 2.46637 -0.00382 0.00000 -0.07329 -0.07381 2.39257 D9 -1.71705 -0.00457 0.00000 -0.08696 -0.08746 -1.80452 D10 0.37093 -0.00379 0.00000 -0.07560 -0.07606 0.29486 D11 -1.29039 0.00517 0.00000 0.29404 0.29306 -0.99732 D12 0.77993 0.01252 0.00000 0.45387 0.45540 1.23533 D13 2.37767 -0.00534 0.00000 -0.02674 -0.02827 2.34940 D14 -1.83520 0.00201 0.00000 0.13309 0.13407 -1.70114 D15 -0.60036 -0.00390 0.00000 0.09544 0.09471 -0.50565 D16 1.48996 -0.00424 0.00000 0.08168 0.08094 1.57089 D17 -2.69540 -0.00447 0.00000 0.07939 0.07863 -2.61676 D18 2.03568 0.00449 0.00000 0.40185 0.40260 2.43828 D19 -2.15719 0.00415 0.00000 0.38809 0.38883 -1.76836 D20 -0.05936 0.00392 0.00000 0.38579 0.38653 0.32717 Item Value Threshold Converged? Maximum Force 0.015245 0.000450 NO RMS Force 0.005114 0.000300 NO Maximum Displacement 0.583267 0.001800 NO RMS Displacement 0.185359 0.001200 NO Predicted change in Energy=-2.114612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033692 0.577641 0.050903 2 6 0 1.059782 0.733157 0.025387 3 1 0 -1.925755 1.136390 0.318925 4 1 0 1.155600 0.964179 1.070351 5 7 0 -0.037896 1.168336 -0.737428 6 1 0 -0.096284 2.158829 -0.946938 7 6 0 -1.206673 -0.903209 0.079441 8 1 0 -1.373567 -1.251125 1.108037 9 1 0 -2.073953 -1.207560 -0.524785 10 1 0 -0.337045 -1.450997 -0.309410 11 6 0 2.229040 0.167482 -0.681670 12 1 0 3.166631 0.511092 -0.222373 13 1 0 2.232424 -0.932398 -0.635651 14 1 0 2.252069 0.443405 -1.745703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099398 0.000000 3 H 1.086192 3.026912 0.000000 4 H 2.445749 1.074478 3.176326 0.000000 5 N 1.400713 1.405762 2.163543 2.175817 0.000000 6 H 2.091549 2.077124 2.448419 2.657792 1.014090 7 C 1.491192 2.795968 2.175867 3.170075 2.514879 8 H 2.139493 3.321249 2.574458 3.362392 3.323184 9 H 2.144878 3.726845 2.495578 4.206058 3.136181 10 H 2.174974 2.614143 3.100544 3.156708 2.670879 11 C 3.369023 1.478879 4.382043 2.203765 2.478673 12 H 4.209729 2.132958 5.159108 2.433242 3.311532 13 H 3.663207 2.141526 4.741471 2.768934 3.094801 14 H 3.747271 2.154592 4.711383 3.066531 2.605011 6 7 8 9 10 6 H 0.000000 7 C 3.415039 0.000000 8 H 4.181167 1.098594 0.000000 9 H 3.927081 1.099952 1.777230 0.000000 10 H 3.673588 1.098876 1.767337 1.767059 0.000000 11 C 3.072941 3.678287 4.265475 4.520078 3.056607 12 H 3.726479 4.606205 5.048643 5.523490 4.016605 13 H 3.882713 3.512776 4.018110 4.316583 2.641505 14 H 3.015869 4.136111 4.915333 4.788611 3.514997 11 12 13 14 11 C 0.000000 12 H 1.099135 0.000000 13 H 1.100847 1.768390 0.000000 14 H 1.099468 1.778072 1.767890 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 6 0 -1.211902 0.514991 0.150752 2 6 0 0.839076 0.198052 0.467784 3 1 0 -2.006815 1.223869 0.363868 4 1 0 0.787886 0.275438 1.538249 5 7 0 0.008725 0.956450 -0.375729 6 1 0 0.189921 1.952456 -0.435050 7 6 0 -1.681587 -0.881698 -0.077954 8 1 0 -2.099175 -1.303235 0.846620 9 1 0 -2.467813 -0.909178 -0.846711 10 1 0 -0.884105 -1.560537 -0.410711 11 6 0 1.979194 -0.527495 -0.132878 12 1 0 2.867334 -0.460577 0.511192 13 1 0 1.752753 -1.597452 -0.258502 14 1 0 2.250258 -0.139037 -1.125075 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4704915 3.3544220 2.7787279 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 116.9670633397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.018704 0.003155 0.012444 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.905696805008E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0049 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 6 0.000893661 0.002454871 -0.024386450 2 6 0.011282356 0.012700595 -0.005157784 3 1 0.003500441 0.002664928 0.006272071 4 1 -0.004486346 -0.008725484 0.004385027 5 7 -0.014759446 -0.006379837 0.028655917 6 1 -0.001397165 -0.001810338 -0.011571956 7 6 0.002218628 0.001837693 0.002232232 8 1 0.000065722 -0.000562154 0.000085402 9 1 -0.000380395 0.000480883 0.000313155 10 1 0.000586675 0.000334344 -0.000211013 11 6 0.002275240 -0.002724044 -0.000174098 12 1 0.000489303 -0.000182780 -0.000475333 13 1 -0.000371213 0.000078994 -0.000110131 14 1 0.000082539 -0.000167670 0.000142962 ------------------------------------------------------------------- Cartesian Forces: Max 0.028655917 RMS 0.007460489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016768305 RMS 0.003352525 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 --- -0.07256 -0.00403 0.00048 0.00959 0.01184 Eigenvalues --- 0.01969 0.03323 0.04477 0.04513 0.04561 Eigenvalues --- 0.04608 0.06780 0.07415 0.09241 0.10020 Eigenvalues --- 0.10519 0.10546 0.11401 0.11608 0.12329 Eigenvalues --- 0.12845 0.14229 0.15921 0.25005 0.25846 Eigenvalues --- 0.25866 0.25983 0.26074 0.26154 0.27072 Eigenvalues --- 0.27321 0.27936 0.31085 0.36022 0.41728 Eigenvalues --- 0.44836 Eigenvectors required to have negative eigenvalues: A7 D3 D14 D12 D1 1 0.59897 0.40491 0.39621 0.36495 0.33449 R2 A8 D13 D11 R5 1 -0.15580 -0.10962 0.09764 0.06639 -0.05357 RFO step: Lambda0=1.547881271D-03 Lambda=-8.85622785D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15598446 RMS(Int)= 0.04580337 Iteration 2 RMS(Cart)= 0.04520123 RMS(Int)= 0.00235865 Iteration 3 RMS(Cart)= 0.00191726 RMS(Int)= 0.00180314 Iteration 4 RMS(Cart)= 0.00000296 RMS(Int)= 0.00180313 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00180313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05261 0.00004 0.00000 -0.00366 -0.00366 2.04894 R2 2.64696 -0.01677 0.00000 -0.06545 -0.06545 2.58151 R3 2.81794 -0.00232 0.00000 0.00350 0.00350 2.82145 R4 2.03047 0.00199 0.00000 0.00584 0.00584 2.03631 R5 2.65650 0.00618 0.00000 -0.01628 -0.01628 2.64022 R6 2.79468 0.00340 0.00000 -0.00402 -0.00402 2.79066 R7 1.91635 0.00070 0.00000 -0.00673 -0.00673 1.90963 R8 2.07604 0.00025 0.00000 0.00035 0.00035 2.07639 R9 2.07861 -0.00001 0.00000 -0.00143 -0.00143 2.07718 R10 2.07657 0.00037 0.00000 -0.00326 -0.00326 2.07331 R11 2.07706 0.00016 0.00000 0.00209 0.00209 2.07915 R12 2.08030 -0.00008 0.00000 -0.00205 -0.00205 2.07825 R13 2.07769 -0.00018 0.00000 0.00093 0.00093 2.07862 A1 2.10111 -0.00033 0.00000 0.04112 0.03980 2.14091 A2 1.99418 0.00240 0.00000 0.00646 0.00472 1.99891 A3 2.10834 -0.00050 0.00000 -0.00905 -0.01057 2.09777 A4 2.13034 -0.00035 0.00000 0.00565 -0.00173 2.12861 A5 2.06770 0.00005 0.00000 0.00882 0.00143 2.06913 A6 2.06728 0.00119 0.00000 0.02535 0.01796 2.08525 A7 1.69025 0.00389 0.00000 -0.09876 -0.09802 1.59223 A8 2.07972 -0.00002 0.00000 0.06755 0.06832 2.14805 A9 2.04815 0.00313 0.00000 0.06425 0.06510 2.11325 A10 1.92841 0.00095 0.00000 -0.00073 -0.00073 1.92768 A11 1.93449 -0.00062 0.00000 -0.00081 -0.00081 1.93367 A12 1.97846 -0.00086 0.00000 -0.00151 -0.00151 1.97695 A13 1.88274 -0.00015 0.00000 -0.00261 -0.00261 1.88013 A14 1.86886 -0.00001 0.00000 0.00131 0.00131 1.87017 A15 1.86676 0.00073 0.00000 0.00446 0.00446 1.87122 A16 1.93379 0.00111 0.00000 -0.00389 -0.00393 1.92986 A17 1.94401 -0.00060 0.00000 0.00608 0.00607 1.95008 A18 1.96412 0.00001 0.00000 -0.00487 -0.00490 1.95922 A19 1.86738 -0.00006 0.00000 0.01015 0.01014 1.87752 A20 1.88397 -0.00045 0.00000 -0.01037 -0.01044 1.87354 A21 1.86621 -0.00006 0.00000 0.00342 0.00342 1.86963 D1 2.35738 -0.00061 0.00000 -0.26438 -0.26527 2.09212 D2 0.14702 -0.00765 0.00000 -0.30705 -0.30746 -0.16044 D3 -1.22603 0.00411 0.00000 -0.16131 -0.16090 -1.38693 D4 2.84679 -0.00293 0.00000 -0.20399 -0.20310 2.64369 D5 -1.16554 0.00174 0.00000 0.03709 0.03677 -1.12877 D6 0.92056 0.00177 0.00000 0.03284 0.03252 0.95308 D7 3.01994 0.00166 0.00000 0.03696 0.03664 3.05657 D8 2.39257 -0.00211 0.00000 -0.06869 -0.06837 2.32420 D9 -1.80452 -0.00208 0.00000 -0.07294 -0.07262 -1.87714 D10 0.29486 -0.00219 0.00000 -0.06882 -0.06850 0.22636 D11 -0.99732 0.00338 0.00000 0.17912 0.17913 -0.81819 D12 1.23533 0.00801 0.00000 0.22559 0.22520 1.46054 D13 2.34940 -0.00166 0.00000 -0.04800 -0.04762 2.30178 D14 -1.70114 0.00297 0.00000 -0.00153 -0.00154 -1.70268 D15 -0.50565 -0.00240 0.00000 -0.40199 -0.40205 -0.90770 D16 1.57089 -0.00213 0.00000 -0.38784 -0.38792 1.18298 D17 -2.61676 -0.00261 0.00000 -0.38253 -0.38264 -2.99940 D18 2.43828 0.00241 0.00000 -0.18361 -0.18351 2.25478 D19 -1.76836 0.00268 0.00000 -0.16946 -0.16937 -1.93773 D20 0.32717 0.00219 0.00000 -0.16415 -0.16409 0.16308 Item Value Threshold Converged? Maximum Force 0.016768 0.000450 NO RMS Force 0.003353 0.000300 NO Maximum Displacement 0.558633 0.001800 NO RMS Displacement 0.187996 0.001200 NO Predicted change in Energy=-7.004260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948571 0.589733 0.057023 2 6 0 1.015877 0.787921 0.016398 3 1 0 -1.732531 1.138814 0.566455 4 1 0 1.005285 0.911218 1.086835 5 7 0 -0.055728 1.189764 -0.784975 6 1 0 -0.146300 2.147970 -1.092885 7 6 0 -1.166884 -0.885844 -0.007762 8 1 0 -1.149911 -1.321055 1.001011 9 1 0 -2.144018 -1.116425 -0.455280 10 1 0 -0.406723 -1.410921 -0.599529 11 6 0 2.191662 0.149789 -0.608999 12 1 0 3.119032 0.643352 -0.282026 13 1 0 2.268923 -0.913772 -0.340036 14 1 0 2.160568 0.204677 -1.707146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.974838 0.000000 3 H 1.084253 2.824789 0.000000 4 H 2.231909 1.077567 2.796110 0.000000 5 N 1.366077 1.397145 2.154211 2.169564 0.000000 6 H 2.096195 2.104971 2.507575 2.758059 1.010530 7 C 1.493045 2.750731 2.179202 3.024217 2.479290 8 H 2.140738 3.179290 2.565003 3.104074 3.269739 9 H 2.145349 3.719402 2.509854 4.050625 3.128604 10 H 2.174230 2.690365 3.101360 3.198425 2.630808 11 C 3.240092 1.476754 4.214161 2.205247 2.482595 12 H 4.082061 2.129135 4.950057 2.532481 3.260464 13 H 3.573577 2.143112 4.587643 2.638812 3.166519 14 H 3.595456 2.149673 4.604138 3.104869 2.594757 6 7 8 9 10 6 H 0.000000 7 C 3.379810 0.000000 8 H 4.174419 1.098781 0.000000 9 H 3.879909 1.099195 1.775078 0.000000 10 H 3.602351 1.097150 1.766956 1.767973 0.000000 11 C 3.113349 3.565649 3.990191 4.519408 3.031091 12 H 3.685616 4.558809 4.871237 5.552164 4.092896 13 H 3.971694 3.451949 3.694958 4.419094 2.733784 14 H 3.078205 3.892182 4.541062 4.673536 3.229235 11 12 13 14 11 C 0.000000 12 H 1.100241 0.000000 13 H 1.099761 1.775017 0.000000 14 H 1.099958 1.772585 1.769650 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 6 0 -1.132308 0.493559 0.200767 2 6 0 0.812381 0.254965 0.448246 3 1 0 -1.860079 1.141018 0.676950 4 1 0 0.656193 0.254887 1.514433 5 7 0 -0.013840 0.972738 -0.420187 6 1 0 0.141591 1.955862 -0.594774 7 6 0 -1.631330 -0.879789 -0.105950 8 1 0 -1.863992 -1.419864 0.822223 9 1 0 -2.550661 -0.835716 -0.706881 10 1 0 -0.908555 -1.489357 -0.662514 11 6 0 1.919250 -0.552336 -0.103032 12 1 0 2.862928 -0.316971 0.411367 13 1 0 1.735868 -1.630114 0.016300 14 1 0 2.075619 -0.367300 -1.175980 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2112225 3.5627774 2.9237498 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 117.9023316255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004644 -0.005066 -0.001021 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874655290036E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 6 -0.024323327 -0.018501465 0.008630884 2 6 0.009531664 0.000121008 0.008935377 3 1 0.000165768 0.002157166 0.003252519 4 1 0.005091109 0.001250943 0.005415633 5 7 0.007734737 0.022382150 -0.019577837 6 1 -0.001089849 -0.000014191 -0.004930179 7 6 -0.001958534 -0.002228918 0.001710590 8 1 -0.000192567 -0.000541462 -0.000137503 9 1 -0.000131492 -0.000034737 -0.000047586 10 1 0.000520248 -0.000057202 -0.000846631 11 6 0.003838387 -0.003635804 -0.002367763 12 1 0.000225024 -0.000490916 0.000093363 13 1 0.000183641 0.000011964 -0.000075295 14 1 0.000405189 -0.000418534 -0.000055573 ------------------------------------------------------------------- Cartesian Forces: Max 0.024323327 RMS 0.007348642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033119935 RMS 0.006077147 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 --- -0.07219 -0.00262 0.00048 0.01055 0.01126 Eigenvalues --- 0.01779 0.03333 0.04476 0.04518 0.04561 Eigenvalues --- 0.04608 0.06348 0.07321 0.09173 0.09981 Eigenvalues --- 0.10508 0.10530 0.11400 0.11606 0.12326 Eigenvalues --- 0.12844 0.14252 0.15935 0.25020 0.25846 Eigenvalues --- 0.25866 0.25982 0.26074 0.26153 0.27107 Eigenvalues --- 0.27312 0.27942 0.31095 0.36408 0.41713 Eigenvalues --- 0.45703 Eigenvectors required to have negative eigenvalues: A7 D3 D14 D12 D1 1 0.58220 0.40813 0.39851 0.37029 0.34046 R2 A8 D13 D11 R5 1 -0.16643 -0.11981 0.09997 0.07175 -0.05977 RFO step: Lambda0=1.783926890D-06 Lambda=-8.51024976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15686123 RMS(Int)= 0.06753390 Iteration 2 RMS(Cart)= 0.08830977 RMS(Int)= 0.00730547 Iteration 3 RMS(Cart)= 0.00735391 RMS(Int)= 0.00187245 Iteration 4 RMS(Cart)= 0.00003525 RMS(Int)= 0.00187222 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00187222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 0.00250 0.00000 0.00063 0.00063 2.04957 R2 2.58151 0.03312 0.00000 0.11221 0.11221 2.69372 R3 2.82145 0.00306 0.00000 -0.01787 -0.01787 2.80358 R4 2.03631 0.00547 0.00000 0.01398 0.01398 2.05028 R5 2.64022 0.02254 0.00000 0.03467 0.03467 2.67490 R6 2.79066 0.00668 0.00000 0.03296 0.03296 2.82362 R7 1.90963 0.00159 0.00000 -0.01655 -0.01655 1.89307 R8 2.07639 0.00009 0.00000 -0.00022 -0.00022 2.07617 R9 2.07718 0.00014 0.00000 0.00243 0.00243 2.07961 R10 2.07331 0.00084 0.00000 0.00853 0.00853 2.08185 R11 2.07915 0.00000 0.00000 -0.00060 -0.00060 2.07855 R12 2.07825 -0.00002 0.00000 -0.00355 -0.00355 2.07470 R13 2.07862 0.00002 0.00000 -0.00448 -0.00448 2.07414 A1 2.14091 -0.00156 0.00000 -0.03880 -0.03985 2.10105 A2 1.99891 -0.00038 0.00000 0.07533 0.07498 2.07389 A3 2.09777 0.00223 0.00000 -0.01693 -0.01761 2.08016 A4 2.12861 0.00554 0.00000 0.11380 0.11344 2.24206 A5 2.06913 -0.00347 0.00000 -0.06461 -0.06475 2.00438 A6 2.08525 -0.00207 0.00000 -0.04993 -0.05016 2.03509 A7 1.59223 0.01087 0.00000 0.11446 0.10789 1.70012 A8 2.14805 -0.00021 0.00000 0.02147 0.01365 2.16169 A9 2.11325 -0.00317 0.00000 0.03922 0.03284 2.14609 A10 1.92768 0.00105 0.00000 0.02271 0.02275 1.95043 A11 1.93367 -0.00014 0.00000 -0.00508 -0.00517 1.92851 A12 1.97695 -0.00067 0.00000 -0.01853 -0.01857 1.95838 A13 1.88013 -0.00033 0.00000 -0.00383 -0.00385 1.87628 A14 1.87017 0.00004 0.00000 0.00535 0.00543 1.87561 A15 1.87122 0.00004 0.00000 -0.00041 -0.00056 1.87066 A16 1.92986 0.00039 0.00000 0.00512 0.00511 1.93497 A17 1.95008 -0.00007 0.00000 -0.01094 -0.01092 1.93916 A18 1.95922 0.00078 0.00000 0.00586 0.00586 1.96508 A19 1.87752 -0.00045 0.00000 0.00070 0.00070 1.87822 A20 1.87354 -0.00028 0.00000 -0.00364 -0.00366 1.86988 A21 1.86963 -0.00044 0.00000 0.00288 0.00289 1.87253 D1 2.09212 0.00018 0.00000 -0.10806 -0.10610 1.98602 D2 -0.16044 -0.00483 0.00000 -0.26963 -0.26928 -0.42972 D3 -1.38693 0.00114 0.00000 -0.02358 -0.02393 -1.41086 D4 2.64369 -0.00387 0.00000 -0.18514 -0.18710 2.45659 D5 -1.12877 0.00026 0.00000 0.01117 0.01197 -1.11680 D6 0.95308 0.00044 0.00000 0.01777 0.01856 0.97163 D7 3.05657 -0.00007 0.00000 0.00071 0.00163 3.05821 D8 2.32420 -0.00035 0.00000 -0.04725 -0.04813 2.27607 D9 -1.87714 -0.00017 0.00000 -0.04065 -0.04154 -1.91868 D10 0.22636 -0.00069 0.00000 -0.05772 -0.05846 0.16790 D11 -0.81819 -0.00571 0.00000 -0.07570 -0.07646 -0.89465 D12 1.46054 0.00111 0.00000 0.06622 0.06960 1.53013 D13 2.30178 -0.00587 0.00000 -0.11702 -0.12040 2.18138 D14 -1.70268 0.00096 0.00000 0.02489 0.02566 -1.67702 D15 -0.90770 0.00030 0.00000 -0.40341 -0.40239 -1.31009 D16 1.18298 -0.00005 0.00000 -0.40631 -0.40529 0.77768 D17 -2.99940 -0.00012 0.00000 -0.40622 -0.40522 2.87856 D18 2.25478 0.00034 0.00000 -0.36571 -0.36672 1.88806 D19 -1.93773 -0.00002 0.00000 -0.36861 -0.36962 -2.30735 D20 0.16308 -0.00009 0.00000 -0.36852 -0.36955 -0.20647 Item Value Threshold Converged? Maximum Force 0.033120 0.000450 NO RMS Force 0.006077 0.000300 NO Maximum Displacement 0.745055 0.001800 NO RMS Displacement 0.226167 0.001200 NO Predicted change in Energy=-8.109850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021985 0.560377 0.090924 2 6 0 1.093099 0.846246 0.116354 3 1 0 -1.773808 1.137299 0.618418 4 1 0 1.220907 0.951685 1.188592 5 7 0 -0.017809 1.217224 -0.678556 6 1 0 -0.125408 2.132335 -1.071673 7 6 0 -1.236003 -0.896295 -0.091669 8 1 0 -1.253017 -1.428892 0.869117 9 1 0 -2.198089 -1.084705 -0.591622 10 1 0 -0.451128 -1.357960 -0.711755 11 6 0 2.213671 0.148608 -0.583812 12 1 0 3.088961 0.808265 -0.676292 13 1 0 2.528937 -0.746217 -0.031321 14 1 0 1.942354 -0.172750 -1.597621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134467 0.000000 3 H 1.084585 2.925053 0.000000 4 H 2.527560 1.084963 3.054156 0.000000 5 N 1.425454 1.415494 2.184505 2.256362 0.000000 6 H 2.150938 2.133118 2.561977 2.883625 1.001772 7 C 1.483590 2.916237 2.220126 3.330241 2.509063 8 H 2.148523 3.353679 2.630477 3.448117 3.304991 9 H 2.134335 3.880943 2.565446 4.359539 3.171759 10 H 2.156429 2.815835 3.121723 3.426584 2.611597 11 C 3.330810 1.494194 4.280521 2.184474 2.475969 12 H 4.189266 2.147835 5.042922 2.643480 3.133572 13 H 3.785654 2.149274 4.741667 2.466171 3.280233 14 H 3.489409 2.167326 4.520722 3.089955 2.572732 6 7 8 9 10 6 H 0.000000 7 C 3.371414 0.000000 8 H 4.209573 1.098662 0.000000 9 H 3.856916 1.100482 1.773524 0.000000 10 H 3.523889 1.101667 1.774038 1.772278 0.000000 11 C 3.105555 3.637895 4.076449 4.580911 3.063865 12 H 3.498808 4.685363 5.123078 5.616351 4.150424 13 H 4.051412 3.768413 3.947151 4.772136 3.117372 14 H 3.140969 3.590734 4.227657 4.357404 2.813937 11 12 13 14 11 C 0.000000 12 H 1.099924 0.000000 13 H 1.097885 1.773705 0.000000 14 H 1.097585 1.768034 1.768118 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 6 0 -1.200951 0.503076 0.191213 2 6 0 0.907004 0.323766 0.474630 3 1 0 -1.871250 1.221825 0.649933 4 1 0 0.921996 0.384312 1.557799 5 7 0 0.006757 0.937371 -0.429067 6 1 0 0.145823 1.859372 -0.795295 7 6 0 -1.696723 -0.870043 -0.072970 8 1 0 -1.944538 -1.399442 0.857290 9 1 0 -2.608176 -0.838770 -0.688872 10 1 0 -0.958459 -1.482169 -0.615128 11 6 0 1.930131 -0.590310 -0.117224 12 1 0 2.930560 -0.134644 -0.080596 13 1 0 1.977150 -1.539662 0.432202 14 1 0 1.722826 -0.831356 -1.167755 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1025393 3.3550031 2.7933222 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 116.6294658348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 0.033968 -0.011319 0.004826 Ang= 4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.897746614918E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0049 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 6 0.028030957 0.020954420 -0.014623503 2 6 -0.006507252 -0.006599612 -0.015338854 3 1 0.000658209 -0.002045250 -0.001811606 4 1 -0.012078997 0.000204423 -0.003676100 5 7 -0.012148544 -0.018449243 0.031365567 6 1 -0.000480873 0.001558700 -0.000182696 7 6 0.003558302 0.000801320 0.001938806 8 1 0.000139098 0.000149571 -0.000033975 9 1 -0.000000738 0.000333142 0.000095741 10 1 -0.000717247 -0.000350216 0.000656491 11 6 -0.000464964 0.003432167 0.001947000 12 1 -0.000016704 -0.000098506 0.000113917 13 1 0.000063690 -0.000051896 -0.000086914 14 1 -0.000034937 0.000160979 -0.000363874 ------------------------------------------------------------------- Cartesian Forces: Max 0.031365567 RMS 0.009044778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038890482 RMS 0.007460170 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07073 -0.00921 0.00049 0.01084 0.01145 Eigenvalues --- 0.01878 0.03391 0.04477 0.04520 0.04561 Eigenvalues --- 0.04608 0.06483 0.07425 0.09097 0.10154 Eigenvalues --- 0.10503 0.10526 0.11406 0.11635 0.12329 Eigenvalues --- 0.12844 0.14407 0.16004 0.25052 0.25850 Eigenvalues --- 0.25866 0.25983 0.26075 0.26156 0.27228 Eigenvalues --- 0.27347 0.27976 0.31107 0.37188 0.41709 Eigenvalues --- 0.47218 Eigenvectors required to have negative eigenvalues: A7 D14 D3 D12 D1 1 0.55388 0.41065 0.40753 0.38142 0.34464 R2 A8 D13 A9 D11 1 -0.16338 -0.16292 0.09114 -0.06617 0.06192 RFO step: Lambda0=4.960168511D-06 Lambda=-1.47875102D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.11460526 RMS(Int)= 0.02815074 Iteration 2 RMS(Cart)= 0.04016647 RMS(Int)= 0.00214376 Iteration 3 RMS(Cart)= 0.00150303 RMS(Int)= 0.00158137 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00158137 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04957 -0.00243 0.00000 0.00159 0.00159 2.05116 R2 2.69372 -0.03889 0.00000 -0.12047 -0.12047 2.57324 R3 2.80358 -0.00167 0.00000 0.01433 0.01433 2.81791 R4 2.05028 -0.00504 0.00000 -0.00197 -0.00197 2.04831 R5 2.67490 -0.02394 0.00000 -0.05150 -0.05150 2.62340 R6 2.82362 -0.00270 0.00000 -0.01448 -0.01448 2.80914 R7 1.89307 0.00155 0.00000 0.00712 0.00712 1.90020 R8 2.07617 -0.00010 0.00000 -0.00152 -0.00152 2.07465 R9 2.07961 -0.00010 0.00000 -0.00174 -0.00174 2.07786 R10 2.08185 -0.00073 0.00000 -0.00192 -0.00192 2.07993 R11 2.07855 -0.00008 0.00000 0.00113 0.00113 2.07968 R12 2.07470 0.00002 0.00000 -0.00091 -0.00091 2.07379 R13 2.07414 0.00030 0.00000 0.00100 0.00100 2.07513 A1 2.10105 0.00062 0.00000 0.03313 0.03306 2.13411 A2 2.07389 -0.00048 0.00000 -0.04894 -0.04930 2.02459 A3 2.08016 0.00018 0.00000 0.02448 0.02424 2.10440 A4 2.24206 -0.01559 0.00000 -0.17137 -0.17234 2.06971 A5 2.00438 0.00656 0.00000 0.08727 0.08608 2.09045 A6 2.03509 0.00903 0.00000 0.08879 0.08771 2.12280 A7 1.70012 -0.01706 0.00000 -0.10496 -0.10445 1.59566 A8 2.16169 0.00348 0.00000 0.04707 0.04783 2.20952 A9 2.14609 0.00934 0.00000 0.07034 0.07063 2.21672 A10 1.95043 -0.00037 0.00000 -0.00772 -0.00771 1.94271 A11 1.92851 -0.00059 0.00000 0.00017 0.00016 1.92866 A12 1.95838 0.00119 0.00000 0.00872 0.00872 1.96710 A13 1.87628 0.00024 0.00000 0.00325 0.00325 1.87953 A14 1.87561 -0.00040 0.00000 -0.00509 -0.00507 1.87053 A15 1.87066 -0.00008 0.00000 0.00070 0.00068 1.87134 A16 1.93497 -0.00004 0.00000 -0.00013 -0.00014 1.93483 A17 1.93916 0.00021 0.00000 0.00339 0.00339 1.94254 A18 1.96508 -0.00009 0.00000 -0.00130 -0.00130 1.96377 A19 1.87822 -0.00010 0.00000 -0.00170 -0.00170 1.87652 A20 1.86988 -0.00003 0.00000 -0.00266 -0.00267 1.86721 A21 1.87253 0.00004 0.00000 0.00225 0.00225 1.87477 D1 1.98602 0.00098 0.00000 0.02756 0.02705 2.01307 D2 -0.42972 0.00308 0.00000 -0.00375 -0.00442 -0.43414 D3 -1.41086 0.00233 0.00000 0.05906 0.05973 -1.35113 D4 2.45659 0.00442 0.00000 0.02775 0.02825 2.48485 D5 -1.11680 0.00088 0.00000 0.00161 0.00120 -1.11561 D6 0.97163 0.00054 0.00000 0.00075 0.00034 0.97197 D7 3.05821 0.00082 0.00000 0.00751 0.00712 3.06533 D8 2.27607 -0.00060 0.00000 -0.04128 -0.04088 2.23519 D9 -1.91868 -0.00094 0.00000 -0.04214 -0.04174 -1.96042 D10 0.16790 -0.00066 0.00000 -0.03538 -0.03496 0.13294 D11 -0.89465 0.00592 0.00000 -0.00580 -0.00110 -0.89576 D12 1.53013 0.00062 0.00000 0.01271 0.01681 1.54695 D13 2.18138 0.00622 0.00000 0.09108 0.08697 2.26835 D14 -1.67702 0.00092 0.00000 0.10958 0.10489 -1.57213 D15 -1.31009 -0.00021 0.00000 -0.24237 -0.23948 -1.54957 D16 0.77768 -0.00022 0.00000 -0.24237 -0.23948 0.53820 D17 2.87856 -0.00008 0.00000 -0.23798 -0.23509 2.64347 D18 1.88806 0.00040 0.00000 -0.31593 -0.31882 1.56924 D19 -2.30735 0.00039 0.00000 -0.31593 -0.31882 -2.62617 D20 -0.20647 0.00053 0.00000 -0.31154 -0.31443 -0.52090 Item Value Threshold Converged? Maximum Force 0.038890 0.000450 NO RMS Force 0.007460 0.000300 NO Maximum Displacement 0.472912 0.001800 NO RMS Displacement 0.134328 0.001200 NO Predicted change in Energy=-1.149313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949812 0.603493 0.075129 2 6 0 1.013034 0.754098 0.072014 3 1 0 -1.678609 1.121863 0.690186 4 1 0 0.970653 0.849708 1.150877 5 7 0 -0.033365 1.267701 -0.681961 6 1 0 -0.117882 2.202681 -1.042212 7 6 0 -1.179795 -0.856828 -0.120234 8 1 0 -1.107824 -1.402627 0.829617 9 1 0 -2.182555 -1.036857 -0.533865 10 1 0 -0.455239 -1.312176 -0.812414 11 6 0 2.190199 0.108520 -0.566180 12 1 0 2.976567 0.848909 -0.777361 13 1 0 2.625912 -0.659281 0.085682 14 1 0 1.939397 -0.373983 -1.520194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.968618 0.000000 3 H 1.085426 2.786096 0.000000 4 H 2.214959 1.083921 2.702757 0.000000 5 N 1.361702 1.388242 2.147297 2.131213 0.000000 6 H 2.120840 2.149154 2.570066 2.797335 1.005541 7 C 1.491172 2.727735 2.195635 3.025296 2.478600 8 H 2.149125 3.118247 2.591966 3.081605 3.251151 9 H 2.140391 3.713004 2.532259 4.042302 3.154669 10 H 2.168437 2.684684 3.111107 3.249834 2.617396 11 C 3.242830 1.486533 4.192016 2.232698 2.510248 12 H 4.025348 2.141469 4.888647 2.782409 3.040425 13 H 3.792165 2.144576 4.697532 2.480237 3.372580 14 H 3.442098 2.160056 4.495921 3.093623 2.699917 6 7 8 9 10 6 H 0.000000 7 C 3.367239 0.000000 8 H 4.181146 1.097859 0.000000 9 H 3.875035 1.099559 1.774238 0.000000 10 H 3.538479 1.100653 1.769269 1.771161 0.000000 11 C 3.152674 3.533783 3.887001 4.520389 3.012864 12 H 3.387988 4.540562 4.932955 5.498359 4.055713 13 H 4.122060 3.816390 3.879019 4.862896 3.275109 14 H 3.331675 3.452881 3.983124 4.289841 2.667478 11 12 13 14 11 C 0.000000 12 H 1.100521 0.000000 13 H 1.097401 1.772692 0.000000 14 H 1.098113 1.767197 1.769615 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 6 0 -1.141175 0.484384 0.198322 2 6 0 0.801425 0.271377 0.435781 3 1 0 -1.838034 1.105207 0.752502 4 1 0 0.640325 0.333776 1.505845 5 7 0 -0.032656 0.995820 -0.404878 6 1 0 0.097001 1.942888 -0.716911 7 6 0 -1.600823 -0.900609 -0.108455 8 1 0 -1.748175 -1.484575 0.809459 9 1 0 -2.558957 -0.877921 -0.647430 10 1 0 -0.887105 -1.455937 -0.735874 11 6 0 1.916098 -0.556029 -0.095901 12 1 0 2.842043 0.034272 -0.168830 13 1 0 2.121945 -1.414109 0.556491 14 1 0 1.706395 -0.949078 -1.099589 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0274125 3.6120022 2.9345780 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 117.9381763520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.011999 0.003677 -0.013843 Ang= -2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878185205529E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 6 -0.021843380 -0.016347147 0.014700562 2 6 0.011034332 -0.000294169 0.010224277 3 1 -0.002350346 0.000415179 0.000073235 4 1 0.009695307 -0.001721821 0.004017906 5 7 0.008295318 0.021530211 -0.028358694 6 1 0.001372589 -0.000363574 -0.000857876 7 6 -0.002840881 -0.003253997 -0.001329715 8 1 -0.000053277 0.000095415 0.000101037 9 1 -0.000027891 -0.000329477 0.000096149 10 1 -0.000713096 -0.000060976 0.000367467 11 6 -0.001840318 0.000344076 0.001123747 12 1 -0.000356079 0.000172303 0.000068149 13 1 0.000058531 -0.000287591 -0.000075798 14 1 -0.000430808 0.000101569 -0.000150445 ------------------------------------------------------------------- Cartesian Forces: Max 0.028358694 RMS 0.007975322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036020358 RMS 0.006777770 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 --- -0.07051 -0.00801 0.00049 0.01122 0.01159 Eigenvalues --- 0.01859 0.03393 0.04477 0.04521 0.04562 Eigenvalues --- 0.04609 0.06879 0.07529 0.09072 0.10367 Eigenvalues --- 0.10501 0.10559 0.11414 0.11718 0.12343 Eigenvalues --- 0.12853 0.14653 0.16077 0.25091 0.25849 Eigenvalues --- 0.25866 0.25983 0.26075 0.26157 0.27298 Eigenvalues --- 0.27488 0.28018 0.31200 0.38351 0.41730 Eigenvalues --- 0.50753 Eigenvectors required to have negative eigenvalues: A7 D14 D3 D12 D1 1 -0.54511 -0.41706 -0.40940 -0.38549 -0.34471 A8 R2 D13 A9 D11 1 0.16915 0.16310 -0.09066 0.06840 -0.05909 RFO step: Lambda0=7.930319468D-05 Lambda=-9.72187597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11103940 RMS(Int)= 0.03546296 Iteration 2 RMS(Cart)= 0.04709630 RMS(Int)= 0.00211191 Iteration 3 RMS(Cart)= 0.00218214 RMS(Int)= 0.00024600 Iteration 4 RMS(Cart)= 0.00000352 RMS(Int)= 0.00024598 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05116 0.00182 0.00000 -0.00135 -0.00135 2.04980 R2 2.57324 0.03602 0.00000 0.11737 0.11737 2.69061 R3 2.81791 0.00414 0.00000 0.00369 0.00369 2.82160 R4 2.04831 0.00347 0.00000 0.00607 0.00607 2.05439 R5 2.62340 0.02257 0.00000 0.03936 0.03936 2.66275 R6 2.80914 -0.00259 0.00000 -0.00741 -0.00741 2.80173 R7 1.90020 -0.00015 0.00000 -0.00224 -0.00224 1.89796 R8 2.07465 0.00004 0.00000 0.00115 0.00115 2.07580 R9 2.07786 0.00004 0.00000 -0.00009 -0.00009 2.07777 R10 2.07993 -0.00068 0.00000 -0.00798 -0.00798 2.07195 R11 2.07968 -0.00015 0.00000 0.00235 0.00235 2.08204 R12 2.07379 0.00018 0.00000 -0.00102 -0.00102 2.07276 R13 2.07513 0.00018 0.00000 0.00420 0.00420 2.07933 A1 2.13411 -0.00115 0.00000 -0.01795 -0.01832 2.11579 A2 2.02459 -0.00280 0.00000 -0.00216 -0.00262 2.02197 A3 2.10440 0.00374 0.00000 0.00998 0.00957 2.11397 A4 2.06971 0.01377 0.00000 0.10365 0.10355 2.17326 A5 2.09045 -0.00600 0.00000 -0.05644 -0.05648 2.03398 A6 2.12280 -0.00778 0.00000 -0.04761 -0.04767 2.07513 A7 1.59566 0.01428 0.00000 0.01459 0.01452 1.61018 A8 2.20952 -0.00317 0.00000 -0.00905 -0.00915 2.20037 A9 2.21672 -0.00738 0.00000 -0.02282 -0.02287 2.19385 A10 1.94271 -0.00039 0.00000 -0.00975 -0.00975 1.93296 A11 1.92866 0.00036 0.00000 0.00124 0.00122 1.92989 A12 1.96710 0.00062 0.00000 0.00821 0.00821 1.97531 A13 1.87953 -0.00018 0.00000 -0.00153 -0.00155 1.87798 A14 1.87053 -0.00008 0.00000 0.00223 0.00225 1.87278 A15 1.87134 -0.00038 0.00000 -0.00045 -0.00047 1.87086 A16 1.93483 -0.00044 0.00000 -0.00792 -0.00795 1.92688 A17 1.94254 0.00048 0.00000 0.01504 0.01503 1.95758 A18 1.96377 -0.00065 0.00000 -0.00321 -0.00325 1.96052 A19 1.87652 0.00022 0.00000 0.00320 0.00320 1.87972 A20 1.86721 0.00034 0.00000 -0.00640 -0.00646 1.86075 A21 1.87477 0.00010 0.00000 -0.00102 -0.00104 1.87374 D1 2.01307 0.00132 0.00000 0.02829 0.02812 2.04119 D2 -0.43414 -0.00125 0.00000 0.05483 0.05467 -0.37947 D3 -1.35113 -0.00020 0.00000 -0.02735 -0.02719 -1.37832 D4 2.48485 -0.00278 0.00000 -0.00081 -0.00064 2.48421 D5 -1.11561 -0.00061 0.00000 -0.04992 -0.05002 -1.16563 D6 0.97197 -0.00084 0.00000 -0.05738 -0.05746 0.91451 D7 3.06533 -0.00066 0.00000 -0.05156 -0.05163 3.01370 D8 2.23519 0.00069 0.00000 0.00445 0.00452 2.23971 D9 -1.96042 0.00045 0.00000 -0.00301 -0.00292 -1.96334 D10 0.13294 0.00063 0.00000 0.00281 0.00291 0.13584 D11 -0.89576 -0.00472 0.00000 -0.01097 -0.01160 -0.90736 D12 1.54695 0.00057 0.00000 -0.02895 -0.02952 1.51743 D13 2.26835 -0.00401 0.00000 0.01049 0.01105 2.27940 D14 -1.57213 0.00128 0.00000 -0.00750 -0.00686 -1.57899 D15 -1.54957 0.00008 0.00000 -0.29830 -0.29871 -1.84828 D16 0.53820 0.00037 0.00000 -0.28962 -0.29006 0.24814 D17 2.64347 0.00039 0.00000 -0.28246 -0.28291 2.36056 D18 1.56924 -0.00038 0.00000 -0.31798 -0.31752 1.25172 D19 -2.62617 -0.00009 0.00000 -0.30930 -0.30888 -2.93505 D20 -0.52090 -0.00007 0.00000 -0.30214 -0.30173 -0.82263 Item Value Threshold Converged? Maximum Force 0.036020 0.000450 NO RMS Force 0.006778 0.000300 NO Maximum Displacement 0.464868 0.001800 NO RMS Displacement 0.150031 0.001200 NO Predicted change in Energy=-7.214454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978710 0.579515 0.087069 2 6 0 1.056796 0.740318 0.126440 3 1 0 -1.731385 1.113482 0.657117 4 1 0 1.090926 0.774956 1.212487 5 7 0 0.015412 1.275951 -0.657199 6 1 0 -0.045270 2.224369 -0.982095 7 6 0 -1.251363 -0.868321 -0.155544 8 1 0 -1.219795 -1.433389 0.785910 9 1 0 -2.251104 -1.005362 -0.592191 10 1 0 -0.532266 -1.334120 -0.839711 11 6 0 2.224250 0.130105 -0.553871 12 1 0 2.845735 0.909354 -1.023359 13 1 0 2.861259 -0.430914 0.140806 14 1 0 1.926195 -0.560723 -1.356775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.042228 0.000000 3 H 1.084709 2.862660 0.000000 4 H 2.363928 1.087134 2.896286 0.000000 5 N 1.423811 1.409069 2.192059 2.214374 0.000000 6 H 2.172548 2.155413 2.600782 2.864948 1.004358 7 C 1.493127 2.827514 2.195081 3.171464 2.540528 8 H 2.144361 3.216018 2.600935 3.224622 3.308901 9 H 2.142945 3.808679 2.514036 4.194705 3.216475 10 H 2.172609 2.786011 3.109523 3.360724 2.673150 11 C 3.297230 1.482610 4.252125 2.195513 2.490503 12 H 3.996026 2.133287 4.880132 2.845421 2.877359 13 H 3.971047 2.151296 4.872793 2.395141 3.413070 14 H 3.438502 2.156035 4.498512 3.013771 2.741143 6 7 8 9 10 6 H 0.000000 7 C 3.420903 0.000000 8 H 4.229012 1.098468 0.000000 9 H 3.930507 1.099510 1.773687 0.000000 10 H 3.594479 1.096428 1.767822 1.767414 0.000000 11 C 3.117697 3.638050 4.012602 4.617309 3.134332 12 H 3.176299 4.549664 5.028959 5.461667 4.059284 13 H 4.093817 4.146421 4.251601 5.196492 3.645984 14 H 3.432753 3.410930 3.905111 4.269908 2.628597 11 12 13 14 11 C 0.000000 12 H 1.101767 0.000000 13 H 1.096859 1.775342 0.000000 14 H 1.100334 1.765742 1.770294 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 6 0 -1.165510 0.495713 0.204622 2 6 0 0.845108 0.248023 0.462999 3 1 0 -1.856023 1.163814 0.708038 4 1 0 0.766570 0.265828 1.547146 5 7 0 0.021462 0.986844 -0.409484 6 1 0 0.184498 1.931138 -0.710255 7 6 0 -1.689649 -0.866801 -0.108849 8 1 0 -1.872932 -1.434937 0.813246 9 1 0 -2.643019 -0.798455 -0.652298 10 1 0 -1.005971 -1.460436 -0.727183 11 6 0 1.936788 -0.576361 -0.108625 12 1 0 2.746978 0.067689 -0.486360 13 1 0 2.371156 -1.258850 0.632073 14 1 0 1.598092 -1.187150 -0.958894 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0841784 3.4145867 2.8231629 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 116.9139266614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.006183 -0.004738 0.010642 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869322693327E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 6 0.020913207 0.010855894 -0.014283160 2 6 -0.008928430 0.003968591 -0.000668953 3 1 0.002386567 0.000859463 -0.000467713 4 1 -0.003793249 0.001139197 -0.002546805 5 7 -0.013764564 -0.019992328 0.019275979 6 1 -0.000894407 -0.000885592 0.001804183 7 6 0.001700441 0.004851952 0.000046371 8 1 0.000071739 -0.000067632 0.000075312 9 1 -0.000028159 0.000153364 -0.000054447 10 1 0.000905302 0.000199657 -0.000558805 11 6 0.001750168 -0.000599868 -0.002740196 12 1 0.000335623 -0.000605872 -0.000338947 13 1 -0.000361410 -0.000026896 0.000061106 14 1 -0.000292828 0.000150071 0.000396074 ------------------------------------------------------------------- Cartesian Forces: Max 0.020913207 RMS 0.006706600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034328903 RMS 0.005327900 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 --- -0.07079 -0.00584 0.00049 0.01126 0.01223 Eigenvalues --- 0.01923 0.03459 0.04477 0.04521 0.04561 Eigenvalues --- 0.04609 0.06962 0.07599 0.09129 0.10365 Eigenvalues --- 0.10510 0.10559 0.11414 0.11712 0.12341 Eigenvalues --- 0.12857 0.14640 0.16097 0.25097 0.25851 Eigenvalues --- 0.25866 0.25984 0.26075 0.26157 0.27304 Eigenvalues --- 0.27519 0.28020 0.31316 0.38731 0.41787 Eigenvalues --- 0.53535 Eigenvectors required to have negative eigenvalues: A7 D14 D3 D12 D1 1 0.54966 0.41606 0.41050 0.38224 0.34516 A8 R2 D13 A9 D11 1 -0.16275 -0.15954 0.09486 -0.06565 0.06105 RFO step: Lambda0=2.004530585D-08 Lambda=-7.36151588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13973037 RMS(Int)= 0.03549955 Iteration 2 RMS(Cart)= 0.04735822 RMS(Int)= 0.00215927 Iteration 3 RMS(Cart)= 0.00224661 RMS(Int)= 0.00041830 Iteration 4 RMS(Cart)= 0.00000457 RMS(Int)= 0.00041828 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04980 -0.00148 0.00000 0.00882 0.00882 2.05862 R2 2.69061 -0.03433 0.00000 -0.14454 -0.14454 2.54607 R3 2.82160 -0.00539 0.00000 -0.00723 -0.00723 2.81438 R4 2.05439 -0.00263 0.00000 -0.01966 -0.01966 2.03472 R5 2.66275 -0.01312 0.00000 -0.02149 -0.02149 2.64126 R6 2.80173 0.00278 0.00000 0.01652 0.01652 2.81824 R7 1.89796 -0.00137 0.00000 -0.00519 -0.00519 1.89277 R8 2.07580 0.00010 0.00000 0.00090 0.00090 2.07670 R9 2.07777 0.00003 0.00000 -0.00050 -0.00050 2.07728 R10 2.07195 0.00086 0.00000 0.00820 0.00820 2.08015 R11 2.08204 -0.00009 0.00000 -0.00422 -0.00422 2.07782 R12 2.07276 -0.00016 0.00000 -0.00329 -0.00329 2.06947 R13 2.07933 -0.00030 0.00000 -0.00194 -0.00194 2.07739 A1 2.11579 -0.00009 0.00000 -0.00252 -0.00261 2.11317 A2 2.02197 0.00376 0.00000 0.00136 0.00127 2.02324 A3 2.11397 -0.00371 0.00000 0.00682 0.00674 2.12071 A4 2.17326 -0.00400 0.00000 -0.00448 -0.00469 2.16857 A5 2.03398 0.00395 0.00000 0.02481 0.02457 2.05854 A6 2.07513 0.00008 0.00000 -0.02181 -0.02204 2.05309 A7 1.61018 -0.00679 0.00000 0.01677 0.01523 1.62541 A8 2.20037 0.00198 0.00000 0.03722 0.03597 2.23634 A9 2.19385 0.00270 0.00000 0.01521 0.01329 2.20714 A10 1.93296 0.00024 0.00000 0.00679 0.00678 1.93975 A11 1.92989 -0.00003 0.00000 0.00258 0.00257 1.93246 A12 1.97531 -0.00099 0.00000 -0.00895 -0.00894 1.96637 A13 1.87798 0.00013 0.00000 0.00012 0.00010 1.87808 A14 1.87278 0.00029 0.00000 -0.00389 -0.00388 1.86890 A15 1.87086 0.00041 0.00000 0.00345 0.00345 1.87432 A16 1.92688 0.00139 0.00000 0.01984 0.01987 1.94675 A17 1.95758 -0.00049 0.00000 -0.00814 -0.00823 1.94935 A18 1.96052 -0.00078 0.00000 -0.01696 -0.01700 1.94352 A19 1.87972 -0.00013 0.00000 0.00602 0.00600 1.88573 A20 1.86075 -0.00019 0.00000 -0.00340 -0.00332 1.85743 A21 1.87374 0.00022 0.00000 0.00329 0.00314 1.87688 D1 2.04119 -0.00152 0.00000 0.00274 0.00333 2.04452 D2 -0.37947 0.00041 0.00000 -0.07277 -0.07333 -0.45280 D3 -1.37832 -0.00108 0.00000 0.02745 0.02801 -1.35031 D4 2.48421 0.00085 0.00000 -0.04806 -0.04865 2.43556 D5 -1.16563 -0.00018 0.00000 -0.01166 -0.01166 -1.17729 D6 0.91451 0.00012 0.00000 -0.00550 -0.00547 0.90904 D7 3.01370 -0.00005 0.00000 -0.00535 -0.00533 3.00837 D8 2.23971 -0.00009 0.00000 -0.03446 -0.03449 2.20522 D9 -1.96334 0.00020 0.00000 -0.02830 -0.02830 -1.99164 D10 0.13584 0.00004 0.00000 -0.02814 -0.02816 0.10769 D11 -0.90736 0.00121 0.00000 -0.14031 -0.14010 -1.04746 D12 1.51743 -0.00114 0.00000 -0.05132 -0.05115 1.46629 D13 2.27940 0.00028 0.00000 -0.10022 -0.10040 2.17901 D14 -1.57899 -0.00207 0.00000 -0.01123 -0.01144 -1.59043 D15 -1.84828 -0.00046 0.00000 -0.27889 -0.27881 -2.12708 D16 0.24814 0.00000 0.00000 -0.26305 -0.26297 -0.01483 D17 2.36056 -0.00064 0.00000 -0.27693 -0.27671 2.08385 D18 1.25172 0.00021 0.00000 -0.31645 -0.31662 0.93510 D19 -2.93505 0.00066 0.00000 -0.30061 -0.30078 3.04735 D20 -0.82263 0.00003 0.00000 -0.31448 -0.31452 -1.13715 Item Value Threshold Converged? Maximum Force 0.034329 0.000450 NO RMS Force 0.005328 0.000300 NO Maximum Displacement 0.525153 0.001800 NO RMS Displacement 0.173436 0.001200 NO Predicted change in Energy=-5.286223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946456 0.601276 0.077961 2 6 0 1.038192 0.745023 0.200108 3 1 0 -1.721023 1.099392 0.659914 4 1 0 1.114321 0.823107 1.271300 5 7 0 0.007979 1.307937 -0.558407 6 1 0 -0.039229 2.251627 -0.890740 7 6 0 -1.186433 -0.835935 -0.230035 8 1 0 -1.148693 -1.448307 0.681694 9 1 0 -2.177707 -0.976181 -0.683964 10 1 0 -0.443174 -1.249892 -0.928528 11 6 0 2.155738 0.084104 -0.533648 12 1 0 2.598745 0.754985 -1.283740 13 1 0 2.951854 -0.237607 0.146046 14 1 0 1.806567 -0.804309 -1.078875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.993592 0.000000 3 H 1.089377 2.819621 0.000000 4 H 2.391666 1.076729 2.913640 0.000000 5 N 1.347323 1.397696 2.125381 2.192460 0.000000 6 H 2.117806 2.149567 2.561368 2.836506 1.001611 7 C 1.489304 2.762862 2.196198 3.209345 2.476012 8 H 2.146202 3.134499 2.611284 3.260089 3.236142 9 H 2.141232 3.753149 2.514472 4.230595 3.163887 10 H 2.166365 2.729093 3.110495 3.400347 2.623550 11 C 3.203926 1.491349 4.181468 2.210998 2.472094 12 H 3.800830 2.153423 4.749400 2.955738 2.746622 13 H 3.988130 2.151880 4.887474 2.401632 3.398729 14 H 3.300466 2.150960 4.369365 2.941260 2.822656 6 7 8 9 10 6 H 0.000000 7 C 3.359412 0.000000 8 H 4.170488 1.098942 0.000000 9 H 3.877446 1.099247 1.773921 0.000000 10 H 3.524945 1.100766 1.769164 1.772945 0.000000 11 C 3.105407 3.479764 3.839870 4.463803 2.947850 12 H 3.058315 4.238973 4.770819 5.115775 3.660462 13 H 4.027131 4.198196 4.308967 5.248504 3.702114 14 H 3.575067 3.111202 3.499700 4.007484 2.298365 11 12 13 14 11 C 0.000000 12 H 1.099534 0.000000 13 H 1.095118 1.776011 0.000000 14 H 1.099305 1.760941 1.770104 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 6 0 -1.134585 0.494375 0.173073 2 6 0 0.827065 0.306632 0.474886 3 1 0 -1.855945 1.155336 0.652148 4 1 0 0.825271 0.443341 1.542900 5 7 0 -0.020855 0.983543 -0.406236 6 1 0 0.126369 1.896692 -0.790568 7 6 0 -1.596187 -0.898702 -0.080479 8 1 0 -1.743343 -1.445099 0.861577 9 1 0 -2.554908 -0.898956 -0.618248 10 1 0 -0.880962 -1.479534 -0.682786 11 6 0 1.869065 -0.583013 -0.114087 12 1 0 2.484438 -0.049819 -0.853002 13 1 0 2.536313 -0.988369 0.653865 14 1 0 1.416603 -1.434149 -0.642591 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8865818 3.6695968 2.9707767 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 118.0334249445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 0.026732 -0.006982 -0.008984 Ang= 3.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876180642065E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 6 -0.026835449 -0.017396408 0.022948540 2 6 0.009002408 -0.004370988 -0.002405698 3 1 -0.002493734 -0.001325990 0.001179080 4 1 -0.003336729 -0.000868567 0.001656819 5 7 0.025314471 0.026340760 -0.024587242 6 1 0.000122999 0.001416201 -0.000893654 7 6 -0.000916657 -0.004487429 -0.000183520 8 1 -0.000170788 -0.000024975 -0.000114499 9 1 0.000116758 0.000027111 -0.000086270 10 1 -0.000859337 -0.000106134 0.000277332 11 6 -0.000265152 0.001201404 0.001482426 12 1 0.000085047 0.000175968 0.000179540 13 1 0.000489258 -0.000140751 0.000228945 14 1 -0.000253095 -0.000440202 0.000318203 ------------------------------------------------------------------- Cartesian Forces: Max 0.026835449 RMS 0.009319351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045646347 RMS 0.006471712 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 --- -0.07137 -0.00906 0.00049 0.01130 0.01367 Eigenvalues --- 0.01994 0.03801 0.04477 0.04521 0.04564 Eigenvalues --- 0.04609 0.07052 0.07550 0.09083 0.10497 Eigenvalues --- 0.10529 0.10809 0.11450 0.11948 0.12357 Eigenvalues --- 0.12857 0.14765 0.16127 0.25096 0.25851 Eigenvalues --- 0.25866 0.25984 0.26075 0.26158 0.27340 Eigenvalues --- 0.27521 0.28023 0.31741 0.38892 0.41842 Eigenvalues --- 0.55934 Eigenvectors required to have negative eigenvalues: A7 D14 D3 D12 D1 1 0.52570 0.40760 0.39824 0.38372 0.34033 A8 R2 D13 D15 D16 1 -0.18078 -0.15241 0.10680 0.09712 0.09035 RFO step: Lambda0=1.380954933D-03 Lambda=-1.17937742D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13582491 RMS(Int)= 0.02425841 Iteration 2 RMS(Cart)= 0.02785340 RMS(Int)= 0.00078109 Iteration 3 RMS(Cart)= 0.00067343 RMS(Int)= 0.00042393 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00042393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 0.00180 0.00000 -0.00780 -0.00780 2.05083 R2 2.54607 0.04565 0.00000 0.15274 0.15274 2.69881 R3 2.81438 0.00475 0.00000 -0.00240 -0.00240 2.81198 R4 2.03472 0.00135 0.00000 0.01030 0.01030 2.04503 R5 2.64126 0.00680 0.00000 -0.01976 -0.01976 2.62150 R6 2.81824 -0.00140 0.00000 -0.01379 -0.01379 2.80445 R7 1.89277 0.00163 0.00000 -0.00404 -0.00404 1.88873 R8 2.07670 -0.00009 0.00000 -0.00079 -0.00079 2.07591 R9 2.07728 -0.00007 0.00000 0.00075 0.00075 2.07803 R10 2.08015 -0.00072 0.00000 -0.00311 -0.00311 2.07703 R11 2.07782 0.00002 0.00000 -0.00100 -0.00100 2.07681 R12 2.06947 0.00054 0.00000 0.00381 0.00381 2.07329 R13 2.07739 0.00028 0.00000 0.00331 0.00331 2.08069 A1 2.11317 0.00175 0.00000 -0.01091 -0.01090 2.10227 A2 2.02324 -0.00327 0.00000 0.02015 0.02013 2.04337 A3 2.12071 0.00153 0.00000 -0.01087 -0.01087 2.10984 A4 2.16857 -0.00486 0.00000 -0.06895 -0.06909 2.09949 A5 2.05854 0.00008 0.00000 0.03814 0.03808 2.09662 A6 2.05309 0.00484 0.00000 0.03268 0.03258 2.08566 A7 1.62541 -0.00401 0.00000 0.04272 0.04217 1.66758 A8 2.23634 0.00090 0.00000 -0.03624 -0.03760 2.19874 A9 2.20714 0.00187 0.00000 0.03045 0.03073 2.23787 A10 1.93975 0.00010 0.00000 0.00319 0.00318 1.94293 A11 1.93246 -0.00025 0.00000 -0.00373 -0.00373 1.92873 A12 1.96637 0.00074 0.00000 0.00170 0.00169 1.96806 A13 1.87808 -0.00007 0.00000 -0.00030 -0.00030 1.87778 A14 1.86890 -0.00018 0.00000 0.00181 0.00180 1.87070 A15 1.87432 -0.00038 0.00000 -0.00276 -0.00277 1.87155 A16 1.94675 -0.00007 0.00000 0.01524 0.01525 1.96200 A17 1.94935 0.00017 0.00000 -0.00360 -0.00366 1.94569 A18 1.94352 -0.00036 0.00000 -0.01167 -0.01171 1.93182 A19 1.88573 -0.00010 0.00000 -0.00122 -0.00123 1.88450 A20 1.85743 0.00044 0.00000 0.00604 0.00607 1.86350 A21 1.87688 -0.00005 0.00000 -0.00477 -0.00486 1.87202 D1 2.04452 -0.00044 0.00000 0.08922 0.08843 2.13295 D2 -0.45280 0.00088 0.00000 0.01953 0.02023 -0.43257 D3 -1.35031 -0.00087 0.00000 0.08432 0.08363 -1.26668 D4 2.43556 0.00046 0.00000 0.01463 0.01543 2.45098 D5 -1.17729 0.00031 0.00000 -0.01936 -0.01939 -1.19668 D6 0.90904 0.00013 0.00000 -0.02011 -0.02015 0.88889 D7 3.00837 -0.00004 0.00000 -0.02512 -0.02516 2.98321 D8 2.20522 0.00006 0.00000 -0.01069 -0.01065 2.19456 D9 -1.99164 -0.00012 0.00000 -0.01144 -0.01141 -2.00305 D10 0.10769 -0.00029 0.00000 -0.01645 -0.01642 0.09127 D11 -1.04746 0.00267 0.00000 0.19063 0.18920 -0.85827 D12 1.46629 0.00090 0.00000 0.22099 0.22133 1.68761 D13 2.17901 0.00189 0.00000 0.16185 0.16151 2.34051 D14 -1.59043 0.00012 0.00000 0.19220 0.19364 -1.39679 D15 -2.12708 -0.00022 0.00000 -0.27700 -0.27738 -2.40446 D16 -0.01483 -0.00028 0.00000 -0.27039 -0.27078 -0.28562 D17 2.08385 -0.00048 0.00000 -0.28697 -0.28729 1.79656 D18 0.93510 0.00025 0.00000 -0.25542 -0.25507 0.68004 D19 3.04735 0.00018 0.00000 -0.24881 -0.24847 2.79888 D20 -1.13715 -0.00002 0.00000 -0.26539 -0.26497 -1.40212 Item Value Threshold Converged? Maximum Force 0.045646 0.000450 NO RMS Force 0.006472 0.000300 NO Maximum Displacement 0.448445 0.001800 NO RMS Displacement 0.142065 0.001200 NO Predicted change in Energy=-8.327885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010179 0.599161 0.101830 2 6 0 1.073045 0.655703 0.164354 3 1 0 -1.783848 1.150136 0.626835 4 1 0 1.025383 0.585800 1.243223 5 7 0 0.061309 1.290678 -0.541077 6 1 0 0.036460 2.233013 -0.873248 7 6 0 -1.281720 -0.833477 -0.194928 8 1 0 -1.298972 -1.435396 0.723848 9 1 0 -2.259664 -0.946781 -0.684831 10 1 0 -0.530079 -1.279595 -0.861319 11 6 0 2.257386 0.136954 -0.564102 12 1 0 2.581922 0.810349 -1.369721 13 1 0 3.108214 -0.017932 0.111034 14 1 0 2.031425 -0.833393 -1.032815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.084929 0.000000 3 H 1.085251 2.936016 0.000000 4 H 2.333767 1.082181 2.930902 0.000000 5 N 1.428150 1.387241 2.188236 2.147095 0.000000 6 H 2.171567 2.153842 2.595456 2.858449 0.999475 7 C 1.488035 2.809209 2.205028 3.066814 2.536844 8 H 2.147028 3.211260 2.632393 3.123717 3.298769 9 H 2.137752 3.794208 2.518716 4.105817 3.227042 10 H 2.165150 2.714294 3.112899 3.213761 2.656802 11 C 3.366613 1.484053 4.333179 2.232872 2.480799 12 H 3.887576 2.157316 4.812654 3.049707 2.696453 13 H 4.164379 2.144421 5.055958 2.446330 3.379547 14 H 3.548377 2.137548 4.609244 2.864712 2.938509 6 7 8 9 10 6 H 0.000000 7 C 3.406035 0.000000 8 H 4.217975 1.098523 0.000000 9 H 3.926674 1.099645 1.773711 0.000000 10 H 3.558022 1.099119 1.768679 1.770136 0.000000 11 C 3.069454 3.688264 4.096191 4.646805 3.140845 12 H 2.958012 4.360049 4.948509 5.195915 3.782973 13 H 3.933349 4.475516 4.669908 5.505477 3.971705 14 H 3.661719 3.417452 3.813111 4.306669 2.605726 11 12 13 14 11 C 0.000000 12 H 1.099002 0.000000 13 H 1.097136 1.776419 0.000000 14 H 1.101055 1.765910 1.769983 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 6 0 -1.207068 0.507229 0.177332 2 6 0 0.835847 0.207512 0.466464 3 1 0 -1.922172 1.205283 0.600553 4 1 0 0.665089 0.193810 1.535001 5 7 0 0.029958 0.975666 -0.361134 6 1 0 0.205501 1.892902 -0.717241 7 6 0 -1.693667 -0.868937 -0.111870 8 1 0 -1.911464 -1.418413 0.814086 9 1 0 -2.620185 -0.833646 -0.703086 10 1 0 -0.967065 -1.466155 -0.680591 11 6 0 1.979742 -0.538260 -0.114690 12 1 0 2.499188 0.033661 -0.896284 13 1 0 2.715530 -0.807589 0.653284 14 1 0 1.636750 -1.474769 -0.581198 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3905364 3.3445831 2.7805438 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 116.8932640048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.016168 0.006915 0.002313 Ang= -2.03 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) = 0.856325055627E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0046 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 6 0.018666530 0.023478456 -0.021540985 2 6 0.005881745 0.011070422 -0.005440167 3 1 0.002429200 -0.000487387 -0.002148544 4 1 0.001711284 -0.006255017 0.000113204 5 7 -0.033294713 -0.029287576 0.028793201 6 1 0.001198342 -0.000962603 -0.002156770 7 6 0.002788561 0.002583313 0.000586283 8 1 0.000061194 0.000129358 0.000192608 9 1 -0.000136094 0.000160179 0.000154393 10 1 -0.000082103 -0.000037872 0.000190456 11 6 0.000192858 -0.000306243 0.001198798 12 1 -0.000021789 -0.000000577 0.000225501 13 1 0.000416337 0.000097698 -0.000121104 14 1 0.000188647 -0.000182152 -0.000046873 ------------------------------------------------------------------- Cartesian Forces: Max 0.033294713 RMS 0.010261429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040465196 RMS 0.006387142 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08596 0.00028 0.00054 0.01146 0.01331 Eigenvalues --- 0.02086 0.03866 0.04477 0.04521 0.04565 Eigenvalues --- 0.04610 0.07008 0.07544 0.09087 0.10502 Eigenvalues --- 0.10529 0.11097 0.11482 0.12330 0.12805 Eigenvalues --- 0.13171 0.14804 0.16170 0.25095 0.25855 Eigenvalues --- 0.25866 0.25984 0.26075 0.26159 0.27411 Eigenvalues --- 0.27521 0.28035 0.32432 0.38941 0.41925 Eigenvalues --- 0.57257 Eigenvectors required to have negative eigenvalues: A7 D14 D12 D3 D1 1 -0.50820 -0.43204 -0.42737 -0.37003 -0.32225 A8 R2 D13 D11 A9 1 0.20061 0.14294 -0.13213 -0.12746 0.08700 RFO step: Lambda0=5.632406427D-03 Lambda=-6.17550671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08382348 RMS(Int)= 0.00265914 Iteration 2 RMS(Cart)= 0.00439522 RMS(Int)= 0.00070071 Iteration 3 RMS(Cart)= 0.00001288 RMS(Int)= 0.00070067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05083 -0.00302 0.00000 -0.00339 -0.00339 2.04743 R2 2.69881 -0.04047 0.00000 -0.06095 -0.06095 2.63786 R3 2.81198 -0.00343 0.00000 0.00491 0.00491 2.81689 R4 2.04503 0.00044 0.00000 0.00114 0.00114 2.04616 R5 2.62150 0.00201 0.00000 0.02430 0.02430 2.64581 R6 2.80445 0.00014 0.00000 -0.00255 -0.00255 2.80190 R7 1.88873 -0.00022 0.00000 0.01180 0.01180 1.90053 R8 2.07591 0.00009 0.00000 0.00034 0.00034 2.07625 R9 2.07803 0.00004 0.00000 0.00032 0.00032 2.07835 R10 2.07703 -0.00016 0.00000 -0.00378 -0.00378 2.07325 R11 2.07681 -0.00017 0.00000 0.00154 0.00154 2.07835 R12 2.07329 0.00023 0.00000 0.00009 0.00009 2.07338 R13 2.08069 0.00014 0.00000 0.00112 0.00112 2.08181 A1 2.10227 -0.00074 0.00000 0.01449 0.01449 2.11676 A2 2.04337 0.00190 0.00000 -0.01472 -0.01472 2.02865 A3 2.10984 -0.00105 0.00000 0.00044 0.00044 2.11028 A4 2.09949 0.00493 0.00000 0.03438 0.03373 2.13322 A5 2.09662 -0.00425 0.00000 -0.03330 -0.03394 2.06268 A6 2.08566 -0.00062 0.00000 0.00223 0.00159 2.08725 A7 1.66758 0.01791 0.00000 -0.04165 -0.04361 1.62397 A8 2.19874 -0.00820 0.00000 0.01327 0.01022 2.20896 A9 2.23787 -0.00696 0.00000 -0.03456 -0.03563 2.20224 A10 1.94293 -0.00037 0.00000 -0.00500 -0.00501 1.93792 A11 1.92873 -0.00022 0.00000 -0.00170 -0.00170 1.92702 A12 1.96806 0.00027 0.00000 0.00657 0.00658 1.97464 A13 1.87778 0.00015 0.00000 -0.00075 -0.00077 1.87702 A14 1.87070 0.00003 0.00000 0.00277 0.00277 1.87348 A15 1.87155 0.00016 0.00000 -0.00197 -0.00197 1.86959 A16 1.96200 -0.00027 0.00000 -0.01379 -0.01378 1.94822 A17 1.94569 0.00037 0.00000 0.01172 0.01170 1.95739 A18 1.93182 0.00032 0.00000 0.00372 0.00367 1.93549 A19 1.88450 -0.00024 0.00000 -0.00152 -0.00148 1.88302 A20 1.86350 0.00001 0.00000 -0.00211 -0.00212 1.86138 A21 1.87202 -0.00020 0.00000 0.00197 0.00190 1.87392 D1 2.13295 0.00259 0.00000 -0.10401 -0.10444 2.02851 D2 -0.43257 -0.00087 0.00000 0.00240 0.00283 -0.42975 D3 -1.26668 0.00336 0.00000 -0.10516 -0.10559 -1.37227 D4 2.45098 -0.00010 0.00000 0.00125 0.00168 2.45266 D5 -1.19668 0.00022 0.00000 0.01249 0.01248 -1.18420 D6 0.88889 0.00002 0.00000 0.00717 0.00717 0.89606 D7 2.98321 0.00026 0.00000 0.00790 0.00790 2.99111 D8 2.19456 -0.00017 0.00000 0.00952 0.00951 2.20407 D9 -2.00305 -0.00037 0.00000 0.00419 0.00420 -1.99885 D10 0.09127 -0.00013 0.00000 0.00493 0.00493 0.09620 D11 -0.85827 0.00120 0.00000 -0.03362 -0.03407 -0.89234 D12 1.68761 0.00449 0.00000 -0.11969 -0.11768 1.56993 D13 2.34051 -0.00010 0.00000 -0.09916 -0.10117 2.23934 D14 -1.39679 0.00319 0.00000 -0.18523 -0.18478 -1.58157 D15 -2.40446 -0.00078 0.00000 0.00046 0.00102 -2.40344 D16 -0.28562 -0.00102 0.00000 -0.00285 -0.00235 -0.28797 D17 1.79656 -0.00082 0.00000 0.00975 0.01031 1.80688 D18 0.68004 0.00083 0.00000 0.06815 0.06763 0.74767 D19 2.79888 0.00059 0.00000 0.06484 0.06425 2.86314 D20 -1.40212 0.00078 0.00000 0.07744 0.07692 -1.32521 Item Value Threshold Converged? Maximum Force 0.040465 0.000450 NO RMS Force 0.006387 0.000300 NO Maximum Displacement 0.225043 0.001800 NO RMS Displacement 0.085246 0.001200 NO Predicted change in Energy=-2.525813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961708 0.593673 0.096397 2 6 0 1.061500 0.727098 0.169650 3 1 0 -1.708356 1.098266 0.697875 4 1 0 1.048432 0.704888 1.252127 5 7 0 0.029993 1.308290 -0.577673 6 1 0 -0.020017 2.267856 -0.874660 7 6 0 -1.237742 -0.832880 -0.236375 8 1 0 -1.190633 -1.463637 0.662001 9 1 0 -2.245658 -0.938992 -0.663502 10 1 0 -0.532289 -1.249675 -0.965956 11 6 0 2.211911 0.105872 -0.529668 12 1 0 2.556824 0.724428 -1.371106 13 1 0 3.064923 -0.056755 0.140955 14 1 0 1.933502 -0.873212 -0.950981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.028925 0.000000 3 H 1.083455 2.844098 0.000000 4 H 2.321366 1.082783 2.839335 0.000000 5 N 1.395894 1.400102 2.166331 2.179330 0.000000 6 H 2.152353 2.152719 2.586754 2.847398 1.005718 7 C 1.490633 2.808007 2.196275 3.131607 2.511623 8 H 2.145889 3.180225 2.613938 3.172406 3.272659 9 H 2.138933 3.795694 2.508478 4.150061 3.199411 10 H 2.170467 2.781617 3.108745 3.352445 2.647661 11 C 3.271355 1.482704 4.226133 2.210723 2.491762 12 H 3.814542 2.147075 4.755229 3.026050 2.712067 13 H 4.079068 2.151500 4.942513 2.425086 3.404494 14 H 3.410423 2.139437 4.457418 2.850865 2.919187 6 7 8 9 10 6 H 0.000000 7 C 3.391877 0.000000 8 H 4.201870 1.098705 0.000000 9 H 3.909212 1.099815 1.773497 0.000000 10 H 3.555810 1.097119 1.769022 1.767381 0.000000 11 C 3.126451 3.587114 3.932015 4.580347 3.091681 12 H 3.044460 4.255768 4.792138 5.131424 3.688340 13 H 3.994013 4.388357 4.512268 5.443140 3.948196 14 H 3.699779 3.251012 3.565183 4.189552 2.494409 11 12 13 14 11 C 0.000000 12 H 1.099816 0.000000 13 H 1.097184 1.776158 0.000000 14 H 1.101645 1.765641 1.771734 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 6 0 -1.156732 0.492564 0.198342 2 6 0 0.843945 0.276192 0.457214 3 1 0 -1.850486 1.151996 0.706011 4 1 0 0.734015 0.316998 1.533630 5 7 0 0.000694 0.985221 -0.406782 6 1 0 0.148191 1.920794 -0.745037 7 6 0 -1.652825 -0.880606 -0.102127 8 1 0 -1.796342 -1.458849 0.821014 9 1 0 -2.622959 -0.833576 -0.618092 10 1 0 -0.972784 -1.453698 -0.744606 11 6 0 1.921121 -0.573545 -0.104970 12 1 0 2.441836 -0.072256 -0.933921 13 1 0 2.670579 -0.844295 0.649231 14 1 0 1.510041 -1.511289 -0.511506 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0415699 3.4976330 2.8704965 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 117.3522303101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009815 -0.006023 0.000073 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.853224671684E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0046 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 6 0.004226871 0.003593242 -0.003864264 2 6 -0.001323754 0.001318533 0.001340620 3 1 -0.000547756 0.000566057 0.000061776 4 1 0.000506234 -0.000685838 0.000676619 5 7 -0.004222729 -0.004336569 0.002484523 6 1 0.000016134 -0.001357770 0.000885129 7 6 0.000087449 0.000970021 0.000658717 8 1 0.000031013 -0.000050368 -0.000018662 9 1 0.000003344 -0.000027802 -0.000023540 10 1 0.000633994 0.000116930 -0.000328561 11 6 0.000325405 -0.000204070 -0.002039714 12 1 0.000398103 -0.000235279 -0.000179051 13 1 -0.000466403 0.000313390 0.000185817 14 1 0.000332095 0.000019524 0.000160590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336569 RMS 0.001582617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007493659 RMS 0.001225603 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 --- -0.07787 0.00028 0.00060 0.01134 0.01443 Eigenvalues --- 0.02147 0.03885 0.04478 0.04521 0.04567 Eigenvalues --- 0.04612 0.06863 0.07580 0.09113 0.10503 Eigenvalues --- 0.10525 0.11017 0.11447 0.12319 0.12697 Eigenvalues --- 0.13086 0.14775 0.16179 0.25099 0.25866 Eigenvalues --- 0.25872 0.25989 0.26076 0.26164 0.27383 Eigenvalues --- 0.27517 0.28012 0.32170 0.38908 0.41860 Eigenvalues --- 0.56766 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52641 0.43416 0.41385 0.37818 0.32397 A8 D11 D13 R2 A9 1 -0.17701 0.14717 0.12686 -0.12047 -0.08050 RFO step: Lambda0=1.112112452D-04 Lambda=-3.00146103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02351993 RMS(Int)= 0.00020364 Iteration 2 RMS(Cart)= 0.00028992 RMS(Int)= 0.00003394 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04743 0.00068 0.00000 0.00448 0.00448 2.05191 R2 2.63786 -0.00749 0.00000 -0.01468 -0.01468 2.62318 R3 2.81689 -0.00117 0.00000 -0.00044 -0.00044 2.81645 R4 2.04616 0.00068 0.00000 0.00026 0.00026 2.04643 R5 2.64581 -0.00031 0.00000 0.00286 0.00286 2.64867 R6 2.80190 0.00138 0.00000 0.00529 0.00529 2.80720 R7 1.90053 -0.00156 0.00000 -0.00266 -0.00266 1.89787 R8 2.07625 0.00001 0.00000 -0.00041 -0.00041 2.07584 R9 2.07835 0.00001 0.00000 -0.00015 -0.00015 2.07820 R10 2.07325 0.00058 0.00000 0.00298 0.00298 2.07624 R11 2.07835 0.00013 0.00000 -0.00061 -0.00061 2.07775 R12 2.07338 -0.00030 0.00000 -0.00031 -0.00031 2.07307 R13 2.08181 -0.00016 0.00000 -0.00141 -0.00141 2.08039 A1 2.11676 0.00029 0.00000 0.00511 0.00511 2.12187 A2 2.02865 0.00087 0.00000 -0.00256 -0.00256 2.02609 A3 2.11028 -0.00117 0.00000 -0.00285 -0.00285 2.10743 A4 2.13322 0.00168 0.00000 0.01574 0.01574 2.14896 A5 2.06268 0.00009 0.00000 -0.00403 -0.00403 2.05865 A6 2.08725 -0.00177 0.00000 -0.01173 -0.01173 2.07552 A7 1.62397 0.00196 0.00000 -0.00668 -0.00680 1.61716 A8 2.20896 -0.00119 0.00000 -0.00438 -0.00453 2.20442 A9 2.20224 -0.00055 0.00000 -0.00779 -0.00791 2.19434 A10 1.93792 0.00017 0.00000 0.00180 0.00180 1.93972 A11 1.92702 0.00018 0.00000 0.00170 0.00169 1.92872 A12 1.97464 -0.00067 0.00000 -0.00400 -0.00400 1.97063 A13 1.87702 -0.00001 0.00000 0.00041 0.00041 1.87742 A14 1.87348 0.00014 0.00000 -0.00013 -0.00013 1.87335 A15 1.86959 0.00022 0.00000 0.00032 0.00032 1.86991 A16 1.94822 0.00084 0.00000 0.00576 0.00575 1.95398 A17 1.95739 -0.00103 0.00000 -0.00873 -0.00873 1.94866 A18 1.93549 0.00041 0.00000 0.00246 0.00245 1.93794 A19 1.88302 -0.00003 0.00000 -0.00046 -0.00045 1.88257 A20 1.86138 -0.00027 0.00000 0.00068 0.00066 1.86204 A21 1.87392 0.00007 0.00000 0.00050 0.00050 1.87442 D1 2.02851 0.00060 0.00000 0.00074 0.00075 2.02927 D2 -0.42975 0.00022 0.00000 0.02579 0.02578 -0.40397 D3 -1.37227 0.00067 0.00000 -0.00104 -0.00103 -1.37330 D4 2.45266 0.00029 0.00000 0.02402 0.02400 2.47666 D5 -1.18420 -0.00010 0.00000 0.01183 0.01183 -1.17237 D6 0.89606 0.00011 0.00000 0.01460 0.01460 0.91066 D7 2.99111 0.00007 0.00000 0.01350 0.01350 3.00461 D8 2.20407 -0.00010 0.00000 0.01242 0.01241 2.21649 D9 -1.99885 0.00011 0.00000 0.01518 0.01518 -1.98367 D10 0.09620 0.00006 0.00000 0.01409 0.01409 0.11028 D11 -0.89234 0.00021 0.00000 -0.01844 -0.01847 -0.91081 D12 1.56993 0.00020 0.00000 -0.04131 -0.04126 1.52867 D13 2.23934 0.00024 0.00000 -0.02051 -0.02056 2.21879 D14 -1.58157 0.00023 0.00000 -0.04338 -0.04335 -1.62492 D15 -2.40344 0.00015 0.00000 -0.01255 -0.01254 -2.41598 D16 -0.28797 -0.00002 0.00000 -0.01523 -0.01523 -0.30320 D17 1.80688 -0.00033 0.00000 -0.01879 -0.01880 1.78808 D18 0.74767 0.00011 0.00000 -0.01068 -0.01067 0.73699 D19 2.86314 -0.00006 0.00000 -0.01335 -0.01336 2.84977 D20 -1.32521 -0.00037 0.00000 -0.01692 -0.01693 -1.34214 Item Value Threshold Converged? Maximum Force 0.007494 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.061766 0.001800 NO RMS Displacement 0.023614 0.001200 NO Predicted change in Energy=-9.547975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955826 0.598373 0.094415 2 6 0 1.055675 0.734956 0.177961 3 1 0 -1.710245 1.094403 0.697588 4 1 0 1.059794 0.718719 1.260753 5 7 0 0.026085 1.315308 -0.575470 6 1 0 -0.026133 2.279222 -0.852569 7 6 0 -1.220398 -0.829185 -0.242295 8 1 0 -1.181844 -1.461560 0.655083 9 1 0 -2.220849 -0.941608 -0.684878 10 1 0 -0.499604 -1.239298 -0.962990 11 6 0 2.193108 0.095857 -0.532337 12 1 0 2.529657 0.694012 -1.391310 13 1 0 3.053303 -0.052462 0.132136 14 1 0 1.907959 -0.891515 -0.927001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.017863 0.000000 3 H 1.085823 2.837169 0.000000 4 H 2.331856 1.082922 2.851563 0.000000 5 N 1.388125 1.401614 2.164329 2.190020 0.000000 6 H 2.141580 2.148734 2.577405 2.842629 1.004312 7 C 1.490401 2.793503 2.196252 3.139178 2.502714 8 H 2.146801 3.171564 2.610356 3.185183 3.268692 9 H 2.139888 3.780339 2.513417 4.159902 3.186589 10 H 2.168705 2.760135 3.109555 3.348222 2.636766 11 C 3.249789 1.485505 4.212597 2.210775 2.486948 12 H 3.790134 2.153349 4.743477 3.032251 2.705453 13 H 4.061789 2.147707 4.932183 2.417142 3.396402 14 H 3.385900 2.143067 4.435601 2.845787 2.921488 6 7 8 9 10 6 H 0.000000 7 C 3.385395 0.000000 8 H 4.195490 1.098486 0.000000 9 H 3.901108 1.099737 1.773521 0.000000 10 H 3.551951 1.098698 1.770032 1.768799 0.000000 11 C 3.129643 3.548500 3.902027 4.536808 3.036248 12 H 3.055355 4.207526 4.754940 5.073619 3.619057 13 H 3.986141 4.359819 4.493941 5.410617 3.902696 14 H 3.714812 3.203017 3.517787 4.136204 2.432819 11 12 13 14 11 C 0.000000 12 H 1.099495 0.000000 13 H 1.097022 1.775476 0.000000 14 H 1.100897 1.765216 1.771326 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 6 0 -1.150832 0.491957 0.194648 2 6 0 0.839062 0.289635 0.461402 3 1 0 -1.855259 1.146035 0.699599 4 1 0 0.748325 0.341243 1.539281 5 7 0 -0.005342 0.987868 -0.412654 6 1 0 0.135636 1.927212 -0.738843 7 6 0 -1.631564 -0.888204 -0.097490 8 1 0 -1.780596 -1.460067 0.828487 9 1 0 -2.595004 -0.856617 -0.626835 10 1 0 -0.935107 -1.459484 -0.726557 11 6 0 1.903250 -0.577000 -0.107080 12 1 0 2.410972 -0.100126 -0.957785 13 1 0 2.664647 -0.827176 0.642016 14 1 0 1.484280 -1.524427 -0.479667 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9522734 3.5549916 2.9026975 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 117.5266062874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003306 -0.000483 -0.001498 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) = 0.852280998135E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0046 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 6 -0.000322879 -0.000610370 0.001262005 2 6 0.000351717 -0.000865510 0.000775024 3 1 0.000039462 0.000140775 0.000027307 4 1 -0.000307506 0.000150379 0.000034808 5 7 0.000335453 0.001207785 -0.002265661 6 1 -0.000011884 -0.000045940 0.000446129 7 6 -0.000276449 -0.000151880 -0.000162992 8 1 0.000018477 0.000023472 0.000023460 9 1 0.000020164 -0.000046210 -0.000024326 10 1 0.000029080 0.000031736 -0.000023612 11 6 0.000081347 0.000121771 -0.000149435 12 1 -0.000094646 -0.000010341 -0.000027848 13 1 0.000040810 0.000080724 -0.000002034 14 1 0.000096854 -0.000026389 0.000087172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265661 RMS 0.000507133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001196187 RMS 0.000277042 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08987 -0.00187 0.00069 0.01139 0.01442 Eigenvalues --- 0.02309 0.04131 0.04476 0.04521 0.04556 Eigenvalues --- 0.04612 0.07005 0.07599 0.09151 0.10505 Eigenvalues --- 0.10523 0.11146 0.11467 0.12312 0.12781 Eigenvalues --- 0.13435 0.14791 0.16182 0.25107 0.25866 Eigenvalues --- 0.25872 0.25989 0.26077 0.26163 0.27384 Eigenvalues --- 0.27515 0.27992 0.32189 0.38915 0.41854 Eigenvalues --- 0.57071 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52818 0.44974 0.42889 0.36978 0.31497 A8 D11 R2 D13 R5 1 -0.15978 0.13773 -0.12708 0.11688 -0.06700 RFO step: Lambda0=1.245038788D-05 Lambda=-1.90218607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10590883 RMS(Int)= 0.02892707 Iteration 2 RMS(Cart)= 0.03511803 RMS(Int)= 0.00113138 Iteration 3 RMS(Cart)= 0.00116954 RMS(Int)= 0.00021055 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00021054 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05191 0.00005 0.00000 -0.00470 -0.00470 2.04721 R2 2.62318 0.00120 0.00000 -0.00023 -0.00023 2.62295 R3 2.81645 0.00022 0.00000 0.00280 0.00280 2.81925 R4 2.04643 0.00003 0.00000 -0.00152 -0.00152 2.04491 R5 2.64867 0.00074 0.00000 0.01773 0.01773 2.66639 R6 2.80720 0.00007 0.00000 -0.01044 -0.01044 2.79676 R7 1.89787 -0.00017 0.00000 0.01123 0.01123 1.90910 R8 2.07584 0.00001 0.00000 -0.00090 -0.00090 2.07493 R9 2.07820 0.00000 0.00000 0.00175 0.00175 2.07995 R10 2.07624 0.00002 0.00000 -0.00469 -0.00469 2.07155 R11 2.07775 -0.00001 0.00000 0.00065 0.00065 2.07839 R12 2.07307 0.00002 0.00000 0.00199 0.00199 2.07506 R13 2.08039 -0.00003 0.00000 0.00171 0.00171 2.08210 A1 2.12187 -0.00016 0.00000 -0.00812 -0.00813 2.11374 A2 2.02609 0.00008 0.00000 -0.00024 -0.00026 2.02583 A3 2.10743 0.00006 0.00000 0.00597 0.00595 2.11338 A4 2.14896 -0.00040 0.00000 -0.01550 -0.01576 2.13320 A5 2.05865 0.00030 0.00000 0.00547 0.00519 2.06384 A6 2.07552 0.00010 0.00000 0.00959 0.00932 2.08483 A7 1.61716 -0.00080 0.00000 0.01551 0.01480 1.63197 A8 2.20442 0.00013 0.00000 -0.02460 -0.02549 2.17894 A9 2.19434 0.00012 0.00000 -0.04057 -0.04121 2.15313 A10 1.93972 -0.00005 0.00000 -0.00267 -0.00269 1.93703 A11 1.92872 0.00010 0.00000 -0.00545 -0.00545 1.92327 A12 1.97063 -0.00008 0.00000 0.00649 0.00648 1.97712 A13 1.87742 0.00000 0.00000 0.00182 0.00181 1.87923 A14 1.87335 0.00004 0.00000 0.00789 0.00787 1.88121 A15 1.86991 -0.00002 0.00000 -0.00809 -0.00809 1.86182 A16 1.95398 -0.00009 0.00000 -0.00340 -0.00341 1.95057 A17 1.94866 -0.00002 0.00000 0.00865 0.00865 1.95732 A18 1.93794 0.00011 0.00000 -0.00416 -0.00416 1.93378 A19 1.88257 0.00003 0.00000 -0.00116 -0.00115 1.88141 A20 1.86204 0.00001 0.00000 0.00099 0.00097 1.86301 A21 1.87442 -0.00003 0.00000 -0.00111 -0.00110 1.87332 D1 2.02927 -0.00041 0.00000 -0.01214 -0.01208 2.01719 D2 -0.40397 0.00023 0.00000 0.05524 0.05515 -0.34882 D3 -1.37330 -0.00047 0.00000 -0.02320 -0.02311 -1.39640 D4 2.47666 0.00017 0.00000 0.04418 0.04412 2.52077 D5 -1.17237 -0.00007 0.00000 0.11159 0.11159 -1.06078 D6 0.91066 -0.00003 0.00000 0.10858 0.10858 1.01924 D7 3.00461 -0.00004 0.00000 0.09879 0.09877 3.10338 D8 2.21649 0.00002 0.00000 0.12328 0.12329 2.33977 D9 -1.98367 0.00006 0.00000 0.12026 0.12028 -1.86339 D10 0.11028 0.00006 0.00000 0.11047 0.11047 0.22075 D11 -0.91081 0.00033 0.00000 0.06142 0.06099 -0.84982 D12 1.52867 -0.00030 0.00000 0.00428 0.00438 1.53304 D13 2.21879 0.00052 0.00000 0.01713 0.01704 2.23582 D14 -1.62492 -0.00011 0.00000 -0.04001 -0.03958 -1.66450 D15 -2.41598 0.00002 0.00000 -0.30285 -0.30296 -2.71893 D16 -0.30320 -0.00002 0.00000 -0.30061 -0.30072 -0.60391 D17 1.78808 0.00000 0.00000 -0.29903 -0.29915 1.48893 D18 0.73699 -0.00016 0.00000 -0.26072 -0.26060 0.47639 D19 2.84977 -0.00020 0.00000 -0.25847 -0.25836 2.59141 D20 -1.34214 -0.00018 0.00000 -0.25689 -0.25679 -1.59893 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.450890 0.001800 NO RMS Displacement 0.131535 0.001200 NO Predicted change in Energy=-7.349349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952780 0.588429 0.107218 2 6 0 1.080762 0.715168 0.181788 3 1 0 -1.689609 1.086492 0.725791 4 1 0 1.058469 0.642165 1.261210 5 7 0 0.032887 1.308012 -0.554008 6 1 0 -0.012773 2.296381 -0.758102 7 6 0 -1.256040 -0.824087 -0.264988 8 1 0 -1.340467 -1.456692 0.628491 9 1 0 -2.214160 -0.877653 -0.804058 10 1 0 -0.500363 -1.270945 -0.921466 11 6 0 2.222115 0.107246 -0.537995 12 1 0 2.382811 0.577858 -1.518986 13 1 0 3.158816 0.186139 0.029572 14 1 0 2.041011 -0.963293 -0.725384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.038852 0.000000 3 H 1.083336 2.847591 0.000000 4 H 2.319420 1.082118 2.834789 0.000000 5 N 1.388005 1.410994 2.157301 2.188650 0.000000 6 H 2.132954 2.139964 2.545103 2.821633 1.010254 7 C 1.491881 2.833648 2.195436 3.136260 2.508129 8 H 2.145821 3.283119 2.568881 3.249681 3.305751 9 H 2.137966 3.790182 2.544299 4.157557 3.144658 10 H 2.172589 2.767990 3.112117 3.294544 2.659023 11 C 3.275331 1.479981 4.225832 2.208473 2.496961 12 H 3.710905 2.146350 4.677856 3.080180 2.643190 13 H 4.131959 2.149732 4.980218 2.477165 3.372031 14 H 3.473305 2.135947 4.497227 2.736684 3.036570 6 7 8 9 10 6 H 0.000000 7 C 3.395026 0.000000 8 H 4.215563 1.098007 0.000000 9 H 3.862993 1.100663 1.775055 0.000000 10 H 3.604199 1.096217 1.772750 1.762261 0.000000 11 C 3.136157 3.611021 4.061845 4.552071 3.075442 12 H 3.044846 4.096242 4.755402 4.874605 3.476751 13 H 3.890055 4.538532 4.827125 5.540348 4.051809 14 H 3.852866 3.331949 3.675706 4.256760 2.567427 11 12 13 14 11 C 0.000000 12 H 1.099837 0.000000 13 H 1.098073 1.775854 0.000000 14 H 1.101801 1.766855 1.772184 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 6 0 -1.152224 0.492266 0.198299 2 6 0 0.859180 0.280177 0.455565 3 1 0 -1.837351 1.160364 0.706101 4 1 0 0.737508 0.307976 1.530461 5 7 0 -0.005334 0.973722 -0.417655 6 1 0 0.140173 1.933580 -0.697142 7 6 0 -1.668241 -0.876188 -0.096271 8 1 0 -1.934332 -1.403732 0.829209 9 1 0 -2.574252 -0.814904 -0.718241 10 1 0 -0.952562 -1.500561 -0.643677 11 6 0 1.930015 -0.572995 -0.106355 12 1 0 2.249488 -0.225100 -1.099606 13 1 0 2.817171 -0.603274 0.540022 14 1 0 1.579114 -1.609964 -0.230971 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0985207 3.4610233 2.8520899 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 117.2501687235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007914 -0.001594 0.001418 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) = 0.853320009260E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0046 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 6 -0.000965126 -0.000850732 -0.000905183 2 6 -0.005485927 0.002250217 -0.000484474 3 1 -0.001447037 0.000240936 0.000795336 4 1 0.000520650 -0.000352631 0.000688486 5 7 0.005505351 -0.000511145 0.002069532 6 1 -0.000248432 -0.001981671 -0.000155974 7 6 0.000071448 0.002199650 0.000589817 8 1 0.000313904 -0.000188287 -0.000108055 9 1 -0.000164509 -0.000030260 0.000312105 10 1 0.001239908 -0.000087991 -0.000202966 11 6 0.000200915 -0.000882213 -0.002823973 12 1 0.000761914 -0.000233655 -0.000244305 13 1 -0.000740216 0.000384276 0.000445567 14 1 0.000437157 0.000043506 0.000024087 ------------------------------------------------------------------- Cartesian Forces: Max 0.005505351 RMS 0.001527627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004954399 RMS 0.001133202 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 --- -0.09022 0.00022 0.00081 0.01146 0.01442 Eigenvalues --- 0.02313 0.04136 0.04476 0.04523 0.04558 Eigenvalues --- 0.04612 0.06966 0.07622 0.09168 0.10507 Eigenvalues --- 0.10520 0.11149 0.11476 0.12312 0.12780 Eigenvalues --- 0.13444 0.14806 0.16208 0.25113 0.25866 Eigenvalues --- 0.25890 0.26003 0.26080 0.26170 0.27387 Eigenvalues --- 0.27518 0.27999 0.32238 0.38910 0.41854 Eigenvalues --- 0.57115 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.54007 0.44480 0.42250 0.36877 0.31416 A8 D11 R2 D13 R5 1 -0.14482 0.14373 -0.12768 0.12143 -0.06672 RFO step: Lambda0=1.945669829D-05 Lambda=-4.48819241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04966242 RMS(Int)= 0.00109002 Iteration 2 RMS(Cart)= 0.00130084 RMS(Int)= 0.00003075 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00155 0.00000 0.00277 0.00277 2.04997 R2 2.62295 0.00024 0.00000 0.00789 0.00789 2.63083 R3 2.81925 -0.00224 0.00000 -0.00577 -0.00577 2.81348 R4 2.04491 0.00070 0.00000 0.00221 0.00221 2.04712 R5 2.66639 -0.00495 0.00000 -0.01833 -0.01833 2.64806 R6 2.79676 0.00206 0.00000 0.00959 0.00959 2.80635 R7 1.90910 -0.00190 0.00000 -0.00644 -0.00644 1.90266 R8 2.07493 0.00000 0.00000 0.00127 0.00127 2.07620 R9 2.07995 -0.00001 0.00000 -0.00154 -0.00154 2.07841 R10 2.07155 0.00101 0.00000 0.00591 0.00591 2.07746 R11 2.07839 0.00023 0.00000 -0.00139 -0.00139 2.07700 R12 2.07506 -0.00037 0.00000 -0.00004 -0.00004 2.07502 R13 2.08210 -0.00012 0.00000 -0.00164 -0.00164 2.08046 A1 2.11374 0.00174 0.00000 0.01450 0.01446 2.12820 A2 2.02583 0.00075 0.00000 0.00274 0.00268 2.02851 A3 2.11338 -0.00246 0.00000 -0.01253 -0.01258 2.10079 A4 2.13320 0.00148 0.00000 0.02062 0.02061 2.15381 A5 2.06384 0.00023 0.00000 -0.01297 -0.01297 2.05087 A6 2.08483 -0.00171 0.00000 -0.00800 -0.00801 2.07682 A7 1.63197 -0.00010 0.00000 -0.01208 -0.01207 1.61989 A8 2.17894 -0.00015 0.00000 -0.00322 -0.00318 2.17576 A9 2.15313 0.00105 0.00000 0.01442 0.01440 2.16753 A10 1.93703 0.00025 0.00000 0.00202 0.00200 1.93903 A11 1.92327 0.00026 0.00000 0.00710 0.00709 1.93036 A12 1.97712 -0.00091 0.00000 -0.00643 -0.00645 1.97067 A13 1.87923 -0.00006 0.00000 -0.00214 -0.00215 1.87708 A14 1.88121 -0.00007 0.00000 -0.00996 -0.00999 1.87123 A15 1.86182 0.00058 0.00000 0.00952 0.00952 1.87134 A16 1.95057 0.00137 0.00000 0.01014 0.01013 1.96069 A17 1.95732 -0.00173 0.00000 -0.01489 -0.01488 1.94244 A18 1.93378 0.00065 0.00000 0.00295 0.00292 1.93669 A19 1.88141 -0.00003 0.00000 -0.00051 -0.00049 1.88092 A20 1.86301 -0.00042 0.00000 0.00141 0.00136 1.86436 A21 1.87332 0.00017 0.00000 0.00127 0.00125 1.87457 D1 2.01719 0.00117 0.00000 0.00860 0.00858 2.02577 D2 -0.34882 -0.00012 0.00000 0.00294 0.00287 -0.34594 D3 -1.39640 0.00146 0.00000 0.02980 0.02986 -1.36654 D4 2.52077 0.00016 0.00000 0.02413 0.02415 2.54492 D5 -1.06078 -0.00011 0.00000 -0.06219 -0.06221 -1.12299 D6 1.01924 0.00013 0.00000 -0.05899 -0.05901 0.96023 D7 3.10338 0.00044 0.00000 -0.04614 -0.04618 3.05720 D8 2.33977 -0.00056 0.00000 -0.08428 -0.08425 2.25552 D9 -1.86339 -0.00032 0.00000 -0.08108 -0.08105 -1.94444 D10 0.22075 -0.00001 0.00000 -0.06824 -0.06822 0.15253 D11 -0.84982 -0.00019 0.00000 -0.02068 -0.02061 -0.87043 D12 1.53304 0.00031 0.00000 -0.02633 -0.02631 1.50673 D13 2.23582 -0.00020 0.00000 -0.02858 -0.02860 2.20723 D14 -1.66450 0.00030 0.00000 -0.03423 -0.03430 -1.69880 D15 -2.71893 0.00038 0.00000 -0.03171 -0.03165 -2.75058 D16 -0.60391 0.00009 0.00000 -0.03572 -0.03570 -0.63961 D17 1.48893 -0.00041 0.00000 -0.04208 -0.04206 1.44687 D18 0.47639 0.00035 0.00000 -0.02520 -0.02520 0.45119 D19 2.59141 0.00006 0.00000 -0.02921 -0.02926 2.56215 D20 -1.59893 -0.00044 0.00000 -0.03557 -0.03562 -1.63454 Item Value Threshold Converged? Maximum Force 0.004954 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.207939 0.001800 NO RMS Displacement 0.049772 0.001200 NO Predicted change in Energy=-2.240885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956910 0.605933 0.099011 2 6 0 1.060729 0.725196 0.189442 3 1 0 -1.709071 1.085787 0.716089 4 1 0 1.049758 0.645264 1.269720 5 7 0 0.037219 1.333404 -0.549565 6 1 0 -0.010189 2.320007 -0.744767 7 6 0 -1.220563 -0.810086 -0.277804 8 1 0 -1.230430 -1.459824 0.608106 9 1 0 -2.200250 -0.903914 -0.768794 10 1 0 -0.469264 -1.215660 -0.970352 11 6 0 2.187455 0.083355 -0.534385 12 1 0 2.347819 0.520860 -1.529824 13 1 0 3.126413 0.175513 0.027387 14 1 0 1.997964 -0.990615 -0.685179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023183 0.000000 3 H 1.084799 2.842389 0.000000 4 H 2.323537 1.083287 2.848105 0.000000 5 N 1.392178 1.401293 2.170880 2.192846 0.000000 6 H 2.132204 2.136126 2.558046 2.826024 1.006845 7 C 1.488830 2.789212 2.195632 3.109217 2.500084 8 H 2.145074 3.193588 2.592469 3.173072 3.278607 9 H 2.139771 3.769111 2.530819 4.137396 3.171738 10 H 2.167842 2.730004 3.110926 3.284568 2.632739 11 C 3.249818 1.485058 4.213250 2.205650 2.487242 12 H 3.685319 2.157366 4.671362 3.088347 2.638183 13 H 4.106571 2.143703 4.968382 2.465067 3.349136 14 H 3.448942 2.141816 4.474048 2.719711 3.043679 6 7 8 9 10 6 H 0.000000 7 C 3.388295 0.000000 8 H 4.195995 1.098678 0.000000 9 H 3.897514 1.099846 1.773539 0.000000 10 H 3.572475 1.099346 1.769327 1.770345 0.000000 11 C 3.142692 3.532514 3.920284 4.503510 2.989258 12 H 3.068134 4.009030 4.614946 4.826394 3.356258 13 H 3.877287 4.467745 4.689738 5.492941 3.982429 14 H 3.872525 3.249224 3.509312 4.199941 2.493829 11 12 13 14 11 C 0.000000 12 H 1.099103 0.000000 13 H 1.098054 1.774931 0.000000 14 H 1.100934 1.766460 1.772287 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 6 0 -1.156304 0.491069 0.191663 2 6 0 0.840054 0.298859 0.457894 3 1 0 -1.865099 1.137762 0.697813 4 1 0 0.731523 0.320741 1.535509 5 7 0 -0.008224 0.990532 -0.417112 6 1 0 0.122992 1.950263 -0.691768 7 6 0 -1.619325 -0.894201 -0.096871 8 1 0 -1.805431 -1.450540 0.832078 9 1 0 -2.559595 -0.877057 -0.667187 10 1 0 -0.893231 -1.474618 -0.683782 11 6 0 1.898801 -0.575859 -0.107192 12 1 0 2.206487 -0.261916 -1.114563 13 1 0 2.793208 -0.581760 0.529772 14 1 0 1.547355 -1.615816 -0.191047 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9111359 3.5753730 2.9089572 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 117.5610733629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001202 -0.000280 -0.004514 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.852038254487E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0046 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 6 0.002003997 0.000253088 -0.000302163 2 6 0.002140734 -0.003373419 0.002157377 3 1 0.000168940 0.000531150 -0.000031939 4 1 0.000018802 0.000837845 0.000359407 5 7 -0.004075756 0.002559404 -0.000906958 6 1 0.000024553 -0.000267077 -0.000540129 7 6 -0.000518519 -0.001009580 -0.000207023 8 1 -0.000050021 0.000007495 0.000002363 9 1 0.000026879 -0.000024261 -0.000097087 10 1 -0.000305246 0.000097913 -0.000205498 11 6 0.000368531 0.000152751 -0.000282530 12 1 0.000037332 0.000090912 0.000007472 13 1 0.000029289 0.000031847 -0.000014975 14 1 0.000130485 0.000111932 0.000061684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075756 RMS 0.001113270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004129703 RMS 0.000683514 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 --- -0.09071 -0.00511 0.00049 0.01186 0.01435 Eigenvalues --- 0.02497 0.04152 0.04478 0.04543 0.04558 Eigenvalues --- 0.04612 0.07239 0.07708 0.09181 0.10512 Eigenvalues --- 0.10526 0.11154 0.11473 0.12314 0.12781 Eigenvalues --- 0.13435 0.14789 0.16346 0.25135 0.25866 Eigenvalues --- 0.25897 0.26013 0.26083 0.26171 0.27438 Eigenvalues --- 0.27531 0.27995 0.32747 0.38921 0.41887 Eigenvalues --- 0.57172 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.53985 0.44963 0.42581 0.36364 0.31189 A8 D11 R2 D13 R5 1 -0.14717 0.14583 -0.12617 0.12201 -0.06985 RFO step: Lambda0=4.316992911D-06 Lambda=-5.19179188D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11414910 RMS(Int)= 0.02912945 Iteration 2 RMS(Cart)= 0.03859901 RMS(Int)= 0.00149358 Iteration 3 RMS(Cart)= 0.00150055 RMS(Int)= 0.00041545 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00041545 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04997 0.00010 0.00000 0.00455 0.00455 2.05453 R2 2.63083 -0.00126 0.00000 -0.03564 -0.03564 2.59519 R3 2.81348 0.00116 0.00000 0.00846 0.00846 2.82194 R4 2.04712 0.00030 0.00000 -0.00096 -0.00096 2.04616 R5 2.64806 0.00413 0.00000 0.06086 0.06086 2.70892 R6 2.80635 0.00037 0.00000 -0.00425 -0.00425 2.80210 R7 1.90266 -0.00016 0.00000 -0.00349 -0.00349 1.89917 R8 2.07620 0.00000 0.00000 0.00169 0.00169 2.07789 R9 2.07841 0.00002 0.00000 -0.00356 -0.00356 2.07484 R10 2.07746 -0.00012 0.00000 0.00003 0.00003 2.07749 R11 2.07700 0.00003 0.00000 -0.00008 -0.00008 2.07692 R12 2.07502 0.00002 0.00000 0.00214 0.00214 2.07716 R13 2.08046 -0.00014 0.00000 -0.00230 -0.00230 2.07816 A1 2.12820 -0.00096 0.00000 -0.01337 -0.01342 2.11478 A2 2.02851 -0.00004 0.00000 -0.00140 -0.00143 2.02708 A3 2.10079 0.00094 0.00000 0.01803 0.01799 2.11879 A4 2.15381 -0.00049 0.00000 -0.03653 -0.03742 2.11638 A5 2.05087 0.00037 0.00000 0.03162 0.03069 2.08156 A6 2.07682 0.00016 0.00000 0.00920 0.00829 2.08512 A7 1.61989 -0.00026 0.00000 0.01434 0.01402 1.63392 A8 2.17576 0.00025 0.00000 0.02120 0.02104 2.19681 A9 2.16753 -0.00011 0.00000 -0.00183 -0.00235 2.16518 A10 1.93903 0.00006 0.00000 -0.00004 -0.00006 1.93897 A11 1.93036 -0.00004 0.00000 0.00610 0.00610 1.93646 A12 1.97067 0.00008 0.00000 -0.00893 -0.00894 1.96173 A13 1.87708 -0.00001 0.00000 -0.00048 -0.00048 1.87659 A14 1.87123 0.00010 0.00000 -0.00244 -0.00247 1.86876 A15 1.87134 -0.00020 0.00000 0.00609 0.00610 1.87745 A16 1.96069 -0.00006 0.00000 0.00310 0.00310 1.96379 A17 1.94244 -0.00003 0.00000 -0.00157 -0.00157 1.94087 A18 1.93669 0.00015 0.00000 -0.00074 -0.00075 1.93594 A19 1.88092 -0.00003 0.00000 -0.00505 -0.00505 1.87588 A20 1.86436 0.00004 0.00000 0.00668 0.00667 1.87103 A21 1.87457 -0.00006 0.00000 -0.00247 -0.00247 1.87210 D1 2.02577 -0.00049 0.00000 -0.01967 -0.01942 2.00635 D2 -0.34594 -0.00026 0.00000 -0.04861 -0.04878 -0.39472 D3 -1.36654 -0.00074 0.00000 -0.00416 -0.00399 -1.37054 D4 2.54492 -0.00051 0.00000 -0.03310 -0.03335 2.51157 D5 -1.12299 -0.00018 0.00000 -0.27813 -0.27809 -1.40108 D6 0.96023 -0.00017 0.00000 -0.27476 -0.27472 0.68551 D7 3.05720 -0.00041 0.00000 -0.26873 -0.26871 2.78849 D8 2.25552 0.00020 0.00000 -0.29090 -0.29092 1.96460 D9 -1.94444 0.00020 0.00000 -0.28754 -0.28756 -2.23200 D10 0.15253 -0.00003 0.00000 -0.28150 -0.28155 -0.12902 D11 -0.87043 -0.00025 0.00000 -0.07579 -0.07475 -0.94518 D12 1.50673 -0.00024 0.00000 -0.03191 -0.03102 1.47571 D13 2.20723 0.00043 0.00000 0.00691 0.00602 2.21325 D14 -1.69880 0.00044 0.00000 0.05079 0.04975 -1.64905 D15 -2.75058 0.00036 0.00000 -0.06010 -0.05944 -2.81002 D16 -0.63961 0.00025 0.00000 -0.06554 -0.06490 -0.70451 D17 1.44687 0.00025 0.00000 -0.07018 -0.06954 1.37734 D18 0.45119 -0.00025 0.00000 -0.13547 -0.13611 0.31507 D19 2.56215 -0.00035 0.00000 -0.14092 -0.14157 2.42059 D20 -1.63454 -0.00035 0.00000 -0.14556 -0.14621 -1.78075 Item Value Threshold Converged? Maximum Force 0.004130 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.450063 0.001800 NO RMS Displacement 0.143468 0.001200 NO Predicted change in Energy=-2.011926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965912 0.610111 0.064824 2 6 0 1.073389 0.694853 0.217607 3 1 0 -1.712008 1.099686 0.685855 4 1 0 1.047508 0.678992 1.299961 5 7 0 0.035459 1.327672 -0.542101 6 1 0 0.011356 2.310029 -0.752840 7 6 0 -1.258508 -0.801118 -0.326058 8 1 0 -1.009902 -1.496968 0.488219 9 1 0 -2.323655 -0.931329 -0.558489 10 1 0 -0.685015 -1.118879 -1.208515 11 6 0 2.216022 0.067766 -0.489411 12 1 0 2.314936 0.420889 -1.525486 13 1 0 3.165077 0.278857 0.023372 14 1 0 2.101935 -1.025341 -0.527854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.046772 0.000000 3 H 1.087208 2.853346 0.000000 4 H 2.363085 1.082780 2.858152 0.000000 5 N 1.373316 1.433497 2.147905 2.199596 0.000000 6 H 2.124464 2.162978 2.550442 2.819199 1.004996 7 C 1.493308 2.823340 2.200610 3.186279 2.500554 8 H 2.149646 3.036020 2.697151 3.102687 3.183227 9 H 2.146630 3.845348 2.459172 4.172734 3.266309 10 H 2.165572 2.900937 3.092796 3.539270 2.636058 11 C 3.275061 1.482809 4.227946 2.222808 2.518927 12 H 3.650871 2.157514 4.644036 3.107433 2.642974 13 H 4.144456 2.141480 4.989849 2.504772 3.348773 14 H 3.526706 2.138384 4.531554 2.712466 3.131644 6 7 8 9 10 6 H 0.000000 7 C 3.387319 0.000000 8 H 4.132363 1.099573 0.000000 9 H 3.999556 1.097960 1.772425 0.000000 10 H 3.528453 1.099362 1.768449 1.772809 0.000000 11 C 3.155581 3.585248 3.716281 4.648832 3.215782 12 H 3.077712 3.962503 4.334482 4.927485 3.386896 13 H 3.830681 4.566897 4.560711 5.650601 4.277197 14 H 3.942820 3.373955 3.307320 4.426694 2.870390 11 12 13 14 11 C 0.000000 12 H 1.099058 0.000000 13 H 1.099186 1.772533 0.000000 14 H 1.099717 1.769808 1.770608 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 6 0 -1.158680 0.490453 0.187572 2 6 0 0.859380 0.285156 0.460633 3 1 0 -1.849584 1.144997 0.713163 4 1 0 0.778723 0.380969 1.536145 5 7 0 -0.030211 0.986894 -0.417493 6 1 0 0.107900 1.936016 -0.717677 7 6 0 -1.646243 -0.893206 -0.091243 8 1 0 -1.547953 -1.533925 0.796945 9 1 0 -2.706135 -0.885704 -0.377753 10 1 0 -1.086422 -1.378976 -0.903169 11 6 0 1.924550 -0.572305 -0.112862 12 1 0 2.127086 -0.342593 -1.168391 13 1 0 2.868724 -0.455076 0.437596 14 1 0 1.645099 -1.634559 -0.059007 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9469703 3.4895846 2.8576898 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 117.1722889788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.002449 -0.008506 -0.002001 Ang= 1.04 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) = 0.864273230787E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 6 -0.006687271 -0.006857290 0.008096164 2 6 -0.016966251 0.011443673 -0.010218313 3 1 -0.001433099 -0.000593778 -0.000138506 4 1 -0.000405886 -0.001795937 -0.001931151 5 7 0.026027714 -0.004118921 0.001749605 6 1 0.000445401 0.000012224 0.000888910 7 6 0.002228507 0.001156460 0.001152673 8 1 -0.000445068 -0.000059553 -0.000201776 9 1 0.000010555 0.000428359 -0.000188131 10 1 0.000152900 0.000125001 0.000103927 11 6 -0.002251626 0.000536779 0.000780066 12 1 -0.000333855 -0.000034524 0.000083556 13 1 -0.000334205 0.000156402 0.000211637 14 1 -0.000007816 -0.000398896 -0.000388659 ------------------------------------------------------------------- Cartesian Forces: Max 0.026027714 RMS 0.005780176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025146671 RMS 0.004001010 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 --- -0.09049 -0.00194 0.00051 0.01186 0.01539 Eigenvalues --- 0.02491 0.04172 0.04478 0.04543 0.04560 Eigenvalues --- 0.04612 0.07395 0.07902 0.09156 0.10511 Eigenvalues --- 0.10535 0.11156 0.11480 0.12317 0.12795 Eigenvalues --- 0.13485 0.14793 0.16407 0.25163 0.25866 Eigenvalues --- 0.25897 0.26014 0.26084 0.26172 0.27496 Eigenvalues --- 0.27535 0.28012 0.33735 0.38930 0.42156 Eigenvalues --- 0.57200 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.53215 0.45016 0.42343 0.36621 0.31622 A8 D11 R2 D13 R5 1 -0.15331 0.14978 -0.12406 0.12305 -0.07226 RFO step: Lambda0=1.146730306D-04 Lambda=-4.05084241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09602728 RMS(Int)= 0.02567922 Iteration 2 RMS(Cart)= 0.03103944 RMS(Int)= 0.00114109 Iteration 3 RMS(Cart)= 0.00095899 RMS(Int)= 0.00069560 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00069560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00064 0.00000 -0.00663 -0.00663 2.04790 R2 2.59519 0.01143 0.00000 0.05325 0.05325 2.64844 R3 2.82194 -0.00217 0.00000 -0.00221 -0.00221 2.81973 R4 2.04616 -0.00189 0.00000 0.00293 0.00293 2.04909 R5 2.70892 -0.02515 0.00000 -0.12536 -0.12536 2.58355 R6 2.80210 -0.00269 0.00000 0.00702 0.00702 2.80913 R7 1.89917 -0.00019 0.00000 0.00396 0.00396 1.90313 R8 2.07789 -0.00021 0.00000 -0.00158 -0.00158 2.07631 R9 2.07484 -0.00002 0.00000 0.00031 0.00031 2.07516 R10 2.07749 -0.00004 0.00000 -0.00281 -0.00281 2.07469 R11 2.07692 -0.00012 0.00000 -0.00028 -0.00028 2.07664 R12 2.07716 -0.00016 0.00000 -0.00046 -0.00046 2.07670 R13 2.07816 0.00041 0.00000 0.00174 0.00174 2.07990 A1 2.11478 0.00228 0.00000 -0.00837 -0.00870 2.10608 A2 2.02708 0.00019 0.00000 0.01214 0.01171 2.03878 A3 2.11879 -0.00252 0.00000 -0.01373 -0.01411 2.10468 A4 2.11638 0.00139 0.00000 0.07175 0.07079 2.18717 A5 2.08156 0.00032 0.00000 -0.06887 -0.06957 2.01199 A6 2.08512 -0.00169 0.00000 -0.00179 -0.00259 2.08253 A7 1.63392 -0.00650 0.00000 -0.03761 -0.03753 1.59639 A8 2.19681 0.00235 0.00000 0.00118 0.00141 2.19822 A9 2.16518 0.00290 0.00000 0.04434 0.04428 2.20947 A10 1.93897 0.00062 0.00000 0.00823 0.00822 1.94719 A11 1.93646 -0.00064 0.00000 -0.00514 -0.00514 1.93132 A12 1.96173 -0.00023 0.00000 -0.00095 -0.00097 1.96076 A13 1.87659 0.00002 0.00000 -0.00442 -0.00441 1.87218 A14 1.86876 0.00001 0.00000 0.00359 0.00357 1.87233 A15 1.87745 0.00023 0.00000 -0.00147 -0.00148 1.87596 A16 1.96379 -0.00039 0.00000 -0.00816 -0.00816 1.95563 A17 1.94087 -0.00049 0.00000 0.00013 0.00012 1.94099 A18 1.93594 0.00046 0.00000 0.00581 0.00581 1.94175 A19 1.87588 0.00041 0.00000 0.00164 0.00163 1.87750 A20 1.87103 -0.00015 0.00000 -0.00221 -0.00221 1.86883 A21 1.87210 0.00019 0.00000 0.00310 0.00308 1.87518 D1 2.00635 0.00072 0.00000 0.05681 0.05673 2.06308 D2 -0.39472 0.00165 0.00000 0.03135 0.03107 -0.36365 D3 -1.37054 0.00051 0.00000 0.00722 0.00750 -1.36304 D4 2.51157 0.00144 0.00000 -0.01824 -0.01815 2.49342 D5 -1.40108 0.00038 0.00000 -0.29085 -0.29093 -1.69201 D6 0.68551 0.00040 0.00000 -0.29439 -0.29449 0.39102 D7 2.78849 0.00009 0.00000 -0.30054 -0.30064 2.48785 D8 1.96460 0.00028 0.00000 -0.24119 -0.24108 1.72352 D9 -2.23200 0.00030 0.00000 -0.24473 -0.24464 -2.47664 D10 -0.12902 -0.00001 0.00000 -0.25088 -0.25079 -0.37980 D11 -0.94518 0.00140 0.00000 0.08597 0.08788 -0.85730 D12 1.47571 0.00027 0.00000 0.08485 0.08650 1.56221 D13 2.21325 0.00030 0.00000 0.01097 0.00932 2.22257 D14 -1.64905 -0.00083 0.00000 0.00985 0.00794 -1.64111 D15 -2.81002 -0.00052 0.00000 -0.15994 -0.15862 -2.96864 D16 -0.70451 -0.00061 0.00000 -0.16343 -0.16210 -0.86661 D17 1.37734 -0.00038 0.00000 -0.15562 -0.15428 1.22306 D18 0.31507 0.00057 0.00000 -0.08510 -0.08643 0.22864 D19 2.42059 0.00049 0.00000 -0.08858 -0.08991 2.33068 D20 -1.78075 0.00071 0.00000 -0.08077 -0.08209 -1.86284 Item Value Threshold Converged? Maximum Force 0.025147 0.000450 NO RMS Force 0.004001 0.000300 NO Maximum Displacement 0.453745 0.001800 NO RMS Displacement 0.119718 0.001200 NO Predicted change in Energy=-3.142731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949862 0.621847 0.060570 2 6 0 1.024957 0.712190 0.213278 3 1 0 -1.723670 1.129656 0.624274 4 1 0 0.981822 0.589764 1.289811 5 7 0 0.083507 1.346821 -0.548324 6 1 0 0.060707 2.326229 -0.781718 7 6 0 -1.223483 -0.790045 -0.337128 8 1 0 -0.769791 -1.502673 0.365403 9 1 0 -2.303779 -0.986782 -0.348852 10 1 0 -0.834545 -1.024988 -1.336558 11 6 0 2.181397 0.058703 -0.454075 12 1 0 2.272291 0.357168 -1.507762 13 1 0 3.125832 0.314910 0.046000 14 1 0 2.085300 -1.037579 -0.435835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.982774 0.000000 3 H 1.083702 2.810363 0.000000 4 H 2.289862 1.084330 2.837976 0.000000 5 N 1.401497 1.367158 2.165187 2.181478 0.000000 6 H 2.153049 2.127186 2.567606 2.855696 1.007092 7 C 1.492136 2.759554 2.204480 3.068252 2.513767 8 H 2.153818 2.854799 2.811771 2.881140 3.111693 9 H 2.142056 3.779283 2.400586 3.995734 3.344343 10 H 2.162713 2.979517 3.045963 3.578327 2.662632 11 C 3.222852 1.486526 4.190384 2.182234 2.463589 12 H 3.593327 2.154962 4.594564 3.089632 2.586641 13 H 4.087262 2.144642 4.951351 2.493870 3.267079 14 H 3.494613 2.146478 4.508768 2.616058 3.115316 6 7 8 9 10 6 H 0.000000 7 C 3.399701 0.000000 8 H 4.082414 1.098738 0.000000 9 H 4.093191 1.098127 1.769018 0.000000 10 H 3.512830 1.097876 1.768912 1.770783 0.000000 11 C 3.121915 3.511019 3.437870 4.606616 3.324013 12 H 3.048844 3.860949 4.027657 4.908126 3.404717 13 H 3.758393 4.503805 4.310627 5.597409 4.403564 14 H 3.941297 3.319498 3.001639 4.390235 3.055643 11 12 13 14 11 C 0.000000 12 H 1.098908 0.000000 13 H 1.098943 1.773272 0.000000 14 H 1.100637 1.768987 1.773160 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 6 0 -1.142039 0.492955 0.200161 2 6 0 0.814496 0.291658 0.450842 3 1 0 -1.849157 1.157216 0.683019 4 1 0 0.708335 0.264690 1.529626 5 7 0 0.016503 0.999411 -0.404385 6 1 0 0.157308 1.948643 -0.709943 7 6 0 -1.617179 -0.887798 -0.106813 8 1 0 -1.310284 -1.602400 0.669321 9 1 0 -2.713550 -0.916967 -0.161612 10 1 0 -1.229049 -1.259554 -1.064145 11 6 0 1.880592 -0.583088 -0.104152 12 1 0 2.060562 -0.388214 -1.170564 13 1 0 2.832098 -0.435065 0.425378 14 1 0 1.612997 -1.646594 -0.010615 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9141726 3.6342430 2.9418951 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 117.8366812323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007538 -0.000117 0.002602 Ang= -0.91 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) = 0.872668144796E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 6 0.001271422 0.003226933 -0.005047291 2 6 0.022276676 -0.017453359 0.017380691 3 1 0.000526046 -0.000748974 0.001539691 4 1 -0.000179939 0.002963710 0.003034836 5 7 -0.026572549 0.013228875 -0.013120303 6 1 -0.000606193 -0.001124241 -0.000623534 7 6 -0.001278972 0.001129495 0.000321466 8 1 -0.000303177 -0.000264265 -0.000068343 9 1 -0.000019764 -0.000126704 -0.000374198 10 1 0.000746171 -0.000048955 -0.000305542 11 6 0.003835126 -0.000687823 -0.002404148 12 1 0.000746230 -0.000508718 -0.000343051 13 1 -0.000137303 -0.000206404 -0.000014883 14 1 -0.000303775 0.000620431 0.000024609 ------------------------------------------------------------------- Cartesian Forces: Max 0.026572549 RMS 0.007308488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035004476 RMS 0.005007202 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 --- -0.09061 -0.00647 0.00055 0.01182 0.01631 Eigenvalues --- 0.02513 0.04180 0.04478 0.04545 0.04563 Eigenvalues --- 0.04613 0.07420 0.08247 0.09209 0.10521 Eigenvalues --- 0.10539 0.11162 0.11496 0.12318 0.12812 Eigenvalues --- 0.13531 0.14796 0.16425 0.25215 0.25867 Eigenvalues --- 0.25898 0.26015 0.26085 0.26173 0.27530 Eigenvalues --- 0.27540 0.28047 0.34955 0.38946 0.42920 Eigenvalues --- 0.57514 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52967 0.45723 0.42697 0.36230 0.31261 A8 D11 R2 D13 R5 1 -0.16129 0.14718 -0.12465 0.11692 -0.06837 RFO step: Lambda0=1.166850880D-05 Lambda=-7.62392684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13123247 RMS(Int)= 0.02248266 Iteration 2 RMS(Cart)= 0.02912562 RMS(Int)= 0.00088850 Iteration 3 RMS(Cart)= 0.00082356 RMS(Int)= 0.00043976 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00043976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04790 0.00007 0.00000 0.00477 0.00477 2.05266 R2 2.64844 -0.00404 0.00000 -0.03291 -0.03291 2.61553 R3 2.81973 -0.00038 0.00000 -0.00148 -0.00148 2.81825 R4 2.04909 0.00269 0.00000 -0.00481 -0.00481 2.04428 R5 2.58355 0.03500 0.00000 0.15095 0.15095 2.73450 R6 2.80913 0.00479 0.00000 -0.00512 -0.00512 2.80401 R7 1.90313 -0.00094 0.00000 -0.01301 -0.01301 1.89012 R8 2.07631 0.00000 0.00000 0.00056 0.00056 2.07687 R9 2.07516 0.00005 0.00000 -0.00239 -0.00239 2.07277 R10 2.07469 0.00055 0.00000 0.00738 0.00738 2.08207 R11 2.07664 0.00025 0.00000 -0.00020 -0.00020 2.07644 R12 2.07670 -0.00017 0.00000 0.00037 0.00037 2.07707 R13 2.07990 -0.00059 0.00000 -0.00273 -0.00273 2.07717 A1 2.10608 0.00089 0.00000 0.02446 0.02445 2.13053 A2 2.03878 -0.00034 0.00000 -0.00904 -0.00910 2.02968 A3 2.10468 -0.00060 0.00000 -0.01106 -0.01110 2.09358 A4 2.18717 -0.00228 0.00000 -0.07987 -0.08013 2.10704 A5 2.01199 0.00128 0.00000 0.08589 0.08568 2.09767 A6 2.08253 0.00108 0.00000 -0.00397 -0.00420 2.07832 A7 1.59639 0.00621 0.00000 0.03293 0.03286 1.62925 A8 2.19822 -0.00221 0.00000 0.01543 0.01573 2.21394 A9 2.20947 -0.00275 0.00000 -0.03042 -0.03084 2.17863 A10 1.94719 0.00050 0.00000 0.01696 0.01693 1.96413 A11 1.93132 0.00037 0.00000 0.00733 0.00728 1.93861 A12 1.96076 -0.00055 0.00000 -0.01572 -0.01568 1.94509 A13 1.87218 -0.00024 0.00000 -0.00580 -0.00590 1.86628 A14 1.87233 -0.00017 0.00000 -0.01243 -0.01238 1.85995 A15 1.87596 0.00007 0.00000 0.00929 0.00932 1.88528 A16 1.95563 0.00150 0.00000 0.01998 0.02001 1.97564 A17 1.94099 -0.00005 0.00000 -0.00819 -0.00822 1.93277 A18 1.94175 -0.00082 0.00000 -0.01057 -0.01059 1.93116 A19 1.87750 -0.00043 0.00000 -0.00191 -0.00190 1.87561 A20 1.86883 -0.00037 0.00000 -0.00398 -0.00393 1.86490 A21 1.87518 0.00012 0.00000 0.00455 0.00448 1.87966 D1 2.06308 -0.00057 0.00000 -0.00987 -0.00965 2.05343 D2 -0.36365 -0.00153 0.00000 -0.01473 -0.01512 -0.37877 D3 -1.36304 -0.00086 0.00000 0.00673 0.00712 -1.35592 D4 2.49342 -0.00181 0.00000 0.00187 0.00165 2.49507 D5 -1.69201 0.00014 0.00000 -0.25287 -0.25299 -1.94501 D6 0.39102 0.00040 0.00000 -0.24419 -0.24419 0.14682 D7 2.48785 0.00038 0.00000 -0.23788 -0.23793 2.24993 D8 1.72352 0.00021 0.00000 -0.27418 -0.27419 1.44933 D9 -2.47664 0.00048 0.00000 -0.26550 -0.26539 -2.74203 D10 -0.37980 0.00046 0.00000 -0.25919 -0.25912 -0.63892 D11 -0.85730 -0.00205 0.00000 -0.06234 -0.06088 -0.91819 D12 1.56221 -0.00070 0.00000 -0.02767 -0.02678 1.53543 D13 2.22257 -0.00053 0.00000 -0.01709 -0.01798 2.20459 D14 -1.64111 0.00083 0.00000 0.01758 0.01613 -1.62498 D15 -2.96864 0.00056 0.00000 -0.13889 -0.13812 -3.10676 D16 -0.86661 0.00101 0.00000 -0.13331 -0.13256 -0.99917 D17 1.22306 0.00057 0.00000 -0.14013 -0.13929 1.08376 D18 0.22864 -0.00069 0.00000 -0.17430 -0.17509 0.05355 D19 2.33068 -0.00025 0.00000 -0.16871 -0.16953 2.16114 D20 -1.86284 -0.00068 0.00000 -0.17553 -0.17627 -2.03911 Item Value Threshold Converged? Maximum Force 0.035004 0.000450 NO RMS Force 0.005007 0.000300 NO Maximum Displacement 0.440918 0.001800 NO RMS Displacement 0.148601 0.001200 NO Predicted change in Energy=-5.497443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981077 0.640337 0.035778 2 6 0 1.065740 0.680163 0.265029 3 1 0 -1.769274 1.128624 0.601642 4 1 0 0.977234 0.638624 1.342386 5 7 0 0.062029 1.349569 -0.533957 6 1 0 0.070612 2.322999 -0.763696 7 6 0 -1.245984 -0.764471 -0.389049 8 1 0 -0.605716 -1.489974 0.132079 9 1 0 -2.284933 -1.049546 -0.183070 10 1 0 -1.062454 -0.900783 -1.466854 11 6 0 2.211380 0.027099 -0.415216 12 1 0 2.206275 0.169644 -1.504721 13 1 0 3.165017 0.420227 -0.035571 14 1 0 2.201831 -1.057292 -0.235696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.060000 0.000000 3 H 1.086223 2.889936 0.000000 4 H 2.354190 1.081785 2.886539 0.000000 5 N 1.384081 1.447037 2.166120 2.205381 0.000000 6 H 2.139290 2.178867 2.583769 2.845112 1.000209 7 C 1.491355 2.803365 2.199799 3.147895 2.490194 8 H 2.165270 2.742433 2.903690 2.915734 2.992072 9 H 2.145609 3.797327 2.371941 3.977269 3.374478 10 H 2.153968 3.166704 2.982745 3.797622 2.683066 11 C 3.281957 1.483818 4.253582 2.232989 2.526408 12 H 3.571261 2.166441 4.600153 3.136320 2.632945 13 H 4.152546 2.136561 5.025445 2.594775 3.277286 14 H 3.617533 2.135458 4.609668 2.620327 3.234299 6 7 8 9 10 6 H 0.000000 7 C 3.377315 0.000000 8 H 3.974745 1.099032 0.000000 9 H 4.154488 1.096863 1.764388 0.000000 10 H 3.488701 1.101784 1.764184 1.778956 0.000000 11 C 3.158398 3.546919 3.246086 4.629242 3.561586 12 H 3.122036 3.746384 3.652499 4.837782 3.439744 13 H 3.704869 4.580981 4.230296 5.646586 4.654584 14 H 4.030787 3.463624 2.864402 4.487079 3.492249 11 12 13 14 11 C 0.000000 12 H 1.098803 0.000000 13 H 1.099138 1.772112 0.000000 14 H 1.099191 1.765167 1.775060 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 6 0 -1.175295 0.487172 0.195370 2 6 0 0.857175 0.293511 0.469527 3 1 0 -1.901661 1.125202 0.690539 4 1 0 0.751496 0.372979 1.543200 5 7 0 -0.043951 0.998698 -0.416251 6 1 0 0.090897 1.934999 -0.741174 7 6 0 -1.611498 -0.909236 -0.094307 8 1 0 -1.074717 -1.652498 0.511747 9 1 0 -2.680582 -1.039603 0.113473 10 1 0 -1.434156 -1.176171 -1.148452 11 6 0 1.918474 -0.563503 -0.114330 12 1 0 1.944279 -0.532800 -1.212401 13 1 0 2.909808 -0.256357 0.247638 14 1 0 1.769163 -1.614292 0.171624 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8240568 3.5257104 2.8741958 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 117.1562995807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.007084 -0.009559 -0.010871 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.881877453038E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0048 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 6 0.001901519 0.000886475 0.000629310 2 6 -0.023502334 0.018668511 -0.019274775 3 1 0.000831533 0.000489371 -0.000187605 4 1 0.000787764 -0.001325658 -0.002333509 5 7 0.023810950 -0.018951495 0.016044511 6 1 0.000285710 0.001162456 0.001977755 7 6 0.000413488 -0.001912667 -0.000015157 8 1 -0.000402980 -0.000072677 0.000044040 9 1 -0.000233971 0.000247914 -0.000581833 10 1 -0.000311768 -0.000055782 0.000759510 11 6 -0.003655092 0.000668196 0.002406124 12 1 -0.000690042 0.000863804 0.000531306 13 1 0.000225365 -0.000012839 0.000141146 14 1 0.000539859 -0.000655609 -0.000140822 ------------------------------------------------------------------- Cartesian Forces: Max 0.023810950 RMS 0.007718116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036970026 RMS 0.005145333 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 --- -0.09043 -0.00470 0.00055 0.01186 0.01622 Eigenvalues --- 0.02514 0.04186 0.04478 0.04549 0.04568 Eigenvalues --- 0.04612 0.07434 0.08667 0.09195 0.10524 Eigenvalues --- 0.10548 0.11160 0.11500 0.12319 0.12811 Eigenvalues --- 0.13524 0.14807 0.16423 0.25274 0.25868 Eigenvalues --- 0.25904 0.26023 0.26084 0.26179 0.27538 Eigenvalues --- 0.27562 0.28064 0.35907 0.39049 0.44093 Eigenvalues --- 0.58293 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52688 0.45209 0.42521 0.36755 0.31726 A8 D11 R2 D13 A9 1 -0.15908 0.14854 -0.12474 0.12166 -0.07095 RFO step: Lambda0=1.046838281D-05 Lambda=-5.36252423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11914698 RMS(Int)= 0.02002281 Iteration 2 RMS(Cart)= 0.02472456 RMS(Int)= 0.00056495 Iteration 3 RMS(Cart)= 0.00060031 RMS(Int)= 0.00008492 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05266 -0.00048 0.00000 -0.00276 -0.00276 2.04990 R2 2.61553 -0.00118 0.00000 0.01238 0.01238 2.62792 R3 2.81825 0.00173 0.00000 0.00669 0.00669 2.82494 R4 2.04428 -0.00234 0.00000 0.00692 0.00692 2.05120 R5 2.73450 -0.03697 0.00000 -0.12838 -0.12838 2.60612 R6 2.80401 -0.00449 0.00000 0.00455 0.00455 2.80856 R7 1.89012 0.00068 0.00000 0.01374 0.01374 1.90386 R8 2.07687 -0.00017 0.00000 -0.00322 -0.00322 2.07365 R9 2.07277 0.00005 0.00000 -0.00038 -0.00038 2.07239 R10 2.08207 -0.00079 0.00000 -0.00426 -0.00426 2.07781 R11 2.07644 -0.00041 0.00000 -0.00138 -0.00138 2.07506 R12 2.07707 0.00024 0.00000 0.00228 0.00228 2.07935 R13 2.07717 0.00062 0.00000 0.00051 0.00051 2.07768 A1 2.13053 -0.00200 0.00000 -0.03091 -0.03094 2.09959 A2 2.02968 -0.00012 0.00000 0.00893 0.00879 2.03847 A3 2.09358 0.00216 0.00000 0.01593 0.01584 2.10942 A4 2.10704 0.00160 0.00000 0.04599 0.04599 2.15303 A5 2.09767 -0.00095 0.00000 -0.05733 -0.05734 2.04033 A6 2.07832 -0.00066 0.00000 0.01143 0.01142 2.08975 A7 1.62925 -0.00168 0.00000 0.00162 0.00154 1.63079 A8 2.21394 0.00020 0.00000 -0.02652 -0.02650 2.18745 A9 2.17863 -0.00011 0.00000 0.00754 0.00735 2.18598 A10 1.96413 0.00042 0.00000 0.01461 0.01461 1.97873 A11 1.93861 -0.00027 0.00000 -0.00365 -0.00370 1.93491 A12 1.94509 0.00018 0.00000 -0.00875 -0.00879 1.93630 A13 1.86628 0.00004 0.00000 0.00180 0.00178 1.86806 A14 1.85995 -0.00005 0.00000 0.00338 0.00340 1.86334 A15 1.88528 -0.00035 0.00000 -0.00752 -0.00760 1.87768 A16 1.97564 -0.00180 0.00000 -0.01253 -0.01254 1.96310 A17 1.93277 0.00012 0.00000 -0.00120 -0.00124 1.93153 A18 1.93116 0.00126 0.00000 0.01341 0.01342 1.94459 A19 1.87561 0.00043 0.00000 -0.00179 -0.00185 1.87376 A20 1.86490 0.00041 0.00000 0.00737 0.00740 1.87230 A21 1.87966 -0.00037 0.00000 -0.00516 -0.00517 1.87449 D1 2.05343 -0.00093 0.00000 -0.01639 -0.01643 2.03699 D2 -0.37877 0.00110 0.00000 -0.00473 -0.00499 -0.38375 D3 -1.35592 -0.00071 0.00000 -0.04190 -0.04163 -1.39755 D4 2.49507 0.00132 0.00000 -0.03024 -0.03019 2.46489 D5 -1.94501 0.00029 0.00000 -0.26502 -0.26513 -2.21014 D6 0.14682 0.00044 0.00000 -0.25529 -0.25541 -0.10859 D7 2.24993 -0.00007 0.00000 -0.27328 -0.27334 1.97659 D8 1.44933 0.00039 0.00000 -0.23486 -0.23478 1.21455 D9 -2.74203 0.00055 0.00000 -0.22513 -0.22506 -2.96708 D10 -0.63892 0.00004 0.00000 -0.24312 -0.24299 -0.88191 D11 -0.91819 0.00142 0.00000 0.01399 0.01396 -0.90422 D12 1.53543 -0.00033 0.00000 -0.01782 -0.01800 1.51744 D13 2.20459 0.00080 0.00000 0.01879 0.01896 2.22355 D14 -1.62498 -0.00095 0.00000 -0.01302 -0.01300 -1.63798 D15 -3.10676 0.00010 0.00000 -0.16035 -0.16046 3.01597 D16 -0.99917 -0.00051 0.00000 -0.17226 -0.17231 -1.17147 D17 1.08376 -0.00009 0.00000 -0.17081 -0.17087 0.91290 D18 0.05355 0.00069 0.00000 -0.16627 -0.16623 -0.11268 D19 2.16114 0.00009 0.00000 -0.17817 -0.17808 1.98306 D20 -2.03911 0.00051 0.00000 -0.17673 -0.17664 -2.21575 Item Value Threshold Converged? Maximum Force 0.036970 0.000450 NO RMS Force 0.005145 0.000300 NO Maximum Displacement 0.516994 0.001800 NO RMS Displacement 0.136634 0.001200 NO Predicted change in Energy=-4.008618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957792 0.625108 0.020435 2 6 0 1.043331 0.682793 0.261116 3 1 0 -1.731501 1.151177 0.569372 4 1 0 0.962841 0.611711 1.341237 5 7 0 0.111888 1.324160 -0.528175 6 1 0 0.114144 2.307416 -0.747759 7 6 0 -1.276194 -0.764972 -0.427903 8 1 0 -0.529603 -1.505376 -0.114000 9 1 0 -2.242532 -1.093105 -0.026425 10 1 0 -1.336035 -0.820235 -1.524414 11 6 0 2.220465 0.030805 -0.369863 12 1 0 2.165946 0.036754 -1.466568 13 1 0 3.149529 0.546752 -0.084556 14 1 0 2.316195 -1.017767 -0.053412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.016370 0.000000 3 H 1.084761 2.830919 0.000000 4 H 2.330993 1.085446 2.854169 0.000000 5 N 1.390633 1.379100 2.152351 2.174030 0.000000 6 H 2.137599 2.126174 2.545218 2.821278 1.007480 7 C 1.494895 2.819746 2.207598 3.168342 2.510239 8 H 2.177242 2.720831 2.994800 2.971054 2.930755 9 H 2.145928 3.746117 2.377588 3.879602 3.411483 10 H 2.149102 3.332956 2.902894 3.943001 2.772616 11 C 3.256815 1.486226 4.213720 2.201576 2.478695 12 H 3.509284 2.159288 4.536197 3.108345 2.599452 13 H 4.109410 2.138707 4.961593 2.611266 3.166769 14 H 3.663807 2.147328 4.634223 2.536102 3.250999 6 7 8 9 10 6 H 0.000000 7 C 3.387465 0.000000 8 H 3.918348 1.097329 0.000000 9 H 4.199737 1.096661 1.764019 0.000000 10 H 3.533895 1.099532 1.763242 1.772051 0.000000 11 C 3.124476 3.586538 3.160411 4.615135 3.834834 12 H 3.143642 3.683736 3.387269 4.773392 3.605780 13 H 3.571182 4.628772 4.212851 5.636208 4.905317 14 H 4.048208 3.620691 2.887906 4.559430 3.942290 11 12 13 14 11 C 0.000000 12 H 1.098075 0.000000 13 H 1.100346 1.771297 0.000000 14 H 1.099458 1.769633 1.772889 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 6 0 -1.145568 0.495663 0.201828 2 6 0 0.845748 0.292816 0.445270 3 1 0 -1.830490 1.184009 0.685324 4 1 0 0.767342 0.353065 1.526202 5 7 0 0.007039 0.970098 -0.414832 6 1 0 0.147209 1.912799 -0.741456 7 6 0 -1.663711 -0.875386 -0.092216 8 1 0 -1.027098 -1.675887 0.305343 9 1 0 -2.662683 -1.015913 0.337869 10 1 0 -1.742390 -1.041652 -1.176253 11 6 0 1.911119 -0.586062 -0.103751 12 1 0 1.846437 -0.692902 -1.194701 13 1 0 2.907237 -0.180020 0.127852 14 1 0 1.859633 -1.596372 0.326866 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0750811 3.5068035 2.8758789 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 117.4372222311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.004323 -0.004922 0.009868 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872537786187E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 6 -0.001870934 -0.000941162 -0.000003688 2 6 0.012649764 -0.010702987 0.011865229 3 1 -0.000786877 -0.001186964 0.000773419 4 1 -0.000046801 -0.000453756 0.000677453 5 7 -0.012619193 0.011481422 -0.011958378 6 1 -0.000143448 -0.000806574 -0.001456154 7 6 0.000607093 0.002018420 0.000757399 8 1 0.000321605 0.000452462 0.000165333 9 1 -0.000157402 0.000185899 0.000220607 10 1 0.000142714 -0.000018863 -0.000492922 11 6 0.002027879 -0.000029945 0.000104776 12 1 0.000199559 -0.000105715 -0.000325175 13 1 0.000041607 -0.000274904 -0.000096533 14 1 -0.000365567 0.000382665 -0.000231364 ------------------------------------------------------------------- Cartesian Forces: Max 0.012649764 RMS 0.004552131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021863848 RMS 0.003075170 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 --- -0.09064 -0.00261 0.00061 0.01185 0.01638 Eigenvalues --- 0.02537 0.04200 0.04478 0.04551 0.04570 Eigenvalues --- 0.04613 0.07485 0.08775 0.09223 0.10528 Eigenvalues --- 0.10551 0.11166 0.11501 0.12323 0.12811 Eigenvalues --- 0.13586 0.14812 0.16429 0.25312 0.25868 Eigenvalues --- 0.25907 0.26032 0.26084 0.26184 0.27541 Eigenvalues --- 0.27578 0.28067 0.36227 0.39168 0.44782 Eigenvalues --- 0.58800 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.53080 0.45514 0.42662 0.36421 0.31363 A8 D11 R2 D13 R5 1 -0.15844 0.14640 -0.12509 0.11787 -0.06510 RFO step: Lambda0=2.293934077D-05 Lambda=-2.73590629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10438289 RMS(Int)= 0.03032651 Iteration 2 RMS(Cart)= 0.04047138 RMS(Int)= 0.00159093 Iteration 3 RMS(Cart)= 0.00167084 RMS(Int)= 0.00003617 Iteration 4 RMS(Cart)= 0.00000228 RMS(Int)= 0.00003612 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04990 0.00038 0.00000 0.00028 0.00028 2.05019 R2 2.62792 0.00165 0.00000 -0.00525 -0.00525 2.62266 R3 2.82494 -0.00284 0.00000 -0.00611 -0.00611 2.81883 R4 2.05120 0.00071 0.00000 -0.00484 -0.00484 2.04636 R5 2.60612 0.02186 0.00000 0.06885 0.06885 2.67498 R6 2.80856 0.00175 0.00000 -0.00249 -0.00249 2.80607 R7 1.90386 -0.00047 0.00000 -0.00744 -0.00744 1.89642 R8 2.07365 -0.00004 0.00000 0.00025 0.00025 2.07390 R9 2.07239 0.00016 0.00000 -0.00001 -0.00001 2.07238 R10 2.07781 0.00048 0.00000 0.00307 0.00307 2.08088 R11 2.07506 0.00031 0.00000 0.00221 0.00221 2.07727 R12 2.07935 -0.00012 0.00000 -0.00045 -0.00045 2.07890 R13 2.07768 -0.00046 0.00000 -0.00219 -0.00219 2.07549 A1 2.09959 0.00232 0.00000 0.03029 0.03029 2.12988 A2 2.03847 -0.00054 0.00000 -0.01480 -0.01485 2.02362 A3 2.10942 -0.00173 0.00000 -0.01177 -0.01180 2.09763 A4 2.15303 0.00002 0.00000 -0.00264 -0.00269 2.15033 A5 2.04033 -0.00041 0.00000 0.00624 0.00619 2.04652 A6 2.08975 0.00039 0.00000 -0.00383 -0.00388 2.08587 A7 1.63079 -0.00129 0.00000 -0.01709 -0.01708 1.61371 A8 2.18745 0.00025 0.00000 0.01977 0.01977 2.20722 A9 2.18598 0.00139 0.00000 0.00411 0.00413 2.19011 A10 1.97873 -0.00081 0.00000 0.00200 0.00199 1.98073 A11 1.93491 -0.00020 0.00000 0.00138 0.00138 1.93629 A12 1.93630 0.00016 0.00000 -0.00377 -0.00377 1.93253 A13 1.86806 0.00046 0.00000 0.00156 0.00155 1.86961 A14 1.86334 0.00023 0.00000 -0.00444 -0.00444 1.85890 A15 1.87768 0.00024 0.00000 0.00336 0.00337 1.88105 A16 1.96310 0.00032 0.00000 -0.00390 -0.00390 1.95920 A17 1.93153 0.00042 0.00000 0.00658 0.00658 1.93810 A18 1.94459 -0.00047 0.00000 -0.00023 -0.00024 1.94435 A19 1.87376 -0.00022 0.00000 -0.00252 -0.00251 1.87124 A20 1.87230 -0.00011 0.00000 -0.00152 -0.00152 1.87078 A21 1.87449 0.00004 0.00000 0.00151 0.00149 1.87598 D1 2.03699 0.00044 0.00000 -0.00964 -0.00974 2.02725 D2 -0.38375 -0.00041 0.00000 -0.01411 -0.01419 -0.39794 D3 -1.39755 0.00057 0.00000 0.00282 0.00289 -1.39466 D4 2.46489 -0.00029 0.00000 -0.00166 -0.00156 2.46333 D5 -2.21014 0.00030 0.00000 -0.27755 -0.27761 -2.48774 D6 -0.10859 0.00018 0.00000 -0.27314 -0.27320 -0.38179 D7 1.97659 0.00045 0.00000 -0.27048 -0.27054 1.70605 D8 1.21455 -0.00030 0.00000 -0.29688 -0.29682 0.91773 D9 -2.96708 -0.00042 0.00000 -0.29248 -0.29242 3.02368 D10 -0.88191 -0.00015 0.00000 -0.28982 -0.28976 -1.17167 D11 -0.90422 0.00047 0.00000 0.04115 0.04112 -0.86311 D12 1.51744 0.00062 0.00000 0.05537 0.05535 1.57278 D13 2.22355 0.00058 0.00000 0.02126 0.02128 2.24483 D14 -1.63798 0.00073 0.00000 0.03547 0.03551 -1.60247 D15 3.01597 0.00002 0.00000 -0.12233 -0.12235 2.89362 D16 -1.17147 0.00025 0.00000 -0.12360 -0.12362 -1.29510 D17 0.91290 0.00027 0.00000 -0.11749 -0.11751 0.79539 D18 -0.11268 -0.00009 0.00000 -0.10363 -0.10361 -0.21629 D19 1.98306 0.00014 0.00000 -0.10490 -0.10489 1.87818 D20 -2.21575 0.00016 0.00000 -0.09879 -0.09877 -2.31453 Item Value Threshold Converged? Maximum Force 0.021864 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.533277 0.001800 NO RMS Displacement 0.138802 0.001200 NO Predicted change in Energy=-1.726478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965357 0.649053 -0.009405 2 6 0 1.037954 0.664315 0.282064 3 1 0 -1.751518 1.155512 0.540579 4 1 0 0.911723 0.572269 1.353620 5 7 0 0.112031 1.334670 -0.552821 6 1 0 0.140612 2.309490 -0.789479 7 6 0 -1.272575 -0.740545 -0.456270 8 1 0 -0.412464 -1.419533 -0.396197 9 1 0 -2.073418 -1.179481 0.150884 10 1 0 -1.604247 -0.747875 -1.506262 11 6 0 2.227525 0.011593 -0.321124 12 1 0 2.151429 -0.063119 -1.415181 13 1 0 3.144489 0.576295 -0.096348 14 1 0 2.364498 -1.007423 0.065023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.024461 0.000000 3 H 1.084911 2.844163 0.000000 4 H 2.321027 1.082885 2.845007 0.000000 5 N 1.387853 1.415536 2.168049 2.203470 0.000000 6 H 2.142133 2.158710 2.584739 2.864511 1.003542 7 C 1.491661 2.803090 2.195023 3.125755 2.496592 8 H 2.175856 2.627960 3.049832 2.963547 2.808071 9 H 2.144068 3.619037 2.389074 3.664188 3.404753 10 H 2.144800 3.489071 2.798950 4.031354 2.862106 11 C 3.270783 1.484911 4.228932 2.202376 2.505899 12 H 3.492528 2.156300 4.532445 3.099492 2.618516 13 H 4.111409 2.142063 4.971122 2.662267 3.159003 14 H 3.719863 2.145118 4.673973 2.503290 3.307678 6 7 8 9 10 6 H 0.000000 7 C 3.377993 0.000000 8 H 3.790274 1.097463 0.000000 9 H 4.237821 1.096655 1.765132 0.000000 10 H 3.592463 1.101155 1.761736 1.775539 0.000000 11 C 3.139250 3.582552 3.003881 4.487712 4.082134 12 H 3.172406 3.619699 3.074368 4.642000 3.818677 13 H 3.536618 4.623209 4.089640 5.510937 5.127550 14 H 4.083840 3.683920 2.845009 4.442080 4.276358 11 12 13 14 11 C 0.000000 12 H 1.099242 0.000000 13 H 1.100107 1.770406 0.000000 14 H 1.098300 1.768647 1.772735 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 6 0 -1.154830 0.489186 0.209627 2 6 0 0.843424 0.279804 0.457790 3 1 0 -1.855365 1.136123 0.727078 4 1 0 0.740591 0.298660 1.535616 5 7 0 -0.019176 0.984590 -0.415675 6 1 0 0.121152 1.923650 -0.740593 7 6 0 -1.643836 -0.885019 -0.102601 8 1 0 -0.871916 -1.658140 0.001547 9 1 0 -2.472946 -1.165554 0.558102 10 1 0 -2.006726 -0.943038 -1.140622 11 6 0 1.924543 -0.566707 -0.107509 12 1 0 1.805540 -0.727089 -1.188457 13 1 0 2.910379 -0.103341 0.046293 14 1 0 1.947722 -1.556986 0.366910 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0174450 3.4986054 2.8751583 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 117.3223852311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.008894 -0.005468 -0.006976 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.868611124282E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 6 -0.000014246 -0.001029164 -0.000116651 2 6 -0.006602956 0.006217880 -0.006009936 3 1 0.000183399 0.001059513 -0.000359391 4 1 -0.000531083 0.001736546 -0.000087160 5 7 0.008645682 -0.006406592 0.006985014 6 1 0.000163680 0.000170219 0.001290860 7 6 -0.000553164 -0.001498894 -0.000474065 8 1 0.000075824 -0.000092905 -0.000345633 9 1 -0.000087822 -0.000103813 0.000114734 10 1 -0.000359319 0.000239014 0.000193492 11 6 -0.001035412 -0.000369578 -0.001333184 12 1 0.000413833 0.000026594 -0.000057994 13 1 -0.000380352 0.000192653 0.000235829 14 1 0.000081936 -0.000141474 -0.000035916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008645682 RMS 0.002658957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013195735 RMS 0.001932423 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 --- -0.09060 -0.00223 0.00068 0.01185 0.01638 Eigenvalues --- 0.02541 0.04206 0.04478 0.04552 0.04570 Eigenvalues --- 0.04613 0.07520 0.08744 0.09219 0.10529 Eigenvalues --- 0.10549 0.11171 0.11512 0.12324 0.12816 Eigenvalues --- 0.13626 0.14811 0.16431 0.25331 0.25869 Eigenvalues --- 0.25908 0.26035 0.26085 0.26186 0.27541 Eigenvalues --- 0.27584 0.28067 0.36366 0.39222 0.45077 Eigenvalues --- 0.58935 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52883 0.45423 0.42563 0.36635 0.31513 A8 D11 R2 D13 A9 1 -0.15818 0.14788 -0.12493 0.11927 -0.06696 RFO step: Lambda0=3.595209044D-06 Lambda=-2.71847059D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08908983 RMS(Int)= 0.03618321 Iteration 2 RMS(Cart)= 0.04694360 RMS(Int)= 0.00213748 Iteration 3 RMS(Cart)= 0.00221380 RMS(Int)= 0.00011391 Iteration 4 RMS(Cart)= 0.00000353 RMS(Int)= 0.00011388 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05019 0.00018 0.00000 0.00236 0.00236 2.05254 R2 2.62266 0.00090 0.00000 0.00722 0.00722 2.62988 R3 2.81883 0.00170 0.00000 0.00248 0.00248 2.82131 R4 2.04636 -0.00017 0.00000 0.00187 0.00187 2.04822 R5 2.67498 -0.01320 0.00000 -0.04961 -0.04961 2.62537 R6 2.80607 -0.00012 0.00000 0.00308 0.00308 2.80915 R7 1.89642 -0.00013 0.00000 0.00202 0.00202 1.89844 R8 2.07390 0.00010 0.00000 -0.00108 -0.00108 2.07283 R9 2.07238 0.00017 0.00000 -0.00017 -0.00017 2.07221 R10 2.08088 -0.00008 0.00000 0.00111 0.00111 2.08199 R11 2.07727 0.00003 0.00000 -0.00066 -0.00066 2.07660 R12 2.07890 -0.00017 0.00000 0.00026 0.00026 2.07916 R13 2.07549 0.00013 0.00000 -0.00121 -0.00121 2.07428 A1 2.12988 -0.00168 0.00000 -0.02648 -0.02649 2.10339 A2 2.02362 0.00007 0.00000 0.00998 0.00992 2.03353 A3 2.09763 0.00156 0.00000 0.01229 0.01225 2.10988 A4 2.15033 -0.00094 0.00000 -0.01815 -0.01833 2.13200 A5 2.04652 0.00183 0.00000 0.02207 0.02189 2.06841 A6 2.08587 -0.00089 0.00000 -0.00292 -0.00310 2.08277 A7 1.61371 0.00190 0.00000 0.02913 0.02898 1.64269 A8 2.20722 -0.00031 0.00000 -0.00731 -0.00752 2.19969 A9 2.19011 -0.00185 0.00000 -0.00018 -0.00028 2.18982 A10 1.98073 0.00034 0.00000 0.01311 0.01311 1.99383 A11 1.93629 0.00002 0.00000 -0.00170 -0.00176 1.93453 A12 1.93253 -0.00039 0.00000 -0.01616 -0.01617 1.91635 A13 1.86961 0.00000 0.00000 0.00450 0.00445 1.87406 A14 1.85890 0.00007 0.00000 0.00065 0.00070 1.85960 A15 1.88105 -0.00005 0.00000 -0.00026 -0.00034 1.88071 A16 1.95920 0.00065 0.00000 0.00964 0.00963 1.96884 A17 1.93810 -0.00086 0.00000 -0.01139 -0.01138 1.92673 A18 1.94435 0.00021 0.00000 0.00259 0.00257 1.94692 A19 1.87124 0.00000 0.00000 -0.00365 -0.00363 1.86761 A20 1.87078 -0.00017 0.00000 0.00041 0.00037 1.87114 A21 1.87598 0.00017 0.00000 0.00231 0.00231 1.87829 D1 2.02725 -0.00082 0.00000 -0.00212 -0.00223 2.02503 D2 -0.39794 0.00009 0.00000 -0.02937 -0.02944 -0.42738 D3 -1.39466 -0.00102 0.00000 -0.01843 -0.01836 -1.41302 D4 2.46333 -0.00011 0.00000 -0.04568 -0.04558 2.41775 D5 -2.48774 -0.00057 0.00000 -0.32051 -0.32061 -2.80835 D6 -0.38179 -0.00031 0.00000 -0.30671 -0.30678 -0.68857 D7 1.70605 -0.00061 0.00000 -0.31874 -0.31875 1.38730 D8 0.91773 -0.00009 0.00000 -0.29942 -0.29939 0.61833 D9 3.02368 0.00017 0.00000 -0.28562 -0.28557 2.73811 D10 -1.17167 -0.00013 0.00000 -0.29764 -0.29753 -1.46920 D11 -0.86311 -0.00080 0.00000 -0.03603 -0.03587 -0.89897 D12 1.57278 -0.00076 0.00000 -0.01385 -0.01353 1.55926 D13 2.24483 -0.00059 0.00000 0.00082 0.00050 2.24532 D14 -1.60247 -0.00055 0.00000 0.02300 0.02284 -1.57963 D15 2.89362 0.00034 0.00000 -0.00678 -0.00658 2.88704 D16 -1.29510 0.00019 0.00000 -0.01279 -0.01263 -1.30772 D17 0.79539 -0.00003 0.00000 -0.01579 -0.01563 0.77975 D18 -0.21629 0.00020 0.00000 -0.04072 -0.04087 -0.25716 D19 1.87818 0.00004 0.00000 -0.04673 -0.04691 1.83126 D20 -2.31453 -0.00018 0.00000 -0.04973 -0.04992 -2.36444 Item Value Threshold Converged? Maximum Force 0.013196 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.564287 0.001800 NO RMS Displacement 0.131557 0.001200 NO Predicted change in Energy=-1.722171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964836 0.636007 -0.033073 2 6 0 1.043550 0.661269 0.299189 3 1 0 -1.749686 1.182784 0.481498 4 1 0 0.899505 0.618754 1.372606 5 7 0 0.144541 1.304171 -0.542580 6 1 0 0.181926 2.273356 -0.804365 7 6 0 -1.302626 -0.745597 -0.486981 8 1 0 -0.430249 -1.377215 -0.694806 9 1 0 -1.911544 -1.264639 0.262868 10 1 0 -1.886179 -0.699542 -1.420350 11 6 0 2.247201 0.010302 -0.281552 12 1 0 2.178826 -0.116970 -1.370904 13 1 0 3.143865 0.616539 -0.084049 14 1 0 2.416387 -0.983997 0.151582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.035841 0.000000 3 H 1.086158 2.847346 0.000000 4 H 2.334951 1.083873 2.851388 0.000000 5 N 1.391674 1.389286 2.156749 2.169725 0.000000 6 H 2.142631 2.135193 2.563965 2.826982 1.004613 7 C 1.492972 2.846379 2.203740 3.188870 2.509767 8 H 2.185575 2.704723 3.110981 3.166438 2.746523 9 H 2.143897 3.527466 2.462494 3.560995 3.387479 10 H 2.134738 3.659499 2.679331 4.159152 2.984823 11 C 3.281833 1.486538 4.234627 2.218725 2.482623 12 H 3.498481 2.164190 4.533648 3.115253 2.616119 13 H 4.109062 2.135462 4.958560 2.675631 3.111115 14 H 3.753822 2.147876 4.707436 2.522031 3.298312 6 7 8 9 10 6 H 0.000000 7 C 3.379157 0.000000 8 H 3.703165 1.096893 0.000000 9 H 4.247236 1.096567 1.767497 0.000000 10 H 3.673503 1.101741 1.762211 1.775725 0.000000 11 C 3.108071 3.635224 3.043801 4.383724 4.345753 12 H 3.165791 3.646504 2.975331 4.551646 4.106835 13 H 3.469434 4.667874 4.137918 5.405214 5.368343 14 H 4.064111 3.780959 2.995719 4.338448 4.589549 11 12 13 14 11 C 0.000000 12 H 1.098891 0.000000 13 H 1.100243 1.767861 0.000000 14 H 1.097661 1.768088 1.773827 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 6 0 -1.151114 0.495851 0.203122 2 6 0 0.857975 0.281240 0.452423 3 1 0 -1.829612 1.191518 0.688332 4 1 0 0.766157 0.363713 1.529246 5 7 0 0.007826 0.954613 -0.415871 6 1 0 0.157847 1.879546 -0.778141 7 6 0 -1.690048 -0.864958 -0.091347 8 1 0 -0.919890 -1.626155 -0.266305 9 1 0 -2.321406 -1.220982 0.731510 10 1 0 -2.310752 -0.831723 -1.000993 11 6 0 1.933995 -0.580334 -0.104055 12 1 0 1.792470 -0.803000 -1.170803 13 1 0 2.911362 -0.084742 -0.005677 14 1 0 1.994196 -1.541261 0.423065 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2142353 3.4249725 2.8396557 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 117.2052987930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005497 -0.005243 0.005836 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.863096162628E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 6 0.001019870 0.001964130 -0.001682754 2 6 0.004436619 -0.004579888 0.003496662 3 1 -0.000607332 -0.001015633 -0.000462976 4 1 0.001062007 -0.002130685 0.000339028 5 7 -0.007753255 0.002648447 -0.004101602 6 1 -0.000170684 -0.000115935 -0.000905374 7 6 0.000344214 0.002188567 0.000798159 8 1 0.000900065 0.001110467 0.000274642 9 1 0.000169655 -0.000362347 0.000416795 10 1 -0.000312665 -0.000192604 0.000255718 11 6 0.001022202 0.000771475 0.001145571 12 1 -0.000472834 0.000161547 0.000224290 13 1 0.000512297 -0.000302770 0.000068013 14 1 -0.000150160 -0.000144771 0.000133829 ------------------------------------------------------------------- Cartesian Forces: Max 0.007753255 RMS 0.001980235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010305053 RMS 0.001786976 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 --- -0.09045 -0.00118 0.00064 0.01187 0.01639 Eigenvalues --- 0.02556 0.04222 0.04478 0.04553 0.04570 Eigenvalues --- 0.04613 0.07649 0.08805 0.09212 0.10527 Eigenvalues --- 0.10555 0.11194 0.11520 0.12322 0.12822 Eigenvalues --- 0.13632 0.14815 0.16438 0.25342 0.25870 Eigenvalues --- 0.25908 0.26041 0.26084 0.26188 0.27541 Eigenvalues --- 0.27594 0.28068 0.36468 0.39292 0.45357 Eigenvalues --- 0.58961 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52536 0.45584 0.42868 0.36515 0.31472 A8 D11 R2 D13 A9 1 -0.16460 0.14491 -0.12451 0.11775 -0.06958 RFO step: Lambda0=9.551314661D-06 Lambda=-2.11305601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10277170 RMS(Int)= 0.06640693 Iteration 2 RMS(Cart)= 0.08767159 RMS(Int)= 0.00753107 Iteration 3 RMS(Cart)= 0.00788028 RMS(Int)= 0.00009039 Iteration 4 RMS(Cart)= 0.00004602 RMS(Int)= 0.00008153 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05254 -0.00029 0.00000 -0.00285 -0.00285 2.04969 R2 2.62988 -0.00313 0.00000 -0.00943 -0.00943 2.62045 R3 2.82131 -0.00332 0.00000 -0.00786 -0.00786 2.81345 R4 2.04822 0.00028 0.00000 -0.00075 -0.00075 2.04748 R5 2.62537 0.01031 0.00000 0.03679 0.03679 2.66216 R6 2.80915 -0.00009 0.00000 -0.00078 -0.00078 2.80837 R7 1.89844 0.00012 0.00000 -0.00249 -0.00249 1.89595 R8 2.07283 0.00002 0.00000 0.00436 0.00436 2.07718 R9 2.07221 0.00036 0.00000 0.00174 0.00174 2.07395 R10 2.08199 -0.00006 0.00000 -0.00183 -0.00183 2.08016 R11 2.07660 -0.00021 0.00000 -0.00016 -0.00016 2.07645 R12 2.07916 0.00026 0.00000 -0.00046 -0.00046 2.07870 R13 2.07428 0.00016 0.00000 0.00160 0.00160 2.07588 A1 2.10339 0.00211 0.00000 0.02933 0.02929 2.13268 A2 2.03353 0.00001 0.00000 -0.01500 -0.01514 2.01839 A3 2.10988 -0.00197 0.00000 -0.00776 -0.00786 2.10203 A4 2.13200 0.00159 0.00000 0.02776 0.02774 2.15975 A5 2.06841 -0.00259 0.00000 -0.03220 -0.03221 2.03620 A6 2.08277 0.00100 0.00000 0.00442 0.00440 2.08717 A7 1.64269 -0.00134 0.00000 -0.03931 -0.03928 1.60341 A8 2.19969 -0.00024 0.00000 0.01846 0.01846 2.21816 A9 2.18982 0.00195 0.00000 0.01424 0.01430 2.20412 A10 1.99383 -0.00231 0.00000 -0.03079 -0.03077 1.96306 A11 1.93453 0.00040 0.00000 0.01437 0.01435 1.94887 A12 1.91635 0.00078 0.00000 0.00513 0.00508 1.92143 A13 1.87406 0.00060 0.00000 0.00228 0.00233 1.87640 A14 1.85960 0.00072 0.00000 0.01082 0.01081 1.87041 A15 1.88071 -0.00009 0.00000 -0.00071 -0.00080 1.87991 A16 1.96884 -0.00079 0.00000 -0.01873 -0.01872 1.95011 A17 1.92673 0.00091 0.00000 0.01584 0.01586 1.94259 A18 1.94692 -0.00032 0.00000 0.00041 0.00036 1.94727 A19 1.86761 0.00014 0.00000 0.00550 0.00557 1.87319 A20 1.87114 0.00031 0.00000 0.00174 0.00167 1.87282 A21 1.87829 -0.00022 0.00000 -0.00445 -0.00448 1.87381 D1 2.02503 0.00134 0.00000 0.01593 0.01572 2.04075 D2 -0.42738 0.00013 0.00000 0.02333 0.02319 -0.40420 D3 -1.41302 0.00195 0.00000 0.03954 0.03969 -1.37333 D4 2.41775 0.00074 0.00000 0.04695 0.04715 2.46491 D5 -2.80835 0.00034 0.00000 -0.37645 -0.37654 3.09829 D6 -0.68857 -0.00023 0.00000 -0.38475 -0.38492 -1.07349 D7 1.38730 0.00040 0.00000 -0.37344 -0.37353 1.01377 D8 0.61833 -0.00060 0.00000 -0.40637 -0.40623 0.21211 D9 2.73811 -0.00117 0.00000 -0.41466 -0.41460 2.32351 D10 -1.46920 -0.00054 0.00000 -0.40336 -0.40321 -1.87241 D11 -0.89897 0.00105 0.00000 0.01190 0.01178 -0.88719 D12 1.55926 0.00097 0.00000 0.00725 0.00717 1.56642 D13 2.24532 0.00080 0.00000 0.02197 0.02206 2.26738 D14 -1.57963 0.00072 0.00000 0.01732 0.01744 -1.56219 D15 2.88704 -0.00027 0.00000 0.02914 0.02912 2.91616 D16 -1.30772 0.00001 0.00000 0.03467 0.03456 -1.27316 D17 0.77975 0.00013 0.00000 0.03989 0.03980 0.81956 D18 -0.25716 -0.00002 0.00000 0.01953 0.01965 -0.23751 D19 1.83126 0.00026 0.00000 0.02506 0.02509 1.85635 D20 -2.36444 0.00038 0.00000 0.03027 0.03033 -2.33411 Item Value Threshold Converged? Maximum Force 0.010305 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.759298 0.001800 NO RMS Displacement 0.184043 0.001200 NO Predicted change in Energy=-2.021128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966044 0.674042 -0.088957 2 6 0 1.005413 0.653362 0.295498 3 1 0 -1.773449 1.204490 0.404185 4 1 0 0.840144 0.597605 1.364844 5 7 0 0.147149 1.328077 -0.594856 6 1 0 0.211407 2.291929 -0.865886 7 6 0 -1.269249 -0.725105 -0.497632 8 1 0 -0.431982 -1.198182 -1.030004 9 1 0 -1.509741 -1.356656 0.367117 10 1 0 -2.136215 -0.741508 -1.175721 11 6 0 2.224306 -0.017473 -0.226857 12 1 0 2.199693 -0.111295 -1.321376 13 1 0 3.132842 0.545435 0.033325 14 1 0 2.336406 -1.029499 0.185404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.008700 0.000000 3 H 1.084651 2.835071 0.000000 4 H 2.319848 1.083478 2.849920 0.000000 5 N 1.386684 1.408753 2.168422 2.203237 0.000000 6 H 2.146525 2.159667 2.595237 2.870923 1.003294 7 C 1.488812 2.775484 2.188797 3.109328 2.496235 8 H 2.162410 2.692819 3.103106 3.252454 2.628066 9 H 2.151126 3.220451 2.574954 3.215052 3.298252 10 H 2.134043 3.738980 2.532709 4.135990 3.135975 11 C 3.267344 1.486127 4.227700 2.197211 2.502100 12 H 3.486761 2.150648 4.527108 3.093007 2.610088 13 H 4.102726 2.146238 4.964230 2.651816 3.149842 14 H 3.726057 2.148414 4.682893 2.505464 3.310561 6 7 8 9 10 6 H 0.000000 7 C 3.380895 0.000000 8 H 3.552712 1.099199 0.000000 9 H 4.218391 1.097490 1.771617 0.000000 10 H 3.848256 1.100775 1.770366 1.775169 0.000000 11 C 3.129450 3.574770 3.015789 4.011150 4.520919 12 H 3.152180 3.617855 2.862155 4.261670 4.383889 13 H 3.520455 4.612439 4.108387 5.028215 5.557066 14 H 4.080774 3.682382 3.028142 3.864311 4.684009 11 12 13 14 11 C 0.000000 12 H 1.098809 0.000000 13 H 1.099999 1.771237 0.000000 14 H 1.098510 1.769796 1.771400 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 6 0 -1.154437 0.487473 0.206454 2 6 0 0.825926 0.264878 0.458423 3 1 0 -1.862180 1.125674 0.724398 4 1 0 0.733398 0.275236 1.537893 5 7 0 -0.016774 0.990703 -0.406227 6 1 0 0.131200 1.928493 -0.730653 7 6 0 -1.635411 -0.886027 -0.107747 8 1 0 -0.894714 -1.472324 -0.669762 9 1 0 -1.879374 -1.448028 0.802813 10 1 0 -2.545862 -0.835991 -0.724416 11 6 0 1.924436 -0.559723 -0.108925 12 1 0 1.810749 -0.698600 -1.192978 13 1 0 2.904767 -0.090302 0.060169 14 1 0 1.956352 -1.558686 0.346901 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0529545 3.5195519 2.8893428 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 117.4564063341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.020180 -0.004331 -0.008843 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.856849279204E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0046 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 6 -0.001846928 -0.001043411 0.000841771 2 6 -0.001584851 0.004608232 -0.002361127 3 1 0.000134756 0.001383495 0.000339014 4 1 -0.001099826 0.001914120 -0.000221605 5 7 0.006308753 -0.003321435 0.004570804 6 1 -0.000110200 0.000007667 0.001273297 7 6 -0.000822473 -0.001346743 -0.002374030 8 1 -0.000255703 -0.000860616 -0.000073207 9 1 0.000275319 0.000356239 0.000208961 10 1 -0.000043832 -0.000730363 0.000208694 11 6 -0.001180129 -0.001035250 -0.002232485 12 1 0.001137974 -0.000405574 -0.000377079 13 1 -0.000721388 0.000359214 0.000258434 14 1 -0.000191472 0.000114425 -0.000061441 ------------------------------------------------------------------- Cartesian Forces: Max 0.006308753 RMS 0.001789130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008035157 RMS 0.001538313 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 --- -0.09045 0.00013 0.00063 0.01186 0.01647 Eigenvalues --- 0.02560 0.04254 0.04479 0.04554 0.04572 Eigenvalues --- 0.04613 0.07704 0.08819 0.09208 0.10528 Eigenvalues --- 0.10559 0.11219 0.11546 0.12327 0.12827 Eigenvalues --- 0.13652 0.14815 0.16436 0.25347 0.25872 Eigenvalues --- 0.25909 0.26042 0.26085 0.26189 0.27541 Eigenvalues --- 0.27599 0.28071 0.36514 0.39340 0.45517 Eigenvalues --- 0.58966 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52536 0.45545 0.42758 0.36650 0.31554 A8 D11 R2 D13 A9 1 -0.16236 0.14642 -0.12468 0.11855 -0.07000 RFO step: Lambda0=5.164227071D-06 Lambda=-8.44176516D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07937248 RMS(Int)= 0.00575814 Iteration 2 RMS(Cart)= 0.00603510 RMS(Int)= 0.00005930 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00005486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04969 0.00073 0.00000 0.00246 0.00246 2.05215 R2 2.62045 0.00280 0.00000 0.00907 0.00907 2.62952 R3 2.81345 0.00316 0.00000 0.00308 0.00308 2.81652 R4 2.04748 -0.00015 0.00000 -0.00144 -0.00144 2.04604 R5 2.66216 -0.00804 0.00000 -0.02186 -0.02186 2.64030 R6 2.80837 0.00050 0.00000 -0.00074 -0.00074 2.80764 R7 1.89595 -0.00034 0.00000 -0.00053 -0.00053 1.89542 R8 2.07718 0.00021 0.00000 0.00060 0.00060 2.07778 R9 2.07395 -0.00010 0.00000 0.00212 0.00212 2.07608 R10 2.08016 -0.00008 0.00000 -0.00251 -0.00251 2.07765 R11 2.07645 0.00038 0.00000 -0.00030 -0.00030 2.07614 R12 2.07870 -0.00035 0.00000 0.00012 0.00012 2.07882 R13 2.07588 -0.00015 0.00000 -0.00057 -0.00057 2.07532 A1 2.13268 -0.00175 0.00000 -0.02101 -0.02104 2.11165 A2 2.01839 0.00054 0.00000 0.01740 0.01741 2.03580 A3 2.10203 0.00121 0.00000 0.00523 0.00522 2.10725 A4 2.15975 -0.00165 0.00000 -0.02821 -0.02822 2.13153 A5 2.03620 0.00240 0.00000 0.03236 0.03234 2.06854 A6 2.08717 -0.00075 0.00000 -0.00426 -0.00427 2.08290 A7 1.60341 0.00283 0.00000 0.02521 0.02515 1.62856 A8 2.21816 -0.00065 0.00000 -0.00911 -0.00920 2.20895 A9 2.20412 -0.00207 0.00000 -0.00253 -0.00255 2.20157 A10 1.96306 0.00127 0.00000 0.00972 0.00968 1.97275 A11 1.94887 -0.00120 0.00000 -0.01378 -0.01377 1.93511 A12 1.92143 0.00103 0.00000 0.00654 0.00650 1.92793 A13 1.87640 -0.00034 0.00000 -0.00486 -0.00485 1.87155 A14 1.87041 -0.00066 0.00000 0.00312 0.00303 1.87344 A15 1.87991 -0.00018 0.00000 -0.00070 -0.00069 1.87922 A16 1.95011 0.00205 0.00000 0.02194 0.02197 1.97208 A17 1.94259 -0.00148 0.00000 -0.01497 -0.01496 1.92763 A18 1.94727 -0.00030 0.00000 -0.00453 -0.00458 1.94269 A19 1.87319 -0.00028 0.00000 -0.00355 -0.00348 1.86971 A20 1.87282 -0.00050 0.00000 -0.00344 -0.00346 1.86936 A21 1.87381 0.00050 0.00000 0.00435 0.00428 1.87809 D1 2.04075 -0.00069 0.00000 0.00508 0.00511 2.04586 D2 -0.40420 -0.00025 0.00000 -0.01292 -0.01285 -0.41704 D3 -1.37333 -0.00062 0.00000 0.01499 0.01492 -1.35842 D4 2.46491 -0.00018 0.00000 -0.00301 -0.00304 2.46187 D5 3.09829 0.00011 0.00000 -0.18536 -0.18528 2.91301 D6 -1.07349 -0.00028 0.00000 -0.19467 -0.19464 -1.26813 D7 1.01377 -0.00059 0.00000 -0.20011 -0.20011 0.81366 D8 0.21211 0.00040 0.00000 -0.18899 -0.18898 0.02312 D9 2.32351 0.00001 0.00000 -0.19830 -0.19834 2.12517 D10 -1.87241 -0.00030 0.00000 -0.20374 -0.20382 -2.07623 D11 -0.88719 -0.00105 0.00000 -0.03756 -0.03750 -0.92470 D12 1.56642 -0.00063 0.00000 -0.02401 -0.02386 1.54257 D13 2.26738 -0.00123 0.00000 -0.02743 -0.02758 2.23980 D14 -1.56219 -0.00081 0.00000 -0.01388 -0.01393 -1.57612 D15 2.91616 0.00020 0.00000 0.05700 0.05711 2.97328 D16 -1.27316 0.00022 0.00000 0.05714 0.05716 -1.21600 D17 0.81956 -0.00036 0.00000 0.04942 0.04951 0.86907 D18 -0.23751 0.00034 0.00000 0.04715 0.04711 -0.19039 D19 1.85635 0.00036 0.00000 0.04729 0.04716 1.90351 D20 -2.33411 -0.00022 0.00000 0.03957 0.03952 -2.29460 Item Value Threshold Converged? Maximum Force 0.008035 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.310780 0.001800 NO RMS Displacement 0.079795 0.001200 NO Predicted change in Energy=-5.253280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973114 0.673458 -0.111539 2 6 0 1.011164 0.662109 0.307217 3 1 0 -1.782177 1.229006 0.353300 4 1 0 0.828161 0.649917 1.374287 5 7 0 0.162797 1.323152 -0.584650 6 1 0 0.229270 2.284813 -0.861815 7 6 0 -1.271391 -0.730084 -0.514668 8 1 0 -0.504930 -1.159943 -1.175494 9 1 0 -1.345283 -1.382951 0.365817 10 1 0 -2.230799 -0.780813 -1.049221 11 6 0 2.221428 -0.025076 -0.212832 12 1 0 2.232802 -0.103587 -1.308611 13 1 0 3.129837 0.520666 0.082292 14 1 0 2.302916 -1.045446 0.185000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.028014 0.000000 3 H 1.085952 2.850657 0.000000 4 H 2.335128 1.082717 2.862101 0.000000 5 N 1.391484 1.397187 2.161374 2.175635 0.000000 6 H 2.145952 2.147362 2.576268 2.834027 1.003012 7 C 1.490440 2.797097 2.202794 3.143354 2.505507 8 H 2.170843 2.795863 3.110570 3.399134 2.638317 9 H 2.143640 3.120664 2.648273 3.142200 3.240476 10 H 2.139140 3.798982 2.491525 4.156634 3.220527 11 C 3.271591 1.485737 4.233448 2.217150 2.488760 12 H 3.509227 2.165547 4.545086 3.120693 2.616223 13 H 4.110367 2.135269 4.970218 2.642663 3.145174 14 H 3.711461 2.144599 4.678616 2.542353 3.283706 6 7 8 9 10 6 H 0.000000 7 C 3.385572 0.000000 8 H 3.536071 1.099515 0.000000 9 H 4.175978 1.098612 1.769623 0.000000 10 H 3.935114 1.099447 1.771527 1.774553 0.000000 11 C 3.118567 3.576021 3.106071 3.860063 4.592712 12 H 3.149321 3.647220 2.937480 4.152490 4.522129 13 H 3.523754 4.614276 4.197381 4.871432 5.631215 14 H 4.060352 3.655771 3.122188 3.668237 4.706156 11 12 13 14 11 C 0.000000 12 H 1.098648 0.000000 13 H 1.100063 1.768891 0.000000 14 H 1.098210 1.767170 1.773994 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 6 0 -1.160897 0.493972 0.191937 2 6 0 0.837798 0.276652 0.458079 3 1 0 -1.862269 1.163268 0.681234 4 1 0 0.743627 0.343130 1.534642 5 7 0 -0.003263 0.982024 -0.406326 6 1 0 0.145913 1.913285 -0.747694 7 6 0 -1.644875 -0.885522 -0.098191 8 1 0 -0.988044 -1.435801 -0.787174 9 1 0 -1.717269 -1.477139 0.824684 10 1 0 -2.644987 -0.854097 -0.553791 11 6 0 1.917397 -0.572412 -0.108464 12 1 0 1.829179 -0.710629 -1.194807 13 1 0 2.901880 -0.119867 0.081630 14 1 0 1.918273 -1.572452 0.345393 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0407588 3.5111841 2.8775818 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 117.3824703331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004871 -0.002546 0.002092 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.854913299102E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0046 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 6 0.002052888 0.002873182 -0.001656414 2 6 0.000728379 0.000241149 -0.000330061 3 1 -0.000060920 -0.000722893 -0.000054042 4 1 0.000774797 -0.001715828 0.000465738 5 7 -0.004210834 -0.001179042 -0.000812665 6 1 -0.000053997 0.000057883 -0.000218454 7 6 0.000041637 0.000538579 0.000889301 8 1 0.000094193 0.000549066 0.000433799 9 1 -0.000190580 -0.000456041 -0.000138016 10 1 0.000128948 -0.000174570 -0.000031806 11 6 0.000782070 0.000070089 0.001135317 12 1 -0.000530062 0.000361385 0.000217933 13 1 0.000447953 -0.000272167 0.000060903 14 1 -0.000004472 -0.000170792 0.000038467 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210834 RMS 0.001030526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003093494 RMS 0.000810614 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 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 --- -0.09026 -0.00030 0.00084 0.01186 0.01647 Eigenvalues --- 0.02547 0.04283 0.04479 0.04554 0.04572 Eigenvalues --- 0.04613 0.07785 0.08871 0.09189 0.10529 Eigenvalues --- 0.10562 0.11246 0.11572 0.12328 0.12826 Eigenvalues --- 0.13642 0.14823 0.16435 0.25348 0.25874 Eigenvalues --- 0.25912 0.26046 0.26085 0.26189 0.27541 Eigenvalues --- 0.27602 0.28071 0.36576 0.39352 0.45658 Eigenvalues --- 0.58964 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52384 0.45558 0.42936 0.36622 0.31570 A8 D11 R2 D13 A9 1 -0.16681 0.14254 -0.12402 0.11633 -0.07098 RFO step: Lambda0=1.872726846D-05 Lambda=-4.08396211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12663329 RMS(Int)= 0.02389633 Iteration 2 RMS(Cart)= 0.03016504 RMS(Int)= 0.00081595 Iteration 3 RMS(Cart)= 0.00086390 RMS(Int)= 0.00003882 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00003881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05215 -0.00035 0.00000 -0.00194 -0.00194 2.05022 R2 2.62952 -0.00309 0.00000 -0.01038 -0.01038 2.61915 R3 2.81652 -0.00076 0.00000 0.00261 0.00261 2.81913 R4 2.04604 0.00035 0.00000 0.00222 0.00222 2.04826 R5 2.64030 0.00305 0.00000 0.01132 0.01132 2.65162 R6 2.80764 0.00006 0.00000 0.00182 0.00182 2.80946 R7 1.89542 0.00011 0.00000 0.00055 0.00055 1.89597 R8 2.07778 -0.00041 0.00000 0.00007 0.00007 2.07785 R9 2.07608 0.00017 0.00000 0.00008 0.00008 2.07615 R10 2.07765 -0.00009 0.00000 -0.00304 -0.00304 2.07461 R11 2.07614 -0.00025 0.00000 -0.00011 -0.00011 2.07604 R12 2.07882 0.00025 0.00000 -0.00149 -0.00149 2.07733 R13 2.07532 0.00017 0.00000 0.00188 0.00188 2.07719 A1 2.11165 0.00081 0.00000 0.00856 0.00857 2.12021 A2 2.03580 -0.00025 0.00000 -0.00893 -0.00893 2.02687 A3 2.10725 -0.00050 0.00000 0.00086 0.00086 2.10811 A4 2.13153 0.00130 0.00000 0.02622 0.02622 2.15775 A5 2.06854 -0.00206 0.00000 -0.03074 -0.03075 2.03779 A6 2.08290 0.00077 0.00000 0.00458 0.00458 2.08748 A7 1.62856 0.00017 0.00000 -0.02623 -0.02621 1.60235 A8 2.20895 -0.00060 0.00000 0.01295 0.01295 2.22190 A9 2.20157 0.00049 0.00000 0.00975 0.00978 2.21135 A10 1.97275 -0.00101 0.00000 -0.01942 -0.01937 1.95338 A11 1.93511 0.00080 0.00000 0.01519 0.01516 1.95026 A12 1.92793 0.00034 0.00000 0.00894 0.00890 1.93683 A13 1.87155 -0.00002 0.00000 -0.00589 -0.00584 1.86571 A14 1.87344 0.00021 0.00000 0.00563 0.00566 1.87910 A15 1.87922 -0.00033 0.00000 -0.00460 -0.00472 1.87450 A16 1.97208 -0.00104 0.00000 -0.02098 -0.02098 1.95110 A17 1.92763 0.00079 0.00000 0.01630 0.01632 1.94395 A18 1.94269 0.00004 0.00000 0.00061 0.00054 1.94323 A19 1.86971 0.00016 0.00000 0.00671 0.00679 1.87650 A20 1.86936 0.00033 0.00000 0.00107 0.00099 1.87035 A21 1.87809 -0.00027 0.00000 -0.00328 -0.00332 1.87477 D1 2.04586 0.00058 0.00000 0.01491 0.01489 2.06075 D2 -0.41704 0.00018 0.00000 0.01904 0.01905 -0.39799 D3 -1.35842 0.00080 0.00000 0.01583 0.01582 -1.34259 D4 2.46187 0.00040 0.00000 0.01996 0.01999 2.48185 D5 2.91301 0.00029 0.00000 -0.17329 -0.17328 2.73973 D6 -1.26813 0.00014 0.00000 -0.18342 -0.18349 -1.45162 D7 0.81366 0.00046 0.00000 -0.17364 -0.17358 0.64008 D8 0.02312 -0.00007 0.00000 -0.17664 -0.17663 -0.15351 D9 2.12517 -0.00022 0.00000 -0.18677 -0.18684 1.93833 D10 -2.07623 0.00010 0.00000 -0.17699 -0.17693 -2.25316 D11 -0.92470 0.00086 0.00000 0.00549 0.00551 -0.91918 D12 1.54257 0.00062 0.00000 0.00338 0.00342 1.54598 D13 2.23980 0.00054 0.00000 0.00288 0.00284 2.24264 D14 -1.57612 0.00030 0.00000 0.00076 0.00074 -1.57538 D15 2.97328 -0.00019 0.00000 0.25240 0.25248 -3.05743 D16 -1.21600 -0.00013 0.00000 0.25831 0.25828 -0.95773 D17 0.86907 0.00009 0.00000 0.26533 0.26533 1.13440 D18 -0.19039 0.00016 0.00000 0.25565 0.25569 0.06530 D19 1.90351 0.00022 0.00000 0.26156 0.26149 2.16500 D20 -2.29460 0.00044 0.00000 0.26858 0.26854 -2.02605 Item Value Threshold Converged? Maximum Force 0.003093 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.422856 0.001800 NO RMS Displacement 0.147097 0.001200 NO Predicted change in Energy=-3.057024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967344 0.689495 -0.142090 2 6 0 0.989907 0.683711 0.284201 3 1 0 -1.787672 1.246213 0.298586 4 1 0 0.813363 0.684036 1.353620 5 7 0 0.156084 1.329569 -0.641282 6 1 0 0.226781 2.281693 -0.949631 7 6 0 -1.247910 -0.735922 -0.481207 8 1 0 -0.568482 -1.114331 -1.258507 9 1 0 -1.131460 -1.392496 0.391941 10 1 0 -2.275228 -0.857517 -0.848736 11 6 0 2.204233 -0.028678 -0.193500 12 1 0 2.349521 0.093524 -1.275563 13 1 0 3.109863 0.343727 0.306058 14 1 0 2.139025 -1.107805 0.005194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.003145 0.000000 3 H 1.084928 2.834001 0.000000 4 H 2.325531 1.083893 2.862607 0.000000 5 N 1.385994 1.403179 2.160669 2.197353 0.000000 6 H 2.147825 2.158297 2.586172 2.863835 1.003303 7 C 1.491821 2.758448 2.197335 3.103500 2.502614 8 H 2.158533 2.835750 3.079470 3.459310 2.622710 9 H 2.155646 2.970260 2.720683 3.003190 3.183545 10 H 2.145497 3.784183 2.445351 4.094649 3.276838 11 C 3.252278 1.486702 4.219336 2.199104 2.498050 12 H 3.555494 2.151682 4.574167 3.101788 2.596399 13 H 4.116311 2.147157 4.979999 2.546981 3.254865 14 H 3.591867 2.146590 4.587639 2.605058 3.207924 6 7 8 9 10 6 H 0.000000 7 C 3.391184 0.000000 8 H 3.501546 1.099551 0.000000 9 H 4.140567 1.098653 1.765871 0.000000 10 H 4.015578 1.097836 1.773936 1.770222 0.000000 11 C 3.133666 3.535571 3.162408 3.650971 4.602377 12 H 3.065998 3.776307 3.158156 4.135947 4.740777 13 H 3.693864 4.558028 4.254882 4.583740 5.636998 14 H 4.007127 3.441833 2.987905 3.305555 4.503052 11 12 13 14 11 C 0.000000 12 H 1.098591 0.000000 13 H 1.099277 1.772638 0.000000 14 H 1.099203 1.768570 1.772002 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 6 0 -1.155188 0.489725 0.195697 2 6 0 0.818749 0.273516 0.459164 3 1 0 -1.871643 1.131838 0.697146 4 1 0 0.732656 0.293580 1.539447 5 7 0 -0.014937 1.004769 -0.400572 6 1 0 0.131620 1.943534 -0.722844 7 6 0 -1.614190 -0.897425 -0.105404 8 1 0 -1.046156 -1.347325 -0.932411 9 1 0 -1.496742 -1.562124 0.761441 10 1 0 -2.675569 -0.907947 -0.385775 11 6 0 1.905791 -0.565812 -0.110176 12 1 0 1.973009 -0.460705 -1.201660 13 1 0 2.884468 -0.292746 0.309391 14 1 0 1.741948 -1.631508 0.103588 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9157964 3.5835916 2.9120160 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 117.5756539231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.017434 0.000146 -0.002643 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.856081276386E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0046 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 6 -0.003315410 -0.001778936 0.000971247 2 6 0.001383220 0.002300060 0.000347076 3 1 -0.000121220 0.000247883 0.000875908 4 1 -0.000985164 0.001277776 -0.000290413 5 7 0.004167721 -0.001341245 0.000479305 6 1 -0.000196793 -0.000204946 0.000900979 7 6 0.000268755 -0.000176313 -0.001141710 8 1 -0.000069287 -0.000625151 -0.000141054 9 1 -0.000325755 0.000487970 0.000302568 10 1 -0.000057722 0.000130528 -0.000319591 11 6 -0.000904974 -0.000106861 -0.001930496 12 1 0.001008448 -0.000490438 -0.000348129 13 1 -0.000634554 0.000183058 0.000261713 14 1 -0.000217265 0.000096616 0.000032597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167721 RMS 0.001145641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003923445 RMS 0.001029546 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 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 --- -0.09024 -0.00038 0.00117 0.01186 0.01654 Eigenvalues --- 0.02553 0.04295 0.04480 0.04555 0.04572 Eigenvalues --- 0.04614 0.07824 0.08891 0.09198 0.10530 Eigenvalues --- 0.10564 0.11263 0.11606 0.12335 0.12828 Eigenvalues --- 0.13653 0.14823 0.16435 0.25349 0.25876 Eigenvalues --- 0.25914 0.26046 0.26085 0.26189 0.27543 Eigenvalues --- 0.27603 0.28074 0.36614 0.39355 0.45707 Eigenvalues --- 0.58970 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52348 0.45550 0.42854 0.36727 0.31645 A8 D11 R2 D13 A9 1 -0.16536 0.14364 -0.12427 0.11669 -0.07134 RFO step: Lambda0=2.517633069D-06 Lambda=-7.91586554D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09548679 RMS(Int)= 0.04797140 Iteration 2 RMS(Cart)= 0.06224012 RMS(Int)= 0.00364997 Iteration 3 RMS(Cart)= 0.00378034 RMS(Int)= 0.00010282 Iteration 4 RMS(Cart)= 0.00000991 RMS(Int)= 0.00010248 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05022 0.00057 0.00000 0.00164 0.00164 2.05185 R2 2.61915 0.00392 0.00000 0.01268 0.01268 2.63183 R3 2.81913 0.00050 0.00000 -0.00014 -0.00014 2.81900 R4 2.04826 -0.00013 0.00000 -0.00293 -0.00293 2.04533 R5 2.65162 -0.00298 0.00000 -0.01392 -0.01392 2.63770 R6 2.80946 0.00018 0.00000 -0.00458 -0.00458 2.80488 R7 1.89597 -0.00049 0.00000 -0.00225 -0.00225 1.89372 R8 2.07785 0.00027 0.00000 0.00028 0.00028 2.07813 R9 2.07615 -0.00009 0.00000 -0.00114 -0.00114 2.07501 R10 2.07461 0.00015 0.00000 0.00170 0.00170 2.07631 R11 2.07604 0.00042 0.00000 0.00083 0.00083 2.07686 R12 2.07733 -0.00034 0.00000 -0.00180 -0.00180 2.07554 R13 2.07719 -0.00008 0.00000 0.00166 0.00166 2.07885 A1 2.12021 -0.00014 0.00000 -0.01496 -0.01497 2.10525 A2 2.02687 -0.00005 0.00000 0.01276 0.01272 2.03959 A3 2.10811 0.00012 0.00000 -0.00074 -0.00076 2.10735 A4 2.15775 -0.00137 0.00000 -0.03244 -0.03244 2.12531 A5 2.03779 0.00181 0.00000 0.03862 0.03862 2.07642 A6 2.08748 -0.00044 0.00000 -0.00622 -0.00622 2.08126 A7 1.60235 0.00300 0.00000 0.02842 0.02804 1.63038 A8 2.22190 -0.00096 0.00000 0.00061 0.00018 2.22208 A9 2.21135 -0.00203 0.00000 0.00338 0.00301 2.21435 A10 1.95338 0.00108 0.00000 0.01660 0.01662 1.97000 A11 1.95026 -0.00082 0.00000 -0.01076 -0.01077 1.93949 A12 1.93683 -0.00026 0.00000 -0.00421 -0.00422 1.93261 A13 1.86571 0.00009 0.00000 0.00234 0.00237 1.86809 A14 1.87910 -0.00033 0.00000 -0.00803 -0.00802 1.87108 A15 1.87450 0.00024 0.00000 0.00389 0.00385 1.87835 A16 1.95110 0.00192 0.00000 0.02009 0.02010 1.97120 A17 1.94395 -0.00118 0.00000 -0.00781 -0.00784 1.93612 A18 1.94323 -0.00048 0.00000 -0.00766 -0.00767 1.93556 A19 1.87650 -0.00023 0.00000 0.00055 0.00055 1.87705 A20 1.87035 -0.00042 0.00000 -0.00782 -0.00778 1.86256 A21 1.87477 0.00038 0.00000 0.00229 0.00224 1.87701 D1 2.06075 -0.00071 0.00000 -0.00002 -0.00003 2.06071 D2 -0.39799 -0.00025 0.00000 -0.04144 -0.04155 -0.43954 D3 -1.34259 -0.00100 0.00000 -0.01161 -0.01151 -1.35410 D4 2.48185 -0.00053 0.00000 -0.05304 -0.05302 2.42883 D5 2.73973 0.00006 0.00000 0.09922 0.09919 2.83891 D6 -1.45162 0.00035 0.00000 0.10623 0.10616 -1.34546 D7 0.64008 -0.00007 0.00000 0.10108 0.10106 0.74114 D8 -0.15351 0.00035 0.00000 0.11410 0.11415 -0.03936 D9 1.93833 0.00064 0.00000 0.12111 0.12112 2.05946 D10 -2.25316 0.00021 0.00000 0.11597 0.11603 -2.13713 D11 -0.91918 -0.00054 0.00000 -0.02522 -0.02529 -0.94448 D12 1.54598 -0.00037 0.00000 0.01401 0.01414 1.56012 D13 2.24264 -0.00078 0.00000 -0.02329 -0.02342 2.21922 D14 -1.57538 -0.00062 0.00000 0.01594 0.01601 -1.55937 D15 -3.05743 0.00007 0.00000 0.33922 0.33923 -2.71820 D16 -0.95773 0.00028 0.00000 0.34832 0.34831 -0.60941 D17 1.13440 -0.00037 0.00000 0.34077 0.34083 1.47523 D18 0.06530 0.00026 0.00000 0.33665 0.33661 0.40191 D19 2.16500 0.00047 0.00000 0.34574 0.34570 2.51070 D20 -2.02605 -0.00017 0.00000 0.33820 0.33821 -1.68784 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.559818 0.001800 NO RMS Displacement 0.147957 0.001200 NO Predicted change in Energy=-7.040327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975683 0.670386 -0.124644 2 6 0 1.014606 0.713958 0.270702 3 1 0 -1.790725 1.248107 0.300674 4 1 0 0.847777 0.782398 1.337920 5 7 0 0.147107 1.306615 -0.648262 6 1 0 0.202553 2.238326 -1.013058 7 6 0 -1.255046 -0.761624 -0.435476 8 1 0 -0.519335 -1.200786 -1.124828 9 1 0 -1.246688 -1.373412 0.476312 10 1 0 -2.243824 -0.872720 -0.901515 11 6 0 2.213914 -0.006678 -0.224707 12 1 0 2.527367 0.320885 -1.225863 13 1 0 3.066178 0.137709 0.452877 14 1 0 2.022481 -1.087942 -0.291049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.029642 0.000000 3 H 1.085795 2.855888 0.000000 4 H 2.340223 1.082344 2.873057 0.000000 5 N 1.392703 1.395813 2.158493 2.170406 0.000000 6 H 2.153127 2.152015 2.584489 2.839566 1.002115 7 C 1.491749 2.797741 2.206330 3.154489 2.507773 8 H 2.170232 2.822539 3.105731 3.444872 2.637863 9 H 2.147488 3.084289 2.683131 3.126766 3.223333 10 H 2.143102 3.809069 2.479610 4.160827 3.245025 11 C 3.262201 1.484280 4.229378 2.220534 2.485122 12 H 3.688657 2.163945 4.672897 3.099515 2.640251 13 H 4.117513 2.138738 4.984542 2.473909 3.331641 14 H 3.479712 2.139678 4.510853 2.744383 3.062440 6 7 8 9 10 6 H 0.000000 7 C 3.384952 0.000000 8 H 3.515837 1.099700 0.000000 9 H 4.166914 1.098049 1.767057 0.000000 10 H 3.959269 1.098734 1.769565 1.772958 0.000000 11 C 3.115624 3.556410 3.115568 3.786179 4.591244 12 H 3.021030 4.012877 3.407064 4.473425 4.928910 13 H 3.842122 4.502327 4.139641 4.569994 5.572384 14 H 3.859727 3.296896 2.677452 3.370133 4.315130 11 12 13 14 11 C 0.000000 12 H 1.099028 0.000000 13 H 1.098327 1.772580 0.000000 14 H 1.100082 1.764534 1.773401 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 6 0 -1.159966 0.494711 0.192066 2 6 0 0.841164 0.286474 0.459581 3 1 0 -1.867296 1.168285 0.666337 4 1 0 0.752567 0.370667 1.535002 5 7 0 -0.001858 0.987292 -0.404399 6 1 0 0.146732 1.906257 -0.775422 7 6 0 -1.636071 -0.889561 -0.095041 8 1 0 -1.006711 -1.414569 -0.828262 9 1 0 -1.646495 -1.501519 0.816611 10 1 0 -2.658636 -0.873677 -0.496692 11 6 0 1.906534 -0.576798 -0.108605 12 1 0 2.194203 -0.286808 -1.128906 13 1 0 2.811598 -0.543443 0.512739 14 1 0 1.577078 -1.625195 -0.158620 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9677410 3.5388870 2.8891211 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 117.4409646399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.001325 0.004378 0.005960 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) = 0.853633121053E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0046 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 6 0.002569724 0.003888425 -0.003281404 2 6 0.000549629 0.001363619 -0.000571870 3 1 -0.000107319 -0.001172755 0.000297129 4 1 0.000743099 -0.002398895 0.000765974 5 7 -0.005370723 -0.003118658 -0.000403273 6 1 -0.000166126 -0.000117579 0.000035196 7 6 0.000946433 0.001051202 0.000831726 8 1 0.000091989 0.000675594 0.000357847 9 1 -0.000328150 -0.000275807 0.000342342 10 1 -0.000032595 0.000256093 0.000019362 11 6 0.001387775 0.000113669 0.001276399 12 1 -0.000667076 0.000404581 0.000219342 13 1 0.000450826 -0.000440111 -0.000061497 14 1 -0.000067486 -0.000229379 0.000172728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005370723 RMS 0.001467832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005090735 RMS 0.001105897 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 --- -0.08996 0.00008 0.00099 0.01186 0.01643 Eigenvalues --- 0.02546 0.04300 0.04479 0.04555 0.04572 Eigenvalues --- 0.04613 0.07852 0.08919 0.09182 0.10531 Eigenvalues --- 0.10563 0.11263 0.11618 0.12333 0.12826 Eigenvalues --- 0.13643 0.14825 0.16436 0.25348 0.25877 Eigenvalues --- 0.25915 0.26048 0.26085 0.26189 0.27544 Eigenvalues --- 0.27603 0.28073 0.36631 0.39358 0.45771 Eigenvalues --- 0.58969 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.51730 0.45785 0.43207 0.36682 0.31670 A8 D11 R2 D13 A9 1 -0.17382 0.14036 -0.12356 0.11458 -0.07678 RFO step: Lambda0=5.361101869D-05 Lambda=-4.59020697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05656344 RMS(Int)= 0.00210974 Iteration 2 RMS(Cart)= 0.00220577 RMS(Int)= 0.00007440 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00007437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05185 -0.00043 0.00000 -0.00081 -0.00081 2.05105 R2 2.63183 -0.00509 0.00000 -0.00925 -0.00925 2.62257 R3 2.81900 -0.00209 0.00000 -0.00147 -0.00147 2.81753 R4 2.04533 0.00049 0.00000 0.00234 0.00234 2.04767 R5 2.63770 0.00318 0.00000 0.01013 0.01013 2.64784 R6 2.80488 0.00043 0.00000 0.00338 0.00338 2.80826 R7 1.89372 -0.00013 0.00000 0.00204 0.00204 1.89576 R8 2.07813 -0.00043 0.00000 -0.00186 -0.00186 2.07628 R9 2.07501 0.00044 0.00000 0.00096 0.00096 2.07597 R10 2.07631 0.00000 0.00000 0.00104 0.00104 2.07735 R11 2.07686 -0.00027 0.00000 -0.00022 -0.00022 2.07665 R12 2.07554 0.00025 0.00000 -0.00096 -0.00096 2.07458 R13 2.07885 0.00023 0.00000 0.00114 0.00114 2.07999 A1 2.10525 0.00129 0.00000 0.01359 0.01359 2.11884 A2 2.03959 -0.00059 0.00000 -0.01217 -0.01218 2.02741 A3 2.10735 -0.00059 0.00000 -0.00057 -0.00057 2.10678 A4 2.12531 0.00177 0.00000 0.02409 0.02405 2.14936 A5 2.07642 -0.00237 0.00000 -0.02428 -0.02432 2.05210 A6 2.08126 0.00061 0.00000 0.00049 0.00045 2.08171 A7 1.63038 0.00075 0.00000 -0.01671 -0.01693 1.61345 A8 2.22208 -0.00121 0.00000 -0.00129 -0.00155 2.22053 A9 2.21435 0.00030 0.00000 -0.00489 -0.00509 2.20926 A10 1.97000 -0.00085 0.00000 -0.00417 -0.00417 1.96582 A11 1.93949 0.00038 0.00000 0.00345 0.00346 1.94295 A12 1.93261 -0.00028 0.00000 -0.00302 -0.00303 1.92959 A13 1.86809 0.00032 0.00000 0.00384 0.00384 1.87193 A14 1.87108 0.00050 0.00000 0.00245 0.00244 1.87352 A15 1.87835 -0.00003 0.00000 -0.00234 -0.00233 1.87601 A16 1.97120 -0.00124 0.00000 -0.01501 -0.01500 1.95620 A17 1.93612 0.00105 0.00000 0.01127 0.01129 1.94740 A18 1.93556 -0.00010 0.00000 -0.00034 -0.00036 1.93520 A19 1.87705 0.00018 0.00000 0.00438 0.00442 1.88147 A20 1.86256 0.00048 0.00000 0.00358 0.00355 1.86611 A21 1.87701 -0.00035 0.00000 -0.00365 -0.00366 1.87335 D1 2.06071 0.00043 0.00000 -0.01596 -0.01595 2.04476 D2 -0.43954 0.00027 0.00000 0.01635 0.01631 -0.42322 D3 -1.35410 0.00079 0.00000 -0.01418 -0.01414 -1.36824 D4 2.42883 0.00063 0.00000 0.01813 0.01813 2.44696 D5 2.83891 0.00039 0.00000 0.10802 0.10801 2.94693 D6 -1.34546 0.00049 0.00000 0.11253 0.11252 -1.23294 D7 0.74114 0.00052 0.00000 0.10987 0.10985 0.85099 D8 -0.03936 -0.00025 0.00000 0.10247 0.10248 0.06313 D9 2.05946 -0.00015 0.00000 0.10699 0.10700 2.16645 D10 -2.13713 -0.00011 0.00000 0.10432 0.10433 -2.03281 D11 -0.94448 0.00147 0.00000 0.02956 0.02962 -0.91486 D12 1.56012 0.00078 0.00000 -0.00047 -0.00028 1.55984 D13 2.21922 0.00111 0.00000 0.01442 0.01422 2.23344 D14 -1.55937 0.00042 0.00000 -0.01561 -0.01567 -1.57505 D15 -2.71820 -0.00034 0.00000 0.06993 0.07004 -2.64816 D16 -0.60941 -0.00021 0.00000 0.07323 0.07330 -0.53612 D17 1.47523 -0.00003 0.00000 0.07580 0.07588 1.55111 D18 0.40191 0.00006 0.00000 0.08525 0.08519 0.48710 D19 2.51070 0.00018 0.00000 0.08855 0.08844 2.59914 D20 -1.68784 0.00036 0.00000 0.09112 0.09103 -1.59682 Item Value Threshold Converged? Maximum Force 0.005091 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.171692 0.001800 NO RMS Displacement 0.056515 0.001200 NO Predicted change in Energy=-2.287814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967962 0.670257 -0.120908 2 6 0 1.010044 0.719030 0.253595 3 1 0 -1.779276 1.237594 0.323972 4 1 0 0.855550 0.769649 1.324910 5 7 0 0.136977 1.301394 -0.674789 6 1 0 0.184485 2.236365 -1.035307 7 6 0 -1.251889 -0.763857 -0.413651 8 1 0 -0.474454 -1.230737 -1.033972 9 1 0 -1.328490 -1.352657 0.510620 10 1 0 -2.205448 -0.866727 -0.950837 11 6 0 2.215668 0.000200 -0.234409 12 1 0 2.566965 0.390654 -1.199679 13 1 0 3.046240 0.073772 0.479695 14 1 0 2.002272 -1.069718 -0.380157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.013738 0.000000 3 H 1.085367 2.837987 0.000000 4 H 2.329263 1.083580 2.857125 0.000000 5 N 1.387807 1.401174 2.161856 2.190410 0.000000 6 H 2.148709 2.155254 2.588733 2.858707 1.003195 7 C 1.490971 2.785770 2.197278 3.132976 2.502479 8 H 2.165875 2.768240 3.104712 3.366717 2.629552 9 H 2.149648 3.134755 2.635801 3.152345 3.255268 10 H 2.140671 3.782152 2.496984 4.150477 3.203733 11 C 3.255359 1.486067 4.219303 2.207589 2.491585 12 H 3.706432 2.154957 4.682802 3.073455 2.647603 13 H 4.102480 2.147924 4.966321 2.449032 3.362098 14 H 3.452103 2.141443 4.485487 2.757807 3.031222 6 7 8 9 10 6 H 0.000000 7 C 3.383926 0.000000 8 H 3.529163 1.098718 0.000000 9 H 4.190472 1.098559 1.769183 0.000000 10 H 3.917664 1.099284 1.770807 1.772298 0.000000 11 C 3.125312 3.555258 3.064516 3.866050 4.561918 12 H 3.018258 4.066249 3.450593 4.597698 4.941544 13 H 3.893800 4.469184 4.048236 4.601512 5.523693 14 H 3.829328 3.268675 2.566626 3.459409 4.251093 11 12 13 14 11 C 0.000000 12 H 1.098914 0.000000 13 H 1.097819 1.774941 0.000000 14 H 1.100684 1.767253 1.771097 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 6 0 -1.152425 0.490895 0.198828 2 6 0 0.833291 0.281455 0.459992 3 1 0 -1.859575 1.144856 0.699124 4 1 0 0.745377 0.325220 1.539113 5 7 0 -0.008320 0.991243 -0.406715 6 1 0 0.137661 1.921245 -0.753394 7 6 0 -1.631687 -0.888632 -0.101516 8 1 0 -0.954949 -1.434466 -0.773283 9 1 0 -1.731669 -1.485267 0.815469 10 1 0 -2.618568 -0.857757 -0.584774 11 6 0 1.909373 -0.571302 -0.108554 12 1 0 2.253993 -0.204938 -1.085604 13 1 0 2.780419 -0.620038 0.557863 14 1 0 1.554242 -1.602053 -0.260013 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9739693 3.5476865 2.8990088 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 117.5086331722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006500 0.002331 -0.000192 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) = 0.851890156821E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0046 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 6 -0.001411197 -0.000016171 -0.000064605 2 6 0.000732052 0.001146646 -0.000091152 3 1 -0.000107240 0.000075799 0.000333781 4 1 -0.000536401 0.000191307 -0.000239351 5 7 0.001817214 -0.001185888 0.000035603 6 1 -0.000159647 -0.000067455 0.000820242 7 6 -0.000023815 -0.000063840 0.000005009 8 1 -0.000002184 -0.000201153 -0.000109591 9 1 0.000016875 0.000240105 0.000071113 10 1 0.000042778 -0.000054980 -0.000140267 11 6 -0.000506702 -0.000099075 -0.000531019 12 1 0.000239098 -0.000160947 -0.000097557 13 1 -0.000219050 0.000182011 0.000033171 14 1 0.000118221 0.000013642 -0.000025377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817214 RMS 0.000503812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486175 RMS 0.000406783 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 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 --- -0.08989 0.00008 0.00051 0.01185 0.01643 Eigenvalues --- 0.02539 0.04297 0.04479 0.04555 0.04572 Eigenvalues --- 0.04614 0.07907 0.08932 0.09192 0.10531 Eigenvalues --- 0.10563 0.11272 0.11656 0.12335 0.12829 Eigenvalues --- 0.13649 0.14826 0.16437 0.25349 0.25877 Eigenvalues --- 0.25917 0.26048 0.26086 0.26189 0.27545 Eigenvalues --- 0.27603 0.28077 0.36663 0.39358 0.45830 Eigenvalues --- 0.58978 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52096 0.45740 0.43031 0.36702 0.31662 A8 D11 R2 D13 A9 1 -0.16615 0.14357 -0.12454 0.11648 -0.07203 RFO step: Lambda0=4.366779537D-06 Lambda=-1.77348150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10165761 RMS(Int)= 0.00980664 Iteration 2 RMS(Cart)= 0.01094858 RMS(Int)= 0.00011710 Iteration 3 RMS(Cart)= 0.00012458 RMS(Int)= 0.00005165 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05105 0.00026 0.00000 0.00087 0.00087 2.05192 R2 2.62257 0.00123 0.00000 0.00843 0.00843 2.63101 R3 2.81753 0.00010 0.00000 -0.00249 -0.00249 2.81504 R4 2.04767 -0.00015 0.00000 -0.00302 -0.00302 2.04465 R5 2.64784 -0.00127 0.00000 -0.00171 -0.00171 2.64613 R6 2.80826 -0.00006 0.00000 -0.00394 -0.00394 2.80432 R7 1.89576 -0.00037 0.00000 0.00186 0.00186 1.89762 R8 2.07628 0.00015 0.00000 0.00026 0.00026 2.07653 R9 2.07597 -0.00007 0.00000 -0.00066 -0.00066 2.07532 R10 2.07735 0.00004 0.00000 0.00201 0.00201 2.07936 R11 2.07665 0.00010 0.00000 0.00122 0.00122 2.07786 R12 2.07458 -0.00013 0.00000 -0.00037 -0.00037 2.07421 R13 2.07999 -0.00003 0.00000 -0.00042 -0.00042 2.07957 A1 2.11884 0.00000 0.00000 -0.00404 -0.00404 2.11479 A2 2.02741 -0.00004 0.00000 0.00441 0.00441 2.03182 A3 2.10678 0.00006 0.00000 0.00041 0.00041 2.10718 A4 2.14936 -0.00048 0.00000 -0.01511 -0.01512 2.13424 A5 2.05210 0.00072 0.00000 0.02238 0.02236 2.07447 A6 2.08171 -0.00023 0.00000 -0.00722 -0.00723 2.07448 A7 1.61345 0.00149 0.00000 0.01711 0.01693 1.63038 A8 2.22053 -0.00078 0.00000 -0.02181 -0.02199 2.19854 A9 2.20926 -0.00087 0.00000 -0.01996 -0.02016 2.18910 A10 1.96582 0.00030 0.00000 0.01052 0.01054 1.97636 A11 1.94295 -0.00040 0.00000 -0.00899 -0.00899 1.93396 A12 1.92959 0.00010 0.00000 -0.00268 -0.00269 1.92690 A13 1.87193 0.00006 0.00000 0.00344 0.00346 1.87539 A14 1.87352 -0.00018 0.00000 -0.00711 -0.00710 1.86642 A15 1.87601 0.00012 0.00000 0.00485 0.00483 1.88085 A16 1.95620 0.00046 0.00000 0.00376 0.00376 1.95995 A17 1.94740 -0.00049 0.00000 -0.00464 -0.00463 1.94277 A18 1.93520 0.00018 0.00000 0.00451 0.00451 1.93970 A19 1.88147 -0.00004 0.00000 -0.00155 -0.00155 1.87992 A20 1.86611 -0.00020 0.00000 -0.00356 -0.00357 1.86255 A21 1.87335 0.00008 0.00000 0.00129 0.00130 1.87464 D1 2.04476 -0.00025 0.00000 -0.00636 -0.00631 2.03845 D2 -0.42322 0.00006 0.00000 0.02645 0.02641 -0.39681 D3 -1.36824 -0.00015 0.00000 -0.00225 -0.00221 -1.37045 D4 2.44696 0.00016 0.00000 0.03057 0.03052 2.47747 D5 2.94693 0.00011 0.00000 0.21040 0.21041 -3.12585 D6 -1.23294 0.00010 0.00000 0.21578 0.21577 -1.01717 D7 0.85099 0.00006 0.00000 0.21425 0.21427 1.06526 D8 0.06313 0.00001 0.00000 0.20773 0.20773 0.27085 D9 2.16645 0.00001 0.00000 0.21310 0.21308 2.37954 D10 -2.03281 -0.00003 0.00000 0.21158 0.21158 -1.82122 D11 -0.91486 0.00012 0.00000 0.01358 0.01348 -0.90137 D12 1.55984 -0.00014 0.00000 -0.02017 -0.02020 1.53964 D13 2.23344 -0.00001 0.00000 0.00382 0.00385 2.23729 D14 -1.57505 -0.00027 0.00000 -0.02993 -0.02983 -1.60488 D15 -2.64816 0.00000 0.00000 0.09490 0.09486 -2.55329 D16 -0.53612 -0.00008 0.00000 0.09226 0.09222 -0.44390 D17 1.55111 -0.00018 0.00000 0.09384 0.09379 1.64491 D18 0.48710 0.00011 0.00000 0.10398 0.10403 0.59113 D19 2.59914 0.00004 0.00000 0.10134 0.10138 2.70052 D20 -1.59682 -0.00006 0.00000 0.10292 0.10296 -1.49386 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.409874 0.001800 NO RMS Displacement 0.106482 0.001200 NO Predicted change in Energy=-1.165327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973539 0.658637 -0.103679 2 6 0 1.028259 0.721067 0.243099 3 1 0 -1.776199 1.235030 0.346353 4 1 0 0.875230 0.780209 1.312569 5 7 0 0.131875 1.285026 -0.672983 6 1 0 0.164404 2.229231 -1.013266 7 6 0 -1.263634 -0.775516 -0.383190 8 1 0 -0.411783 -1.312390 -0.823187 9 1 0 -1.545386 -1.303239 0.537783 10 1 0 -2.100544 -0.866593 -1.091745 11 6 0 2.227857 0.014610 -0.270797 12 1 0 2.615880 0.468706 -1.193977 13 1 0 3.039039 0.016150 0.468635 14 1 0 1.999221 -1.035707 -0.506530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.032572 0.000000 3 H 1.085827 2.853034 0.000000 4 H 2.332056 1.081980 2.858410 0.000000 5 N 1.392269 1.400271 2.163860 2.179411 0.000000 6 H 2.142202 2.144587 2.569618 2.830979 1.004178 7 C 1.489656 2.807984 2.199375 3.141754 2.505446 8 H 2.172143 2.710282 3.117498 3.255276 2.657949 9 H 2.141831 3.287598 2.555920 3.286401 3.313349 10 H 2.138397 3.753916 2.567127 4.165083 3.128662 11 C 3.269807 1.483984 4.231166 2.218736 2.483718 12 H 3.756162 2.156250 4.717014 3.067519 2.666101 13 H 4.103792 2.142664 4.968614 2.445011 3.371192 14 H 3.445343 2.142654 4.487477 2.805357 2.983369 6 7 8 9 10 6 H 0.000000 7 C 3.385970 0.000000 8 H 3.593216 1.098854 0.000000 9 H 4.219891 1.098211 1.771265 0.000000 10 H 3.836701 1.100348 1.767137 1.776013 0.000000 11 C 3.116673 3.581542 3.005622 4.077731 4.492832 12 H 3.023547 4.154045 3.532213 4.843028 4.902870 13 H 3.918836 4.457054 3.916885 4.771008 5.443284 14 H 3.779306 3.275535 2.447399 3.704915 4.144774 11 12 13 14 11 C 0.000000 12 H 1.099558 0.000000 13 H 1.097623 1.774303 0.000000 14 H 1.100459 1.765251 1.771602 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 6 0 -1.158215 0.494612 0.192333 2 6 0 0.844859 0.279544 0.462126 3 1 0 -1.858338 1.165264 0.681286 4 1 0 0.740373 0.338109 1.537456 5 7 0 0.000430 0.976947 -0.410416 6 1 0 0.148276 1.914521 -0.738239 7 6 0 -1.650126 -0.881582 -0.096094 8 1 0 -0.895575 -1.519918 -0.576365 9 1 0 -1.967064 -1.384153 0.827507 10 1 0 -2.516937 -0.845137 -0.772907 11 6 0 1.918017 -0.572303 -0.107869 12 1 0 2.330107 -0.156973 -1.038842 13 1 0 2.748337 -0.694572 0.599517 14 1 0 1.540607 -1.577388 -0.349480 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0610726 3.5020195 2.8766107 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 117.3992628093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002806 0.004529 0.003152 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) = 0.852499917741E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0046 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 6 0.002267042 0.003065863 -0.002191040 2 6 0.000443598 0.001295386 -0.000680098 3 1 -0.000083593 -0.000358462 -0.000299552 4 1 0.000550347 -0.001595216 0.000587892 5 7 -0.003962282 -0.002231610 0.001420114 6 1 -0.000005382 -0.000131203 -0.000293479 7 6 0.000161820 0.000215548 0.000477877 8 1 -0.000088898 0.000287409 0.000020939 9 1 0.000068418 -0.000375054 -0.000101007 10 1 -0.000109615 -0.000017972 0.000195416 11 6 0.000921737 0.000146780 0.000718870 12 1 -0.000281626 0.000027995 0.000052273 13 1 0.000251656 -0.000177013 0.000003467 14 1 -0.000133221 -0.000152452 0.000088328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003962282 RMS 0.001092262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003802148 RMS 0.000723299 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 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 --- -0.09002 0.00030 0.00089 0.01189 0.01637 Eigenvalues --- 0.02533 0.04301 0.04479 0.04555 0.04572 Eigenvalues --- 0.04614 0.07914 0.08935 0.09198 0.10530 Eigenvalues --- 0.10563 0.11273 0.11659 0.12335 0.12830 Eigenvalues --- 0.13658 0.14826 0.16437 0.25349 0.25878 Eigenvalues --- 0.25918 0.26049 0.26086 0.26189 0.27545 Eigenvalues --- 0.27602 0.28077 0.36687 0.39355 0.45874 Eigenvalues --- 0.58991 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52780 0.45445 0.42726 0.36573 0.31527 A8 D11 R2 D13 A9 1 -0.16072 0.14507 -0.12431 0.11788 -0.06654 RFO step: Lambda0=4.581089153D-05 Lambda=-2.17598488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06221843 RMS(Int)= 0.00296334 Iteration 2 RMS(Cart)= 0.00308618 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05192 -0.00025 0.00000 -0.00025 -0.00025 2.05167 R2 2.63101 -0.00380 0.00000 -0.00533 -0.00533 2.62568 R3 2.81504 -0.00022 0.00000 0.00163 0.00163 2.81667 R4 2.04465 0.00042 0.00000 0.00201 0.00201 2.04666 R5 2.64613 0.00181 0.00000 0.00279 0.00279 2.64892 R6 2.80432 0.00039 0.00000 0.00227 0.00227 2.80659 R7 1.89762 -0.00002 0.00000 -0.00019 -0.00019 1.89743 R8 2.07653 -0.00022 0.00000 -0.00018 -0.00018 2.07635 R9 2.07532 0.00008 0.00000 0.00028 0.00028 2.07559 R10 2.07936 -0.00004 0.00000 -0.00106 -0.00106 2.07830 R11 2.07786 -0.00013 0.00000 -0.00072 -0.00072 2.07714 R12 2.07421 0.00019 0.00000 0.00040 0.00040 2.07461 R13 2.07957 0.00015 0.00000 0.00030 0.00030 2.07987 A1 2.11479 0.00039 0.00000 0.00386 0.00386 2.11866 A2 2.03182 -0.00022 0.00000 -0.00355 -0.00355 2.02827 A3 2.10718 -0.00014 0.00000 -0.00047 -0.00047 2.10672 A4 2.13424 0.00115 0.00000 0.01052 0.01051 2.14475 A5 2.07447 -0.00165 0.00000 -0.01436 -0.01436 2.06010 A6 2.07448 0.00050 0.00000 0.00384 0.00383 2.07831 A7 1.63038 0.00129 0.00000 -0.00981 -0.00980 1.62057 A8 2.19854 -0.00091 0.00000 0.00629 0.00629 2.20483 A9 2.18910 -0.00016 0.00000 0.00479 0.00480 2.19390 A10 1.97636 -0.00039 0.00000 -0.00575 -0.00575 1.97061 A11 1.93396 0.00058 0.00000 0.00554 0.00554 1.93950 A12 1.92690 0.00000 0.00000 0.00156 0.00155 1.92846 A13 1.87539 -0.00011 0.00000 -0.00210 -0.00209 1.87330 A14 1.86642 0.00013 0.00000 0.00374 0.00374 1.87016 A15 1.88085 -0.00022 0.00000 -0.00308 -0.00309 1.87776 A16 1.95995 -0.00035 0.00000 -0.00164 -0.00164 1.95831 A17 1.94277 0.00046 0.00000 0.00173 0.00173 1.94449 A18 1.93970 -0.00023 0.00000 -0.00206 -0.00207 1.93764 A19 1.87992 0.00006 0.00000 0.00101 0.00101 1.88094 A20 1.86255 0.00017 0.00000 0.00177 0.00177 1.86432 A21 1.87464 -0.00010 0.00000 -0.00070 -0.00070 1.87395 D1 2.03845 0.00038 0.00000 -0.00292 -0.00293 2.03553 D2 -0.39681 -0.00004 0.00000 -0.00465 -0.00465 -0.40146 D3 -1.37045 0.00049 0.00000 -0.00417 -0.00417 -1.37462 D4 2.47747 0.00007 0.00000 -0.00590 -0.00590 2.47158 D5 -3.12585 -0.00008 0.00000 -0.11199 -0.11199 3.04534 D6 -1.01717 -0.00008 0.00000 -0.11470 -0.11471 -1.13187 D7 1.06526 0.00002 0.00000 -0.11400 -0.11400 0.95126 D8 0.27085 -0.00027 0.00000 -0.11188 -0.11188 0.15898 D9 2.37954 -0.00027 0.00000 -0.11458 -0.11459 2.26495 D10 -1.82122 -0.00017 0.00000 -0.11388 -0.11388 -1.93510 D11 -0.90137 0.00069 0.00000 0.00060 0.00061 -0.90076 D12 1.53964 0.00064 0.00000 0.00328 0.00329 1.54294 D13 2.23729 0.00041 0.00000 -0.00298 -0.00299 2.23430 D14 -1.60488 0.00036 0.00000 -0.00030 -0.00031 -1.60519 D15 -2.55329 -0.00029 0.00000 -0.07507 -0.07506 -2.62835 D16 -0.44390 -0.00013 0.00000 -0.07369 -0.07367 -0.51757 D17 1.64491 -0.00011 0.00000 -0.07480 -0.07479 1.57012 D18 0.59113 -0.00003 0.00000 -0.07166 -0.07167 0.51946 D19 2.70052 0.00013 0.00000 -0.07028 -0.07029 2.63024 D20 -1.49386 0.00015 0.00000 -0.07139 -0.07140 -1.56526 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.231113 0.001800 NO RMS Displacement 0.062257 0.001200 NO Predicted change in Energy=-9.777822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969149 0.664863 -0.113916 2 6 0 1.019536 0.721263 0.248360 3 1 0 -1.774993 1.235073 0.337985 4 1 0 0.863898 0.770689 1.319025 5 7 0 0.135026 1.293232 -0.676515 6 1 0 0.172885 2.237022 -1.017105 7 6 0 -1.258459 -0.768462 -0.402914 8 1 0 -0.444114 -1.268191 -0.945486 9 1 0 -1.428614 -1.332655 0.523974 10 1 0 -2.164226 -0.861656 -1.019710 11 6 0 2.222281 0.006510 -0.249936 12 1 0 2.581347 0.413887 -1.205604 13 1 0 3.049052 0.062978 0.470134 14 1 0 2.006212 -1.059333 -0.419206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022200 0.000000 3 H 1.085697 2.842785 0.000000 4 H 2.329072 1.083046 2.853390 0.000000 5 N 1.389449 1.401749 2.163508 2.187803 0.000000 6 H 2.142820 2.148429 2.575733 2.843437 1.004079 7 C 1.490517 2.798696 2.197701 3.136631 2.503446 8 H 2.168841 2.743259 3.112052 3.316012 2.639818 9 H 2.146646 3.207488 2.597651 3.211194 3.283508 10 H 2.139844 3.774914 2.528064 4.159779 3.169840 11 C 3.261465 1.485183 4.222940 2.211518 2.488826 12 H 3.723008 2.155863 4.694115 3.074197 2.652860 13 H 4.104792 2.145101 4.966154 2.448749 3.364502 14 H 3.452366 2.142358 4.487221 2.770435 3.016970 6 7 8 9 10 6 H 0.000000 7 C 3.385101 0.000000 8 H 3.559823 1.098759 0.000000 9 H 4.205034 1.098356 1.769946 0.000000 10 H 3.881224 1.099789 1.769058 1.773675 0.000000 11 C 3.124701 3.569249 3.036168 3.965014 4.537368 12 H 3.026556 4.097117 3.471377 4.703364 4.917523 13 H 3.900088 4.473047 3.997274 4.690435 5.500259 14 H 3.818970 3.277644 2.514894 3.572439 4.218085 11 12 13 14 11 C 0.000000 12 H 1.099174 0.000000 13 H 1.097834 1.774819 0.000000 14 H 1.100618 1.766233 1.771447 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 6 0 -1.153858 0.492427 0.196588 2 6 0 0.840023 0.282038 0.460149 3 1 0 -1.855752 1.152887 0.696464 4 1 0 0.743177 0.328587 1.537851 5 7 0 -0.004869 0.983645 -0.410945 6 1 0 0.140026 1.921501 -0.738981 7 6 0 -1.641723 -0.884654 -0.098840 8 1 0 -0.926486 -1.474431 -0.688646 9 1 0 -1.840105 -1.441440 0.826914 10 1 0 -2.580133 -0.846174 -0.671064 11 6 0 1.913824 -0.572337 -0.107973 12 1 0 2.277379 -0.194957 -1.074201 13 1 0 2.774100 -0.639138 0.570778 14 1 0 1.552282 -1.597202 -0.282039 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0147846 3.5238746 2.8875010 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 117.4476708640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001007 -0.002819 -0.001645 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851441395852E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0046 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 6 -0.000168941 0.000612689 -0.000513758 2 6 0.000303909 0.000690415 -0.000232597 3 1 -0.000053235 -0.000071137 0.000003568 4 1 -0.000079048 -0.000348498 0.000029566 5 7 -0.000132660 -0.001013506 0.000303102 6 1 -0.000053727 -0.000028471 0.000260744 7 6 0.000125424 0.000129912 0.000180743 8 1 -0.000005655 0.000043173 -0.000075044 9 1 0.000056675 0.000028849 0.000037725 10 1 -0.000006965 -0.000009864 0.000004716 11 6 0.000016411 0.000010653 -0.000023432 12 1 0.000004835 -0.000040637 -0.000024756 13 1 -0.000012177 0.000022046 -0.000000260 14 1 0.000005152 -0.000025624 0.000049684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013506 RMS 0.000254544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720299 RMS 0.000158682 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 23 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 --- -0.08943 0.00027 0.00080 0.01182 0.01624 Eigenvalues --- 0.02510 0.04287 0.04479 0.04555 0.04573 Eigenvalues --- 0.04613 0.07929 0.08943 0.09177 0.10531 Eigenvalues --- 0.10563 0.11276 0.11663 0.12335 0.12832 Eigenvalues --- 0.13620 0.14826 0.16438 0.25349 0.25878 Eigenvalues --- 0.25919 0.26049 0.26086 0.26189 0.27546 Eigenvalues --- 0.27601 0.28075 0.36706 0.39355 0.45898 Eigenvalues --- 0.58988 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52751 0.45522 0.42628 0.36681 0.31615 A8 D11 R2 D13 A9 1 -0.16118 0.14655 -0.12400 0.11761 -0.06785 RFO step: Lambda0=5.020861104D-06 Lambda=-4.74804072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05297372 RMS(Int)= 0.00214816 Iteration 2 RMS(Cart)= 0.00222928 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05167 0.00000 0.00000 -0.00039 -0.00039 2.05128 R2 2.62568 -0.00044 0.00000 0.00102 0.00102 2.62670 R3 2.81667 -0.00025 0.00000 -0.00075 -0.00075 2.81592 R4 2.04666 0.00002 0.00000 -0.00005 -0.00005 2.04661 R5 2.64892 -0.00011 0.00000 -0.00015 -0.00015 2.64877 R6 2.80659 0.00003 0.00000 -0.00015 -0.00015 2.80644 R7 1.89743 -0.00012 0.00000 0.00023 0.00023 1.89766 R8 2.07635 0.00001 0.00000 0.00052 0.00052 2.07688 R9 2.07559 0.00001 0.00000 0.00032 0.00032 2.07591 R10 2.07830 0.00000 0.00000 -0.00039 -0.00039 2.07791 R11 2.07714 0.00001 0.00000 -0.00018 -0.00018 2.07695 R12 2.07461 -0.00001 0.00000 0.00069 0.00069 2.07530 R13 2.07987 0.00002 0.00000 -0.00057 -0.00057 2.07929 A1 2.11866 0.00017 0.00000 0.00044 0.00044 2.11910 A2 2.02827 0.00001 0.00000 0.00186 0.00185 2.03012 A3 2.10672 -0.00016 0.00000 -0.00137 -0.00137 2.10534 A4 2.14475 0.00011 0.00000 -0.00059 -0.00059 2.14416 A5 2.06010 -0.00013 0.00000 -0.00030 -0.00030 2.05980 A6 2.07831 0.00002 0.00000 0.00088 0.00088 2.07920 A7 1.62057 0.00072 0.00000 0.00015 0.00014 1.62072 A8 2.20483 -0.00046 0.00000 -0.00193 -0.00193 2.20290 A9 2.19390 -0.00028 0.00000 -0.00167 -0.00167 2.19223 A10 1.97061 -0.00005 0.00000 -0.00202 -0.00202 1.96859 A11 1.93950 -0.00006 0.00000 0.00010 0.00010 1.93960 A12 1.92846 0.00003 0.00000 0.00131 0.00131 1.92976 A13 1.87330 0.00005 0.00000 -0.00023 -0.00024 1.87306 A14 1.87016 -0.00001 0.00000 0.00085 0.00086 1.87102 A15 1.87776 0.00004 0.00000 0.00006 0.00006 1.87782 A16 1.95831 0.00006 0.00000 0.00197 0.00197 1.96028 A17 1.94449 -0.00004 0.00000 -0.00230 -0.00230 1.94219 A18 1.93764 -0.00002 0.00000 0.00033 0.00033 1.93797 A19 1.88094 0.00000 0.00000 -0.00144 -0.00144 1.87949 A20 1.86432 -0.00001 0.00000 0.00126 0.00126 1.86558 A21 1.87395 0.00000 0.00000 0.00021 0.00021 1.87416 D1 2.03553 0.00003 0.00000 0.00214 0.00214 2.03766 D2 -0.40146 0.00004 0.00000 0.00638 0.00638 -0.39508 D3 -1.37462 0.00013 0.00000 0.00656 0.00656 -1.36806 D4 2.47158 0.00014 0.00000 0.01080 0.01080 2.48237 D5 3.04534 0.00001 0.00000 -0.05496 -0.05496 2.99039 D6 -1.13187 0.00000 0.00000 -0.05660 -0.05660 -1.18847 D7 0.95126 0.00003 0.00000 -0.05560 -0.05560 0.89566 D8 0.15898 -0.00011 0.00000 -0.05898 -0.05898 0.10000 D9 2.26495 -0.00012 0.00000 -0.06062 -0.06062 2.20432 D10 -1.93510 -0.00009 0.00000 -0.05963 -0.05963 -1.99473 D11 -0.90076 0.00022 0.00000 -0.00045 -0.00045 -0.90121 D12 1.54294 0.00010 0.00000 -0.00482 -0.00481 1.53812 D13 2.23430 0.00010 0.00000 -0.00159 -0.00159 2.23270 D14 -1.60519 -0.00002 0.00000 -0.00596 -0.00596 -1.61115 D15 -2.62835 -0.00009 0.00000 -0.10952 -0.10952 -2.73786 D16 -0.51757 -0.00007 0.00000 -0.11164 -0.11164 -0.62921 D17 1.57012 -0.00011 0.00000 -0.11267 -0.11267 1.45744 D18 0.51946 0.00003 0.00000 -0.10843 -0.10843 0.41104 D19 2.63024 0.00004 0.00000 -0.11054 -0.11055 2.51969 D20 -1.56526 0.00000 0.00000 -0.11158 -0.11158 -1.67684 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.198150 0.001800 NO RMS Displacement 0.052961 0.001200 NO Predicted change in Energy=-2.345977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970499 0.669211 -0.119283 2 6 0 1.016328 0.714194 0.257118 3 1 0 -1.778386 1.236577 0.332054 4 1 0 0.853172 0.752095 1.327109 5 7 0 0.140316 1.300357 -0.666834 6 1 0 0.183114 2.249403 -0.992255 7 6 0 -1.256690 -0.761517 -0.421900 8 1 0 -0.461507 -1.239371 -1.011155 9 1 0 -1.375645 -1.345382 0.500980 10 1 0 -2.189023 -0.855665 -0.997198 11 6 0 2.219111 -0.000962 -0.240268 12 1 0 2.523672 0.339807 -1.239812 13 1 0 3.073827 0.139344 0.434876 14 1 0 2.032891 -1.082871 -0.314350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022667 0.000000 3 H 1.085491 2.844104 0.000000 4 H 2.329098 1.083022 2.854813 0.000000 5 N 1.389988 1.401668 2.164084 2.187365 0.000000 6 H 2.142407 2.147567 2.574314 2.840837 1.004200 7 C 1.490122 2.793814 2.198407 3.130746 2.502587 8 H 2.167301 2.758429 3.109453 3.340927 2.632672 9 H 2.146498 3.165890 2.618635 3.170098 3.265251 10 H 2.140276 3.783126 2.512571 4.152379 3.191142 11 C 3.261500 1.485102 4.223628 2.211233 2.489333 12 H 3.684199 2.157093 4.667190 3.090248 2.632745 13 H 4.116361 2.143678 4.975788 2.470396 3.341737 14 H 3.482556 2.142293 4.508161 2.730060 3.063635 6 7 8 9 10 6 H 0.000000 7 C 3.385849 0.000000 8 H 3.547877 1.099037 0.000000 9 H 4.193084 1.098525 1.770152 0.000000 10 H 3.907493 1.099580 1.769671 1.773681 0.000000 11 C 3.126485 3.562671 3.051825 3.908860 4.553582 12 H 3.030850 4.021571 3.384876 4.590740 4.868009 13 H 3.852956 4.505441 4.060843 4.691118 5.544229 14 H 3.871082 3.306990 2.594620 3.514512 4.282810 11 12 13 14 11 C 0.000000 12 H 1.099077 0.000000 13 H 1.098200 1.774101 0.000000 14 H 1.100315 1.766737 1.771636 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 6 0 -1.156073 0.492262 0.195089 2 6 0 0.838231 0.282674 0.459677 3 1 0 -1.859950 1.150863 0.694182 4 1 0 0.740207 0.327307 1.537329 5 7 0 -0.006335 0.985765 -0.410406 6 1 0 0.137821 1.925941 -0.732441 7 6 0 -1.636551 -0.887287 -0.098933 8 1 0 -0.941552 -1.453761 -0.734516 9 1 0 -1.777267 -1.463150 0.825911 10 1 0 -2.603510 -0.856380 -0.621534 11 6 0 1.912088 -0.571541 -0.108368 12 1 0 2.201786 -0.259172 -1.121517 13 1 0 2.813475 -0.548169 0.518529 14 1 0 1.587168 -1.620486 -0.177891 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9987284 3.5329378 2.8908304 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 117.4622415194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002357 -0.001815 -0.001495 Ang= 0.38 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) = 0.851227493306E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0046 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 6 0.000346308 0.000972431 -0.000644475 2 6 0.000381075 0.000714900 -0.000191292 3 1 -0.000039926 -0.000076949 0.000050721 4 1 0.000019740 -0.000397109 0.000102170 5 7 -0.000759123 -0.000983442 0.000353352 6 1 -0.000062063 -0.000057091 0.000164706 7 6 0.000027240 -0.000065690 0.000116741 8 1 -0.000002699 0.000002741 0.000004772 9 1 -0.000022215 -0.000023438 -0.000017272 10 1 0.000006865 -0.000012463 -0.000001500 11 6 0.000115558 0.000025912 -0.000015823 12 1 0.000027965 -0.000035075 -0.000004100 13 1 -0.000006237 -0.000016963 0.000046697 14 1 -0.000032486 -0.000047768 0.000035303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983442 RMS 0.000312387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000807336 RMS 0.000190770 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 23 24 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 --- -0.08873 0.00039 0.00141 0.01142 0.01601 Eigenvalues --- 0.02436 0.04260 0.04479 0.04556 0.04573 Eigenvalues --- 0.04613 0.07939 0.08958 0.09140 0.10530 Eigenvalues --- 0.10563 0.11277 0.11671 0.12335 0.12834 Eigenvalues --- 0.13587 0.14827 0.16438 0.25349 0.25878 Eigenvalues --- 0.25919 0.26048 0.26086 0.26189 0.27545 Eigenvalues --- 0.27600 0.28072 0.36718 0.39354 0.45920 Eigenvalues --- 0.58988 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.52879 0.45031 0.41545 0.36739 0.31474 A8 D11 R2 D13 A9 1 -0.16506 0.15365 -0.12374 0.11878 -0.07241 RFO step: Lambda0=6.505634698D-06 Lambda=-2.10383961D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01272279 RMS(Int)= 0.00012751 Iteration 2 RMS(Cart)= 0.00014418 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05128 0.00001 0.00000 0.00023 0.00023 2.05151 R2 2.62670 -0.00081 0.00000 -0.00106 -0.00106 2.62564 R3 2.81592 0.00007 0.00000 0.00045 0.00045 2.81637 R4 2.04661 0.00008 0.00000 0.00040 0.00040 2.04702 R5 2.64877 0.00020 0.00000 0.00263 0.00263 2.65139 R6 2.80644 0.00010 0.00000 -0.00003 -0.00003 2.80640 R7 1.89766 -0.00011 0.00000 0.00123 0.00123 1.89889 R8 2.07688 -0.00001 0.00000 0.00000 0.00000 2.07688 R9 2.07591 0.00000 0.00000 -0.00016 -0.00016 2.07575 R10 2.07791 0.00000 0.00000 0.00015 0.00015 2.07806 R11 2.07695 0.00000 0.00000 -0.00015 -0.00015 2.07681 R12 2.07530 0.00002 0.00000 0.00033 0.00033 2.07563 R13 2.07929 0.00005 0.00000 0.00021 0.00021 2.07951 A1 2.11910 0.00009 0.00000 0.00199 0.00199 2.12108 A2 2.03012 -0.00007 0.00000 -0.00117 -0.00117 2.02895 A3 2.10534 0.00000 0.00000 -0.00047 -0.00047 2.10487 A4 2.14416 0.00018 0.00000 0.00283 0.00280 2.14696 A5 2.05980 -0.00031 0.00000 -0.00291 -0.00294 2.05687 A6 2.07920 0.00014 0.00000 -0.00001 -0.00003 2.07916 A7 1.62072 0.00078 0.00000 -0.00061 -0.00071 1.62001 A8 2.20290 -0.00048 0.00000 -0.00832 -0.00843 2.19446 A9 2.19223 -0.00029 0.00000 -0.00909 -0.00920 2.18303 A10 1.96859 -0.00001 0.00000 0.00018 0.00018 1.96877 A11 1.93960 0.00005 0.00000 0.00022 0.00022 1.93982 A12 1.92976 0.00001 0.00000 -0.00032 -0.00032 1.92944 A13 1.87306 -0.00001 0.00000 0.00041 0.00041 1.87348 A14 1.87102 -0.00001 0.00000 -0.00031 -0.00031 1.87071 A15 1.87782 -0.00003 0.00000 -0.00020 -0.00020 1.87762 A16 1.96028 0.00010 0.00000 0.00114 0.00114 1.96142 A17 1.94219 -0.00004 0.00000 -0.00137 -0.00137 1.94082 A18 1.93797 -0.00007 0.00000 -0.00008 -0.00008 1.93789 A19 1.87949 0.00001 0.00000 0.00033 0.00033 1.87982 A20 1.86558 0.00000 0.00000 0.00033 0.00033 1.86591 A21 1.87416 0.00000 0.00000 -0.00034 -0.00034 1.87382 D1 2.03766 0.00004 0.00000 -0.00714 -0.00712 2.03055 D2 -0.39508 0.00001 0.00000 0.01542 0.01539 -0.37969 D3 -1.36806 0.00010 0.00000 -0.00576 -0.00573 -1.37380 D4 2.48237 0.00006 0.00000 0.01680 0.01678 2.49915 D5 2.99039 0.00004 0.00000 0.01947 0.01947 3.00986 D6 -1.18847 0.00005 0.00000 0.02029 0.02029 -1.16818 D7 0.89566 0.00005 0.00000 0.01997 0.01997 0.91563 D8 0.10000 -0.00004 0.00000 0.01770 0.01770 0.11770 D9 2.20432 -0.00003 0.00000 0.01852 0.01852 2.22284 D10 -1.99473 -0.00002 0.00000 0.01820 0.01820 -1.97653 D11 -0.90121 0.00023 0.00000 0.01180 0.01179 -0.88942 D12 1.53812 0.00014 0.00000 -0.01010 -0.01006 1.52806 D13 2.23270 0.00009 0.00000 -0.00194 -0.00198 2.23072 D14 -1.61115 0.00000 0.00000 -0.02385 -0.02383 -1.63498 D15 -2.73786 -0.00007 0.00000 -0.03031 -0.03030 -2.76817 D16 -0.62921 -0.00003 0.00000 -0.03007 -0.03006 -0.65927 D17 1.45744 -0.00010 0.00000 -0.03145 -0.03144 1.42600 D18 0.41104 0.00006 0.00000 -0.01725 -0.01726 0.39377 D19 2.51969 0.00010 0.00000 -0.01701 -0.01702 2.50267 D20 -1.67684 0.00004 0.00000 -0.01840 -0.01840 -1.69525 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.038754 0.001800 NO RMS Displacement 0.012712 0.001200 NO Predicted change in Energy=-7.345995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968783 0.669076 -0.119069 2 6 0 1.018249 0.716271 0.255577 3 1 0 -1.774757 1.234336 0.338580 4 1 0 0.853207 0.745678 1.325760 5 7 0 0.139858 1.300170 -0.669660 6 1 0 0.178017 2.255565 -0.978666 7 6 0 -1.257065 -0.760956 -0.424157 8 1 0 -0.456452 -1.242832 -1.002685 9 1 0 -1.391197 -1.343450 0.497406 10 1 0 -2.182118 -0.851372 -1.011827 11 6 0 2.219768 -0.001089 -0.241640 12 1 0 2.513190 0.322958 -1.249952 13 1 0 3.079772 0.156174 0.423260 14 1 0 2.038993 -1.085310 -0.293842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022593 0.000000 3 H 1.085613 2.841859 0.000000 4 H 2.326595 1.083234 2.849475 0.000000 5 N 1.389429 1.403058 2.164863 2.190440 0.000000 6 H 2.137991 2.144475 2.567367 2.836551 1.004849 7 C 1.490361 2.796657 2.197944 3.128162 2.501980 8 H 2.167638 2.756094 3.110190 3.330321 2.633125 9 H 2.146797 3.179050 2.611001 3.176157 3.270305 10 H 2.140318 3.782349 2.517880 4.150672 3.183988 11 C 3.260522 1.485085 4.221275 2.209501 2.490482 12 H 3.677340 2.157815 4.662675 3.093304 2.631423 13 H 4.116793 2.142827 4.973536 2.473786 3.338607 14 H 3.486421 2.142306 4.508371 2.716932 3.072209 6 7 8 9 10 6 H 0.000000 7 C 3.386198 0.000000 8 H 3.555547 1.099037 0.000000 9 H 4.194536 1.098439 1.770352 0.000000 10 H 3.901845 1.099662 1.769533 1.773551 0.000000 11 C 3.131204 3.563576 3.046846 3.922651 4.548931 12 H 3.043288 4.008944 3.366247 4.590688 4.845790 13 H 3.846170 4.513025 4.061455 4.716347 5.546360 14 H 3.885056 3.314542 2.598946 3.529719 4.288125 11 12 13 14 11 C 0.000000 12 H 1.098998 0.000000 13 H 1.098376 1.774392 0.000000 14 H 1.100427 1.766982 1.771648 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 6 0 -1.154764 0.491928 0.195710 2 6 0 0.839969 0.284985 0.458576 3 1 0 -1.856620 1.148828 0.700125 4 1 0 0.739162 0.322993 1.536439 5 7 0 -0.007453 0.984843 -0.413574 6 1 0 0.133735 1.931253 -0.720324 7 6 0 -1.637351 -0.887086 -0.098583 8 1 0 -0.936955 -1.459252 -0.723045 9 1 0 -1.792852 -1.458325 0.826660 10 1 0 -2.597383 -0.854049 -0.633842 11 6 0 1.912260 -0.572048 -0.108138 12 1 0 2.188185 -0.276238 -1.129979 13 1 0 2.820541 -0.531459 0.508147 14 1 0 1.593676 -1.624326 -0.154558 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9959127 3.5316320 2.8901190 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 117.4546697005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000841 -0.000127 -0.000014 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851163971114E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0046 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 6 -0.000216752 -0.000092998 -0.000022903 2 6 0.000038762 0.000075443 -0.000042020 3 1 -0.000005530 -0.000023754 0.000003669 4 1 0.000008201 0.000010639 0.000022046 5 7 0.000140774 -0.000023550 0.000022995 6 1 0.000000399 0.000021919 -0.000005527 7 6 0.000021804 0.000075066 0.000045207 8 1 -0.000007307 0.000011295 -0.000016937 9 1 0.000016093 0.000002770 0.000002978 10 1 0.000004671 -0.000010047 -0.000008585 11 6 0.000000228 -0.000063478 0.000010021 12 1 0.000000576 0.000017122 0.000006801 13 1 0.000002136 -0.000000767 -0.000009461 14 1 -0.000004054 0.000000340 -0.000008284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216752 RMS 0.000049170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167695 RMS 0.000034942 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 23 24 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 --- -0.08863 0.00043 0.00157 0.01141 0.01598 Eigenvalues --- 0.02426 0.04273 0.04479 0.04556 0.04573 Eigenvalues --- 0.04614 0.07943 0.08945 0.09144 0.10530 Eigenvalues --- 0.10561 0.11278 0.11672 0.12335 0.12835 Eigenvalues --- 0.13580 0.14826 0.16440 0.25349 0.25878 Eigenvalues --- 0.25920 0.26049 0.26086 0.26189 0.27546 Eigenvalues --- 0.27600 0.28071 0.36732 0.39351 0.45949 Eigenvalues --- 0.58998 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.53282 0.44886 0.41323 0.36715 0.31465 A8 D11 R2 D13 A9 1 -0.16063 0.15495 -0.12396 0.11932 -0.06883 RFO step: Lambda0=1.775375823D-08 Lambda=-6.70934190D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243544 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05151 -0.00001 0.00000 -0.00011 -0.00011 2.05140 R2 2.62564 0.00017 0.00000 0.00037 0.00037 2.62601 R3 2.81637 -0.00009 0.00000 -0.00024 -0.00024 2.81614 R4 2.04702 0.00002 0.00000 0.00001 0.00001 2.04703 R5 2.65139 0.00000 0.00000 -0.00022 -0.00022 2.65117 R6 2.80640 0.00002 0.00000 0.00003 0.00003 2.80644 R7 1.89889 0.00002 0.00000 -0.00007 -0.00007 1.89882 R8 2.07688 0.00000 0.00000 0.00003 0.00003 2.07691 R9 2.07575 0.00000 0.00000 0.00003 0.00003 2.07578 R10 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 R11 2.07681 0.00000 0.00000 0.00003 0.00003 2.07684 R12 2.07563 0.00000 0.00000 -0.00007 -0.00007 2.07556 R13 2.07951 0.00000 0.00000 -0.00001 -0.00001 2.07949 A1 2.12108 0.00005 0.00000 0.00015 0.00015 2.12123 A2 2.02895 0.00001 0.00000 0.00022 0.00022 2.02917 A3 2.10487 -0.00006 0.00000 -0.00023 -0.00023 2.10464 A4 2.14696 0.00001 0.00000 -0.00030 -0.00030 2.14667 A5 2.05687 0.00000 0.00000 0.00033 0.00033 2.05720 A6 2.07916 -0.00001 0.00000 -0.00002 -0.00002 2.07914 A7 1.62001 0.00010 0.00000 0.00033 0.00033 1.62034 A8 2.19446 -0.00002 0.00000 0.00066 0.00066 2.19513 A9 2.18303 -0.00004 0.00000 0.00079 0.00079 2.18382 A10 1.96877 -0.00001 0.00000 -0.00010 -0.00010 1.96867 A11 1.93982 -0.00001 0.00000 0.00007 0.00007 1.93989 A12 1.92944 0.00002 0.00000 0.00019 0.00019 1.92963 A13 1.87348 0.00001 0.00000 -0.00005 -0.00005 1.87343 A14 1.87071 -0.00001 0.00000 -0.00014 -0.00014 1.87056 A15 1.87762 0.00001 0.00000 0.00003 0.00003 1.87765 A16 1.96142 -0.00002 0.00000 -0.00026 -0.00026 1.96116 A17 1.94082 0.00001 0.00000 0.00023 0.00023 1.94105 A18 1.93789 0.00000 0.00000 -0.00003 -0.00003 1.93785 A19 1.87982 -0.00001 0.00000 -0.00008 -0.00008 1.87974 A20 1.86591 0.00001 0.00000 0.00003 0.00003 1.86594 A21 1.87382 0.00000 0.00000 0.00012 0.00012 1.87395 D1 2.03055 0.00002 0.00000 0.00040 0.00040 2.03094 D2 -0.37969 -0.00002 0.00000 -0.00176 -0.00176 -0.38145 D3 -1.37380 0.00003 0.00000 0.00107 0.00107 -1.37273 D4 2.49915 -0.00001 0.00000 -0.00109 -0.00109 2.49806 D5 3.00986 0.00000 0.00000 -0.00332 -0.00332 3.00654 D6 -1.16818 -0.00001 0.00000 -0.00340 -0.00340 -1.17159 D7 0.91563 0.00001 0.00000 -0.00319 -0.00319 0.91244 D8 0.11770 -0.00002 0.00000 -0.00395 -0.00395 0.11375 D9 2.22284 -0.00002 0.00000 -0.00403 -0.00403 2.21881 D10 -1.97653 -0.00001 0.00000 -0.00382 -0.00382 -1.98035 D11 -0.88942 -0.00004 0.00000 -0.00154 -0.00154 -0.89096 D12 1.52806 0.00001 0.00000 0.00051 0.00051 1.52857 D13 2.23072 -0.00006 0.00000 -0.00093 -0.00093 2.22979 D14 -1.63498 -0.00001 0.00000 0.00112 0.00112 -1.63386 D15 -2.76817 0.00000 0.00000 0.00468 0.00468 -2.76348 D16 -0.65927 -0.00001 0.00000 0.00456 0.00456 -0.65470 D17 1.42600 0.00000 0.00000 0.00485 0.00485 1.43085 D18 0.39377 0.00002 0.00000 0.00411 0.00411 0.39788 D19 2.50267 0.00001 0.00000 0.00399 0.00399 2.50666 D20 -1.69525 0.00002 0.00000 0.00428 0.00428 -1.69097 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007775 0.001800 NO RMS Displacement 0.002436 0.001200 NO Predicted change in Energy=-3.265833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969210 0.669310 -0.119449 2 6 0 1.018094 0.716736 0.255743 3 1 0 -1.775565 1.234437 0.337551 4 1 0 0.853285 0.747473 1.325930 5 7 0 0.139869 1.300463 -0.669582 6 1 0 0.178343 2.255254 -0.980287 7 6 0 -1.256380 -0.760962 -0.423838 8 1 0 -0.456661 -1.241611 -1.004652 9 1 0 -1.387082 -1.343807 0.498013 10 1 0 -2.182855 -0.852773 -1.009045 11 6 0 2.219189 -0.001466 -0.241335 12 1 0 2.514784 0.325015 -1.248244 13 1 0 3.078445 0.152325 0.425283 14 1 0 2.036427 -1.085173 -0.297004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022967 0.000000 3 H 1.085554 2.842400 0.000000 4 H 2.327384 1.083239 2.850417 0.000000 5 N 1.389624 1.402940 2.165078 2.190166 0.000000 6 H 2.138490 2.144759 2.568370 2.836827 1.004811 7 C 1.490234 2.796186 2.197927 3.128538 2.501874 8 H 2.167466 2.756560 3.109957 3.332271 2.632539 9 H 2.146746 3.176382 2.612280 3.174609 3.269101 10 H 2.140340 3.782740 2.517072 4.151029 3.185390 11 C 3.260473 1.485102 4.221448 2.209733 2.490378 12 H 3.678442 2.157662 4.663571 3.092802 2.631838 13 H 4.116737 2.142977 4.973940 2.473198 3.339488 14 H 3.484766 2.142290 4.507165 2.718884 3.070343 6 7 8 9 10 6 H 0.000000 7 C 3.386093 0.000000 8 H 3.554137 1.099053 0.000000 9 H 4.193944 1.098454 1.770348 0.000000 10 H 3.903322 1.099660 1.769451 1.773582 0.000000 11 C 3.131116 3.562263 3.046438 3.918380 4.548856 12 H 3.042464 4.010072 3.367958 4.589003 4.848940 13 H 3.848186 4.510634 4.060142 4.710057 5.545160 14 H 3.883015 3.311160 2.596292 3.524111 4.285248 11 12 13 14 11 C 0.000000 12 H 1.099015 0.000000 13 H 1.098341 1.774326 0.000000 14 H 1.100419 1.767007 1.771695 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 6 0 -1.155183 0.491939 0.195482 2 6 0 0.839922 0.285372 0.458695 3 1 0 -1.857516 1.148558 0.699471 4 1 0 0.739582 0.324408 1.536570 5 7 0 -0.007509 0.985138 -0.413332 6 1 0 0.133682 1.931017 -0.721588 7 6 0 -1.636509 -0.887452 -0.098465 8 1 0 -0.936941 -1.458030 -0.725334 9 1 0 -1.788506 -1.459707 0.826751 10 1 0 -2.598029 -0.855645 -0.631116 11 6 0 1.911763 -0.572178 -0.108132 12 1 0 2.190117 -0.273971 -1.128635 13 1 0 2.818999 -0.534989 0.509843 14 1 0 1.591212 -1.623687 -0.158123 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9924360 3.5331971 2.8907528 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 117.4574146474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000009 -0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851159940593E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0046 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 6 0.000020163 0.000097019 -0.000078164 2 6 0.000037930 0.000092984 -0.000040178 3 1 -0.000001358 -0.000000097 -0.000006386 4 1 0.000000209 -0.000034286 0.000006919 5 7 -0.000067257 -0.000138332 0.000075919 6 1 -0.000007821 0.000000850 0.000019575 7 6 0.000004121 -0.000004928 0.000025009 8 1 -0.000004511 0.000001720 -0.000010558 9 1 0.000007408 -0.000000648 0.000000334 10 1 0.000001672 -0.000001759 0.000000182 11 6 0.000006987 -0.000008761 0.000005127 12 1 0.000005356 0.000003607 0.000002569 13 1 0.000000692 -0.000005993 0.000001653 14 1 -0.000003589 -0.000001376 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138332 RMS 0.000037759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099728 RMS 0.000022131 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 23 24 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 --- -0.08852 0.00011 0.00100 0.01135 0.01598 Eigenvalues --- 0.02346 0.04296 0.04479 0.04556 0.04568 Eigenvalues --- 0.04614 0.07946 0.08956 0.09126 0.10530 Eigenvalues --- 0.10562 0.11278 0.11675 0.12335 0.12838 Eigenvalues --- 0.13499 0.14826 0.16446 0.25348 0.25878 Eigenvalues --- 0.25920 0.26049 0.26086 0.26189 0.27548 Eigenvalues --- 0.27600 0.28070 0.36757 0.39356 0.45965 Eigenvalues --- 0.59006 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.53448 0.45113 0.41629 0.37227 0.31626 A8 D11 R2 D13 A9 1 -0.15939 0.14964 -0.12450 0.11480 -0.06630 RFO step: Lambda0=1.072365288D-07 Lambda=-1.44594737D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01764353 RMS(Int)= 0.00028817 Iteration 2 RMS(Cart)= 0.00029938 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00016 0.00016 2.05156 R2 2.62601 -0.00009 0.00000 -0.00071 -0.00071 2.62530 R3 2.81614 0.00000 0.00000 0.00042 0.00042 2.81656 R4 2.04703 0.00001 0.00000 -0.00005 -0.00005 2.04698 R5 2.65117 -0.00001 0.00000 0.00006 0.00006 2.65123 R6 2.80644 0.00001 0.00000 -0.00004 -0.00004 2.80640 R7 1.89882 -0.00001 0.00000 0.00011 0.00011 1.89893 R8 2.07691 0.00000 0.00000 -0.00010 -0.00010 2.07681 R9 2.07578 0.00000 0.00000 -0.00003 -0.00003 2.07575 R10 2.07806 0.00000 0.00000 -0.00006 -0.00006 2.07800 R11 2.07684 0.00000 0.00000 0.00009 0.00009 2.07693 R12 2.07556 0.00000 0.00000 -0.00027 -0.00027 2.07530 R13 2.07949 0.00000 0.00000 0.00018 0.00018 2.07968 A1 2.12123 0.00000 0.00000 -0.00119 -0.00119 2.12005 A2 2.02917 0.00000 0.00000 -0.00008 -0.00008 2.02909 A3 2.10464 0.00000 0.00000 0.00091 0.00091 2.10556 A4 2.14667 0.00001 0.00000 0.00005 0.00005 2.14672 A5 2.05720 -0.00002 0.00000 0.00010 0.00010 2.05729 A6 2.07914 0.00001 0.00000 -0.00015 -0.00015 2.07899 A7 1.62034 0.00010 0.00000 -0.00042 -0.00042 1.61992 A8 2.19513 -0.00006 0.00000 0.00053 0.00053 2.19565 A9 2.18382 -0.00004 0.00000 0.00055 0.00055 2.18437 A10 1.96867 0.00000 0.00000 0.00011 0.00011 1.96878 A11 1.93989 0.00000 0.00000 0.00023 0.00023 1.94011 A12 1.92963 0.00000 0.00000 -0.00031 -0.00031 1.92932 A13 1.87343 0.00000 0.00000 0.00004 0.00004 1.87347 A14 1.87056 -0.00001 0.00000 -0.00008 -0.00008 1.87049 A15 1.87765 0.00000 0.00000 0.00000 0.00000 1.87766 A16 1.96116 0.00000 0.00000 -0.00071 -0.00071 1.96044 A17 1.94105 0.00000 0.00000 0.00121 0.00121 1.94226 A18 1.93785 0.00000 0.00000 -0.00038 -0.00038 1.93747 A19 1.87974 0.00000 0.00000 0.00034 0.00034 1.88008 A20 1.86594 0.00000 0.00000 -0.00032 -0.00032 1.86562 A21 1.87395 0.00000 0.00000 -0.00014 -0.00014 1.87380 D1 2.03094 0.00001 0.00000 0.00060 0.00060 2.03154 D2 -0.38145 0.00000 0.00000 -0.00022 -0.00022 -0.38167 D3 -1.37273 0.00002 0.00000 -0.00102 -0.00102 -1.37375 D4 2.49806 0.00001 0.00000 -0.00184 -0.00184 2.49623 D5 3.00654 0.00000 0.00000 -0.00749 -0.00749 2.99906 D6 -1.17159 0.00000 0.00000 -0.00719 -0.00719 -1.17878 D7 0.91244 0.00000 0.00000 -0.00724 -0.00724 0.90519 D8 0.11375 -0.00001 0.00000 -0.00578 -0.00578 0.10797 D9 2.21881 -0.00001 0.00000 -0.00549 -0.00549 2.21332 D10 -1.98035 -0.00001 0.00000 -0.00554 -0.00554 -1.98589 D11 -0.89096 0.00002 0.00000 -0.00004 -0.00004 -0.89100 D12 1.52857 0.00002 0.00000 0.00075 0.00075 1.52933 D13 2.22979 0.00001 0.00000 -0.00039 -0.00039 2.22940 D14 -1.63386 0.00000 0.00000 0.00040 0.00040 -1.63346 D15 -2.76348 0.00000 0.00000 0.03959 0.03959 -2.72390 D16 -0.65470 0.00000 0.00000 0.04038 0.04038 -0.61432 D17 1.43085 0.00000 0.00000 0.04075 0.04075 1.47160 D18 0.39788 0.00001 0.00000 0.03992 0.03992 0.43780 D19 2.50666 0.00001 0.00000 0.04071 0.04071 2.54738 D20 -1.69097 0.00001 0.00000 0.04108 0.04108 -1.64989 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.064769 0.001800 NO RMS Displacement 0.017644 0.001200 NO Predicted change in Energy=-6.766392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968572 0.668574 -0.120830 2 6 0 1.018204 0.719793 0.253126 3 1 0 -1.775017 1.235972 0.333389 4 1 0 0.853849 0.755301 1.323209 5 7 0 0.139013 1.298384 -0.674552 6 1 0 0.176368 2.251560 -0.990500 7 6 0 -1.256016 -0.763264 -0.418624 8 1 0 -0.459836 -1.244835 -1.003426 9 1 0 -1.379844 -1.343426 0.505849 10 1 0 -2.186313 -0.857813 -0.997237 11 6 0 2.219482 0.000135 -0.241333 12 1 0 2.537385 0.350784 -1.233262 13 1 0 3.068292 0.123138 0.444551 14 1 0 2.023685 -1.079082 -0.331278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022312 0.000000 3 H 1.085638 2.841649 0.000000 4 H 2.326797 1.083213 2.849864 0.000000 5 N 1.389249 1.402972 2.164105 2.190200 0.000000 6 H 2.138471 2.145135 2.567490 2.837432 1.004870 7 C 1.490459 2.796924 2.198143 3.129145 2.502398 8 H 2.167700 2.761030 3.109852 3.337595 2.633389 9 H 2.147094 3.173542 2.615186 3.172083 3.267939 10 H 2.140290 3.784333 2.514690 4.150806 3.187546 11 C 3.259604 1.485081 4.220619 2.209755 2.490277 12 H 3.691914 2.157181 4.672769 3.087632 2.638616 13 H 4.112594 2.143712 4.970755 2.464839 3.348772 14 H 3.471627 2.142072 4.497933 2.733278 3.053223 6 7 8 9 10 6 H 0.000000 7 C 3.386433 0.000000 8 H 3.553829 1.099002 0.000000 9 H 4.193421 1.098440 1.770323 0.000000 10 H 3.905191 1.099630 1.769335 1.773550 0.000000 11 C 3.131210 3.562765 3.051144 3.913896 4.551757 12 H 3.040770 4.036660 3.403257 4.608637 4.881572 13 H 3.866882 4.497824 4.051626 4.684067 5.536415 14 H 3.865272 3.296029 2.578204 3.514921 4.268085 11 12 13 14 11 C 0.000000 12 H 1.099063 0.000000 13 H 1.098201 1.774469 0.000000 14 H 1.100517 1.766912 1.771567 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 6 0 -1.154281 0.491889 0.195651 2 6 0 0.840162 0.285358 0.458873 3 1 0 -1.856241 1.149460 0.699101 4 1 0 0.739774 0.324338 1.536720 5 7 0 -0.007158 0.985232 -0.413226 6 1 0 0.134006 1.930929 -0.722247 7 6 0 -1.637216 -0.887150 -0.098444 8 1 0 -0.941568 -1.456218 -0.730932 9 1 0 -1.783660 -1.461623 0.826276 10 1 0 -2.601903 -0.854011 -0.625194 11 6 0 1.911618 -0.572546 -0.108090 12 1 0 2.217430 -0.249194 -1.113009 13 1 0 2.805022 -0.568861 0.530550 14 1 0 1.575549 -1.616747 -0.196622 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9917825 3.5331299 2.8907200 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 117.4582772300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001326 0.000258 0.000375 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851168800688E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0046 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 6 -0.000365980 -0.000064844 0.000005456 2 6 0.000039896 0.000053351 0.000010623 3 1 -0.000044670 -0.000083035 0.000059627 4 1 -0.000011549 -0.000002457 0.000018442 5 7 0.000329653 -0.000035641 -0.000136507 6 1 0.000000568 -0.000035507 0.000056744 7 6 0.000049677 0.000146495 0.000019920 8 1 0.000017455 0.000020251 0.000005210 9 1 0.000008437 0.000021865 0.000011302 10 1 -0.000003976 -0.000014781 -0.000004744 11 6 0.000000648 -0.000010924 -0.000035473 12 1 -0.000010528 -0.000009463 -0.000006527 13 1 -0.000021653 0.000020085 0.000000049 14 1 0.000012024 -0.000005395 -0.000004123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365980 RMS 0.000086931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297121 RMS 0.000065032 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 23 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 --- -0.08413 0.00030 0.00229 0.00875 0.01473 Eigenvalues --- 0.02221 0.04239 0.04478 0.04556 0.04567 Eigenvalues --- 0.04614 0.07940 0.08950 0.08995 0.10529 Eigenvalues --- 0.10563 0.11276 0.11658 0.12335 0.12840 Eigenvalues --- 0.13284 0.14824 0.16447 0.25348 0.25878 Eigenvalues --- 0.25921 0.26049 0.26086 0.26189 0.27550 Eigenvalues --- 0.27597 0.28055 0.36769 0.39356 0.45964 Eigenvalues --- 0.58995 Eigenvectors required to have negative eigenvalues: A7 D12 D14 D3 D1 1 0.53777 0.44320 0.37640 0.37432 0.31482 D11 A8 R2 D13 A9 1 0.17795 -0.17547 -0.12282 0.11116 -0.08503 RFO step: Lambda0=4.139617752D-08 Lambda=-2.51463909D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01013451 RMS(Int)= 0.00009360 Iteration 2 RMS(Cart)= 0.00009718 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05156 0.00001 0.00000 -0.00017 -0.00017 2.05139 R2 2.62530 0.00030 0.00000 0.00074 0.00074 2.62604 R3 2.81656 -0.00019 0.00000 -0.00047 -0.00047 2.81608 R4 2.04698 0.00002 0.00000 0.00004 0.00004 2.04701 R5 2.65123 -0.00002 0.00000 0.00016 0.00016 2.65139 R6 2.80640 0.00000 0.00000 0.00000 0.00000 2.80640 R7 1.89893 -0.00005 0.00000 0.00005 0.00005 1.89897 R8 2.07681 0.00000 0.00000 0.00010 0.00010 2.07691 R9 2.07575 0.00000 0.00000 0.00004 0.00004 2.07579 R10 2.07800 0.00001 0.00000 0.00005 0.00005 2.07805 R11 2.07693 0.00000 0.00000 -0.00004 -0.00004 2.07689 R12 2.07530 -0.00001 0.00000 0.00014 0.00014 2.07544 R13 2.07968 0.00000 0.00000 -0.00010 -0.00010 2.07957 A1 2.12005 0.00018 0.00000 0.00140 0.00139 2.12144 A2 2.02909 -0.00002 0.00000 0.00001 0.00001 2.02910 A3 2.10556 -0.00015 0.00000 -0.00096 -0.00096 2.10460 A4 2.14672 0.00003 0.00000 0.00008 0.00008 2.14679 A5 2.05729 0.00004 0.00000 0.00008 0.00008 2.05737 A6 2.07899 -0.00007 0.00000 -0.00017 -0.00017 2.07882 A7 1.61992 0.00013 0.00000 0.00049 0.00049 1.62040 A8 2.19565 -0.00006 0.00000 -0.00144 -0.00144 2.19421 A9 2.18437 -0.00006 0.00000 -0.00143 -0.00143 2.18294 A10 1.96878 -0.00004 0.00000 -0.00014 -0.00014 1.96864 A11 1.94011 -0.00004 0.00000 -0.00021 -0.00021 1.93991 A12 1.92932 0.00004 0.00000 0.00036 0.00037 1.92968 A13 1.87347 0.00002 0.00000 0.00001 0.00001 1.87348 A14 1.87049 0.00001 0.00000 -0.00003 -0.00003 1.87046 A15 1.87766 0.00001 0.00000 0.00000 0.00000 1.87766 A16 1.96044 0.00000 0.00000 0.00037 0.00037 1.96081 A17 1.94226 -0.00004 0.00000 -0.00080 -0.00080 1.94146 A18 1.93747 0.00003 0.00000 0.00031 0.00031 1.93778 A19 1.88008 0.00001 0.00000 -0.00014 -0.00014 1.87993 A20 1.86562 -0.00001 0.00000 0.00015 0.00015 1.86577 A21 1.87380 0.00001 0.00000 0.00013 0.00013 1.87394 D1 2.03154 0.00000 0.00000 -0.00108 -0.00108 2.03046 D2 -0.38167 0.00000 0.00000 0.00180 0.00180 -0.37987 D3 -1.37375 0.00003 0.00000 0.00094 0.00094 -1.37281 D4 2.49623 0.00002 0.00000 0.00382 0.00382 2.50005 D5 2.99906 0.00004 0.00000 0.00553 0.00553 3.00459 D6 -1.17878 0.00001 0.00000 0.00530 0.00530 -1.17348 D7 0.90519 0.00003 0.00000 0.00541 0.00541 0.91060 D8 0.10797 -0.00001 0.00000 0.00340 0.00340 0.11137 D9 2.21332 -0.00003 0.00000 0.00317 0.00317 2.21649 D10 -1.98589 -0.00002 0.00000 0.00328 0.00328 -1.98261 D11 -0.89100 -0.00001 0.00000 0.00075 0.00075 -0.89026 D12 1.52933 0.00000 0.00000 -0.00212 -0.00212 1.52721 D13 2.22940 0.00000 0.00000 -0.00013 -0.00013 2.22927 D14 -1.63346 0.00000 0.00000 -0.00300 -0.00300 -1.63645 D15 -2.72390 0.00000 0.00000 -0.02308 -0.02308 -2.74697 D16 -0.61432 -0.00001 0.00000 -0.02358 -0.02358 -0.63790 D17 1.47160 -0.00001 0.00000 -0.02373 -0.02373 1.44786 D18 0.43780 -0.00001 0.00000 -0.02225 -0.02225 0.41556 D19 2.54738 -0.00001 0.00000 -0.02274 -0.02274 2.52463 D20 -1.64989 -0.00001 0.00000 -0.02290 -0.02290 -1.67279 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.036749 0.001800 NO RMS Displacement 0.010134 0.001200 NO Predicted change in Energy=-1.236602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969224 0.669247 -0.120447 2 6 0 1.018246 0.718326 0.254480 3 1 0 -1.775651 1.234936 0.335722 4 1 0 0.853361 0.750934 1.324593 5 7 0 0.139575 1.299517 -0.672190 6 1 0 0.177269 2.254256 -0.983420 7 6 0 -1.255873 -0.761805 -0.421515 8 1 0 -0.457112 -1.242796 -1.003367 9 1 0 -1.383920 -1.343080 0.501708 10 1 0 -2.183595 -0.855544 -1.004433 11 6 0 2.219076 -0.001025 -0.241512 12 1 0 2.524274 0.335751 -1.242178 13 1 0 3.073992 0.139390 0.433475 14 1 0 2.030264 -1.082885 -0.311831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023121 0.000000 3 H 1.085550 2.842419 0.000000 4 H 2.327366 1.083232 2.850233 0.000000 5 N 1.389639 1.403056 2.165213 2.190337 0.000000 6 H 2.138089 2.144463 2.567692 2.836195 1.004894 7 C 1.490207 2.796315 2.197851 3.128281 2.501831 8 H 2.167421 2.757691 3.109800 3.333422 2.632312 9 H 2.146744 3.175046 2.612885 3.172926 3.268393 10 H 2.140354 3.783348 2.516454 4.150691 3.186188 11 C 3.260242 1.485081 4.221213 2.209820 2.490224 12 H 3.684294 2.157421 4.667724 3.090734 2.634486 13 H 4.115237 2.143197 4.972807 2.469672 3.343530 14 H 3.479011 2.142253 4.502955 2.725047 3.062744 6 7 8 9 10 6 H 0.000000 7 C 3.386186 0.000000 8 H 3.554182 1.099055 0.000000 9 H 4.193297 1.098462 1.770390 0.000000 10 H 3.904482 1.099658 1.769381 1.773593 0.000000 11 C 3.131405 3.561805 3.047032 3.916001 4.549260 12 H 3.042376 4.020898 3.381937 4.597128 4.862071 13 H 3.856327 4.504541 4.055077 4.698441 5.540731 14 H 3.875711 3.303606 2.586664 3.519403 4.276446 11 12 13 14 11 C 0.000000 12 H 1.099043 0.000000 13 H 1.098274 1.774419 0.000000 14 H 1.100462 1.766952 1.771668 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 6 0 -1.155156 0.491973 0.195292 2 6 0 0.840093 0.285694 0.458823 3 1 0 -1.857518 1.148458 0.699408 4 1 0 0.739389 0.324504 1.536666 5 7 0 -0.007455 0.985089 -0.413572 6 1 0 0.133467 1.931573 -0.720365 7 6 0 -1.636298 -0.887519 -0.098343 8 1 0 -0.937700 -1.457346 -0.726977 9 1 0 -1.786086 -1.460337 0.826893 10 1 0 -2.598895 -0.856051 -0.629064 11 6 0 1.911518 -0.572291 -0.108077 12 1 0 2.201653 -0.263257 -1.122086 13 1 0 2.812929 -0.549530 0.518936 14 1 0 1.584003 -1.620779 -0.174585 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9910412 3.5338150 2.8910667 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 117.4591190757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000800 -0.000129 -0.000282 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851156611729E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0046 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 6 0.000036399 0.000054940 -0.000039142 2 6 0.000025227 0.000029501 -0.000004564 3 1 0.000006244 0.000011640 -0.000007108 4 1 -0.000002193 -0.000020985 -0.000000562 5 7 -0.000068386 -0.000052878 0.000049558 6 1 0.000000290 -0.000005369 -0.000000535 7 6 -0.000001402 -0.000016128 0.000005014 8 1 -0.000003860 -0.000001736 -0.000006238 9 1 0.000004068 -0.000001538 -0.000001120 10 1 -0.000000268 -0.000000157 0.000001912 11 6 0.000001427 0.000004579 0.000002354 12 1 0.000000712 -0.000001265 -0.000001058 13 1 0.000000276 0.000000482 0.000000334 14 1 0.000001466 -0.000001085 0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068386 RMS 0.000020951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072720 RMS 0.000013853 Search for a saddle point. Step number 31 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 23 24 26 27 28 29 30 31 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 0 Eigenvalues --- -0.08283 0.00023 0.00160 0.00779 0.01453 Eigenvalues --- 0.02173 0.04247 0.04478 0.04556 0.04566 Eigenvalues --- 0.04615 0.07929 0.08934 0.08979 0.10529 Eigenvalues --- 0.10563 0.11274 0.11645 0.12335 0.12841 Eigenvalues --- 0.13202 0.14825 0.16450 0.25347 0.25878 Eigenvalues --- 0.25921 0.26050 0.26085 0.26188 0.27551 Eigenvalues --- 0.27596 0.28049 0.36781 0.39358 0.45975 Eigenvalues --- 0.58996 Eigenvectors required to have negative eigenvalues: A7 D12 D3 D14 D1 1 0.54230 0.44107 0.38138 0.36758 0.31844 D11 A8 R2 D13 A9 1 0.18103 -0.17918 -0.12278 0.10754 -0.08806 RFO step: Lambda0=3.372960358D-08 Lambda=-1.44016263D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264387 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R2 2.62604 -0.00007 0.00000 -0.00015 -0.00015 2.62589 R3 2.81608 0.00002 0.00000 0.00009 0.00009 2.81618 R4 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R5 2.65139 0.00001 0.00000 0.00008 0.00008 2.65147 R6 2.80640 0.00000 0.00000 0.00000 0.00000 2.80640 R7 1.89897 0.00000 0.00000 0.00002 0.00002 1.89899 R8 2.07691 0.00000 0.00000 0.00001 0.00001 2.07692 R9 2.07579 0.00000 0.00000 -0.00001 -0.00001 2.07578 R10 2.07805 0.00000 0.00000 -0.00002 -0.00002 2.07803 R11 2.07689 0.00000 0.00000 -0.00001 -0.00001 2.07688 R12 2.07544 0.00000 0.00000 0.00005 0.00005 2.07548 R13 2.07957 0.00000 0.00000 -0.00002 -0.00002 2.07955 A1 2.12144 -0.00002 0.00000 -0.00026 -0.00026 2.12118 A2 2.02910 0.00001 0.00000 0.00012 0.00012 2.02922 A3 2.10460 0.00001 0.00000 0.00010 0.00010 2.10470 A4 2.14679 0.00001 0.00000 0.00007 0.00007 2.14686 A5 2.05737 -0.00001 0.00000 -0.00017 -0.00017 2.05720 A6 2.07882 0.00000 0.00000 0.00010 0.00010 2.07891 A7 1.62040 0.00005 0.00000 -0.00013 -0.00013 1.62027 A8 2.19421 -0.00003 0.00000 0.00002 0.00002 2.19423 A9 2.18294 -0.00002 0.00000 -0.00005 -0.00005 2.18289 A10 1.96864 0.00000 0.00000 -0.00004 -0.00004 1.96860 A11 1.93991 0.00000 0.00000 0.00006 0.00006 1.93997 A12 1.92968 0.00000 0.00000 -0.00003 -0.00003 1.92966 A13 1.87348 0.00000 0.00000 -0.00002 -0.00002 1.87346 A14 1.87046 0.00000 0.00000 0.00004 0.00004 1.87049 A15 1.87766 0.00000 0.00000 -0.00001 -0.00001 1.87765 A16 1.96081 0.00000 0.00000 0.00012 0.00012 1.96093 A17 1.94146 0.00000 0.00000 -0.00012 -0.00012 1.94134 A18 1.93778 0.00000 0.00000 0.00001 0.00001 1.93780 A19 1.87993 0.00000 0.00000 -0.00007 -0.00007 1.87987 A20 1.86577 0.00000 0.00000 0.00006 0.00006 1.86583 A21 1.87394 0.00000 0.00000 -0.00001 -0.00001 1.87393 D1 2.03046 0.00000 0.00000 -0.00008 -0.00008 2.03038 D2 -0.37987 0.00000 0.00000 0.00013 0.00013 -0.37974 D3 -1.37281 0.00000 0.00000 -0.00026 -0.00026 -1.37307 D4 2.50005 0.00000 0.00000 -0.00005 -0.00005 2.50000 D5 3.00459 -0.00001 0.00000 -0.00263 -0.00263 3.00196 D6 -1.17348 0.00000 0.00000 -0.00264 -0.00264 -1.17612 D7 0.91060 0.00000 0.00000 -0.00263 -0.00263 0.90798 D8 0.11137 -0.00001 0.00000 -0.00240 -0.00240 0.10897 D9 2.21649 0.00000 0.00000 -0.00241 -0.00241 2.21408 D10 -1.98261 0.00000 0.00000 -0.00240 -0.00240 -1.98501 D11 -0.89026 0.00001 0.00000 0.00020 0.00020 -0.89006 D12 1.52721 0.00001 0.00000 0.00003 0.00003 1.52724 D13 2.22927 0.00001 0.00000 -0.00007 -0.00007 2.22920 D14 -1.63645 0.00001 0.00000 -0.00023 -0.00023 -1.63668 D15 -2.74697 0.00000 0.00000 -0.00556 -0.00556 -2.75254 D16 -0.63790 0.00000 0.00000 -0.00565 -0.00565 -0.64355 D17 1.44786 0.00000 0.00000 -0.00574 -0.00574 1.44213 D18 0.41556 0.00000 0.00000 -0.00532 -0.00532 0.41024 D19 2.52463 0.00000 0.00000 -0.00541 -0.00541 2.51923 D20 -1.67279 0.00000 0.00000 -0.00549 -0.00549 -1.67828 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010158 0.001800 NO RMS Displacement 0.002644 0.001200 NO Predicted change in Energy=-5.514287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969068 0.669303 -0.120561 2 6 0 1.018155 0.718066 0.254887 3 1 0 -1.775413 1.235037 0.335726 4 1 0 0.852941 0.749998 1.324972 5 7 0 0.139771 1.299780 -0.671790 6 1 0 0.177596 2.254713 -0.982436 7 6 0 -1.255974 -0.761564 -0.422509 8 1 0 -0.458365 -1.241656 -1.006684 9 1 0 -1.381752 -1.343914 0.500343 10 1 0 -2.184982 -0.854934 -1.003412 11 6 0 2.219057 -0.001258 -0.240968 12 1 0 2.521560 0.331996 -1.243621 13 1 0 3.075213 0.143360 0.431594 14 1 0 2.031943 -1.083706 -0.306456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022967 0.000000 3 H 1.085561 2.842149 0.000000 4 H 2.327186 1.083235 2.849932 0.000000 5 N 1.389561 1.403096 2.164996 2.190418 0.000000 6 H 2.138036 2.144479 2.567399 2.836264 1.004903 7 C 1.490257 2.796396 2.197988 3.128264 2.501876 8 H 2.167440 2.759018 3.109773 3.335091 2.632265 9 H 2.146828 3.173572 2.614011 3.171488 3.267728 10 H 2.140367 3.783878 2.515753 4.150441 3.187043 11 C 3.260106 1.485081 4.220993 2.209712 2.490329 12 H 3.682326 2.157499 4.666240 3.091389 2.633726 13 H 4.115544 2.143129 4.972879 2.470755 3.342392 14 H 3.480470 2.142255 4.503879 2.722880 3.065093 6 7 8 9 10 6 H 0.000000 7 C 3.386233 0.000000 8 H 3.553820 1.099059 0.000000 9 H 4.192890 1.098457 1.770376 0.000000 10 H 3.905397 1.099646 1.769398 1.773573 0.000000 11 C 3.131572 3.561862 3.048523 3.913833 4.550345 12 H 3.042897 4.017445 3.378235 4.591942 4.859839 13 H 3.854021 4.506392 4.058706 4.699069 5.543058 14 H 3.878221 3.305699 2.591699 3.517377 4.280250 11 12 13 14 11 C 0.000000 12 H 1.099036 0.000000 13 H 1.098298 1.774391 0.000000 14 H 1.100452 1.766980 1.771673 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 6 0 -1.155013 0.491932 0.195384 2 6 0 0.840110 0.285727 0.458746 3 1 0 -1.857166 1.148568 0.699620 4 1 0 0.739413 0.324337 1.536599 5 7 0 -0.007520 0.985138 -0.413622 6 1 0 0.133347 1.931682 -0.720284 7 6 0 -1.636374 -0.887515 -0.098358 8 1 0 -0.939106 -1.456444 -0.729284 9 1 0 -1.783633 -1.461319 0.826667 10 1 0 -2.600299 -0.855885 -0.626629 11 6 0 1.911503 -0.572340 -0.108090 12 1 0 2.197978 -0.266813 -1.124194 13 1 0 2.814785 -0.545161 0.516091 14 1 0 1.585970 -1.621756 -0.169315 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9906302 3.5338348 2.8910409 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 117.4586007585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 -0.000106 -0.000027 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851156250148E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0046 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 6 -0.000037123 0.000005324 -0.000009856 2 6 -0.000003309 0.000014411 -0.000015598 3 1 -0.000008703 -0.000012867 0.000005438 4 1 0.000000554 -0.000001910 0.000004072 5 7 0.000038260 -0.000021795 0.000006677 6 1 -0.000000840 -0.000004113 0.000004437 7 6 0.000004452 0.000018646 0.000007077 8 1 0.000002223 0.000004328 -0.000000724 9 1 0.000002734 0.000001878 0.000001624 10 1 -0.000000407 -0.000002250 0.000000072 11 6 0.000003231 -0.000002153 -0.000002676 12 1 0.000000672 0.000000618 0.000000694 13 1 -0.000001805 0.000000269 0.000000253 14 1 0.000000064 -0.000000386 -0.000001491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038260 RMS 0.000010654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026168 RMS 0.000008282 Search for a saddle point. Step number 32 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 23 24 26 27 28 29 30 31 32 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 0 0 Eigenvalues --- -0.08208 0.00028 0.00108 0.00730 0.01447 Eigenvalues --- 0.02150 0.04251 0.04478 0.04556 0.04565 Eigenvalues --- 0.04615 0.07926 0.08915 0.08987 0.10529 Eigenvalues --- 0.10563 0.11273 0.11639 0.12335 0.12843 Eigenvalues --- 0.13162 0.14825 0.16454 0.25347 0.25878 Eigenvalues --- 0.25922 0.26051 0.26085 0.26189 0.27552 Eigenvalues --- 0.27596 0.28045 0.36796 0.39360 0.45990 Eigenvalues --- 0.58996 Eigenvectors required to have negative eigenvalues: A7 D12 D3 D14 D1 1 0.54473 0.43905 0.38554 0.36058 0.32009 D11 A8 R2 D13 A9 1 0.18313 -0.18215 -0.12306 0.10466 -0.09064 RFO step: Lambda0=4.570098557D-09 Lambda=-4.27459894D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099194 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R2 2.62589 0.00002 0.00000 0.00009 0.00009 2.62598 R3 2.81618 -0.00003 0.00000 -0.00005 -0.00005 2.81613 R4 2.04702 0.00000 0.00000 0.00001 0.00001 2.04703 R5 2.65147 -0.00001 0.00000 -0.00001 -0.00001 2.65145 R6 2.80640 0.00000 0.00000 0.00001 0.00001 2.80640 R7 1.89899 -0.00001 0.00000 0.00001 0.00001 1.89900 R8 2.07692 0.00000 0.00000 0.00001 0.00001 2.07693 R9 2.07578 0.00000 0.00000 0.00001 0.00001 2.07580 R10 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R11 2.07688 0.00000 0.00000 0.00000 0.00000 2.07688 R12 2.07548 0.00000 0.00000 -0.00002 -0.00002 2.07546 R13 2.07955 0.00000 0.00000 0.00001 0.00001 2.07956 A1 2.12118 0.00003 0.00000 0.00021 0.00021 2.12139 A2 2.02922 -0.00001 0.00000 -0.00005 -0.00005 2.02917 A3 2.10470 -0.00002 0.00000 -0.00010 -0.00010 2.10459 A4 2.14686 0.00000 0.00000 0.00000 0.00000 2.14687 A5 2.05720 0.00000 0.00000 0.00005 0.00005 2.05725 A6 2.07891 0.00000 0.00000 -0.00005 -0.00005 2.07886 A7 1.62027 0.00002 0.00000 0.00003 0.00003 1.62030 A8 2.19423 -0.00001 0.00000 -0.00013 -0.00013 2.19410 A9 2.18289 -0.00001 0.00000 -0.00008 -0.00008 2.18281 A10 1.96860 -0.00001 0.00000 -0.00006 -0.00006 1.96853 A11 1.93997 0.00000 0.00000 0.00000 0.00000 1.93997 A12 1.92966 0.00001 0.00000 0.00007 0.00007 1.92973 A13 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A14 1.87049 0.00000 0.00000 0.00001 0.00001 1.87050 A15 1.87765 0.00000 0.00000 -0.00001 -0.00001 1.87764 A16 1.96093 0.00000 0.00000 -0.00004 -0.00004 1.96089 A17 1.94134 0.00000 0.00000 0.00003 0.00003 1.94137 A18 1.93780 0.00000 0.00000 -0.00001 -0.00001 1.93779 A19 1.87987 0.00000 0.00000 0.00003 0.00003 1.87989 A20 1.86583 0.00000 0.00000 -0.00002 -0.00002 1.86581 A21 1.87393 0.00000 0.00000 0.00001 0.00001 1.87394 D1 2.03038 0.00000 0.00000 -0.00006 -0.00006 2.03032 D2 -0.37974 0.00000 0.00000 0.00014 0.00014 -0.37960 D3 -1.37307 0.00001 0.00000 0.00021 0.00021 -1.37286 D4 2.50000 0.00000 0.00000 0.00041 0.00041 2.50041 D5 3.00196 0.00000 0.00000 -0.00095 -0.00095 3.00101 D6 -1.17612 0.00000 0.00000 -0.00100 -0.00100 -1.17712 D7 0.90798 0.00000 0.00000 -0.00097 -0.00097 0.90700 D8 0.10897 0.00000 0.00000 -0.00125 -0.00125 0.10772 D9 2.21408 -0.00001 0.00000 -0.00130 -0.00130 2.21278 D10 -1.98501 0.00000 0.00000 -0.00127 -0.00127 -1.98628 D11 -0.89006 0.00000 0.00000 -0.00009 -0.00009 -0.89015 D12 1.52724 0.00000 0.00000 -0.00032 -0.00032 1.52693 D13 2.22920 0.00000 0.00000 -0.00009 -0.00009 2.22911 D14 -1.63668 0.00000 0.00000 -0.00032 -0.00032 -1.63700 D15 -2.75254 0.00000 0.00000 0.00193 0.00193 -2.75061 D16 -0.64355 0.00000 0.00000 0.00196 0.00196 -0.64159 D17 1.44213 0.00000 0.00000 0.00199 0.00199 1.44412 D18 0.41024 0.00000 0.00000 0.00194 0.00194 0.41218 D19 2.51923 0.00000 0.00000 0.00196 0.00196 2.52119 D20 -1.67828 0.00000 0.00000 0.00200 0.00200 -1.67628 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003001 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-1.908806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969158 0.669399 -0.120811 2 6 0 1.018097 0.718235 0.254772 3 1 0 -1.775603 1.235069 0.335352 4 1 0 0.852852 0.750498 1.324847 5 7 0 0.139792 1.299729 -0.672107 6 1 0 0.177599 2.254651 -0.982799 7 6 0 -1.255805 -0.761585 -0.422308 8 1 0 -0.458542 -1.241381 -1.007212 9 1 0 -1.380405 -1.343890 0.500741 10 1 0 -2.185343 -0.855459 -1.002274 11 6 0 2.218944 -0.001318 -0.240897 12 1 0 2.522582 0.333042 -1.242841 13 1 0 3.074585 0.141773 0.432631 14 1 0 2.031086 -1.083542 -0.308009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.023025 0.000000 3 H 1.085551 2.842248 0.000000 4 H 2.327278 1.083239 2.850032 0.000000 5 N 1.389609 1.403089 2.165154 2.190418 0.000000 6 H 2.138013 2.144433 2.567502 2.836137 1.004905 7 C 1.490229 2.796236 2.197924 3.128159 2.501821 8 H 2.167375 2.759196 3.109651 3.335541 2.632022 9 H 2.146808 3.172644 2.614301 3.170654 3.267307 10 H 2.140391 3.784007 2.515440 4.150327 3.187491 11 C 3.260103 1.485085 4.221033 2.209749 2.490289 12 H 3.682979 2.157474 4.666770 3.091163 2.633992 13 H 4.115403 2.143148 4.972834 2.470363 3.342801 14 H 3.479843 2.142257 4.503416 2.723629 3.064236 6 7 8 9 10 6 H 0.000000 7 C 3.386219 0.000000 8 H 3.553521 1.099065 0.000000 9 H 4.192585 1.098464 1.770384 0.000000 10 H 3.905977 1.099643 1.769407 1.773568 0.000000 11 C 3.131598 3.561572 3.048594 3.912523 4.550494 12 H 3.042885 4.018419 3.379561 4.591894 4.861581 13 H 3.854896 4.505469 4.058232 4.696676 5.542587 14 H 3.877407 3.304599 2.590762 3.515697 4.279288 11 12 13 14 11 C 0.000000 12 H 1.099039 0.000000 13 H 1.098288 1.774401 0.000000 14 H 1.100455 1.766972 1.771675 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 6 0 -1.155108 0.491948 0.195309 2 6 0 0.840066 0.285793 0.458773 3 1 0 -1.857397 1.148391 0.699584 4 1 0 0.739367 0.324464 1.536628 5 7 0 -0.007535 0.985175 -0.413636 6 1 0 0.133290 1.931790 -0.720106 7 6 0 -1.636165 -0.887593 -0.098346 8 1 0 -0.939223 -1.456001 -0.730112 9 1 0 -1.782236 -1.461737 0.826665 10 1 0 -2.600624 -0.856302 -0.625655 11 6 0 1.911412 -0.572328 -0.108079 12 1 0 2.199193 -0.265596 -1.123452 13 1 0 2.814037 -0.546745 0.517103 14 1 0 1.585108 -1.621399 -0.171146 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900498 3.5341988 2.8912182 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 117.4595054478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000007 -0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851156056087E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 1.0046 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 6 0.000009503 0.000017161 -0.000012213 2 6 0.000006011 0.000008172 -0.000002523 3 1 0.000002305 0.000002723 -0.000000594 4 1 -0.000000302 -0.000005846 -0.000000529 5 7 -0.000019213 -0.000017978 0.000014857 6 1 0.000000202 -0.000002906 0.000000252 7 6 -0.000000020 -0.000002756 0.000001259 8 1 -0.000000199 -0.000000697 -0.000000788 9 1 0.000000670 0.000000113 -0.000000095 10 1 0.000000374 -0.000000094 -0.000000186 11 6 0.000000142 0.000002171 0.000000808 12 1 0.000000367 0.000000054 -0.000000084 13 1 -0.000000288 0.000000028 0.000000310 14 1 0.000000448 -0.000000145 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019213 RMS 0.000006229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022549 RMS 0.000004217 Search for a saddle point. Step number 33 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 23 24 26 27 28 29 30 31 32 33 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 0 0 0 Eigenvalues --- -0.08111 0.00012 0.00096 0.00688 0.01444 Eigenvalues --- 0.02144 0.04248 0.04479 0.04556 0.04565 Eigenvalues --- 0.04615 0.07929 0.08898 0.08998 0.10530 Eigenvalues --- 0.10564 0.11273 0.11638 0.12335 0.12848 Eigenvalues --- 0.13140 0.14825 0.16467 0.25347 0.25878 Eigenvalues --- 0.25922 0.26053 0.26086 0.26189 0.27556 Eigenvalues --- 0.27596 0.28043 0.36833 0.39367 0.46010 Eigenvalues --- 0.59002 Eigenvectors required to have negative eigenvalues: A7 D12 D3 D14 D1 1 0.54651 0.43414 0.39019 0.34939 0.32029 D11 A8 R2 D13 A9 1 0.18672 -0.18658 -0.12251 0.10197 -0.09490 RFO step: Lambda0=4.037218428D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096415 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R2 2.62598 -0.00002 0.00000 -0.00005 -0.00005 2.62593 R3 2.81613 0.00000 0.00000 0.00002 0.00002 2.81615 R4 2.04703 0.00000 0.00000 0.00000 0.00000 2.04702 R5 2.65145 0.00000 0.00000 0.00005 0.00005 2.65151 R6 2.80640 0.00000 0.00000 0.00000 0.00000 2.80640 R7 1.89900 0.00000 0.00000 0.00001 0.00001 1.89901 R8 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R9 2.07580 0.00000 0.00000 0.00000 0.00000 2.07579 R10 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R11 2.07688 0.00000 0.00000 0.00001 0.00001 2.07689 R12 2.07546 0.00000 0.00000 -0.00001 -0.00001 2.07545 R13 2.07956 0.00000 0.00000 0.00001 0.00001 2.07957 A1 2.12139 0.00000 0.00000 -0.00008 -0.00008 2.12131 A2 2.02917 0.00000 0.00000 0.00004 0.00004 2.02922 A3 2.10459 0.00000 0.00000 0.00003 0.00003 2.10462 A4 2.14687 0.00000 0.00000 0.00006 0.00006 2.14692 A5 2.05725 0.00000 0.00000 -0.00001 -0.00001 2.05723 A6 2.07886 0.00000 0.00000 -0.00004 -0.00004 2.07882 A7 1.62030 0.00001 0.00000 -0.00009 -0.00009 1.62021 A8 2.19410 -0.00001 0.00000 -0.00009 -0.00009 2.19401 A9 2.18281 0.00000 0.00000 -0.00010 -0.00010 2.18271 A10 1.96853 0.00000 0.00000 0.00001 0.00001 1.96855 A11 1.93997 0.00000 0.00000 0.00000 0.00000 1.93997 A12 1.92973 0.00000 0.00000 -0.00001 -0.00001 1.92971 A13 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A14 1.87050 0.00000 0.00000 -0.00002 -0.00002 1.87049 A15 1.87764 0.00000 0.00000 0.00001 0.00001 1.87765 A16 1.96089 0.00000 0.00000 -0.00005 -0.00005 1.96083 A17 1.94137 0.00000 0.00000 0.00005 0.00005 1.94142 A18 1.93779 0.00000 0.00000 0.00001 0.00001 1.93780 A19 1.87989 0.00000 0.00000 0.00003 0.00003 1.87992 A20 1.86581 0.00000 0.00000 -0.00003 -0.00003 1.86578 A21 1.87394 0.00000 0.00000 0.00000 0.00000 1.87394 D1 2.03032 0.00000 0.00000 -0.00023 -0.00023 2.03009 D2 -0.37960 0.00000 0.00000 0.00010 0.00010 -0.37950 D3 -1.37286 0.00000 0.00000 -0.00026 -0.00026 -1.37312 D4 2.50041 0.00000 0.00000 0.00007 0.00007 2.50048 D5 3.00101 0.00000 0.00000 -0.00040 -0.00040 3.00061 D6 -1.17712 0.00000 0.00000 -0.00039 -0.00039 -1.17751 D7 0.90700 0.00000 0.00000 -0.00038 -0.00038 0.90663 D8 0.10772 0.00000 0.00000 -0.00035 -0.00035 0.10737 D9 2.21278 0.00000 0.00000 -0.00034 -0.00034 2.21244 D10 -1.98628 0.00000 0.00000 -0.00033 -0.00033 -1.98661 D11 -0.89015 0.00001 0.00000 0.00012 0.00012 -0.89003 D12 1.52693 0.00000 0.00000 -0.00020 -0.00020 1.52672 D13 2.22911 0.00000 0.00000 0.00001 0.00001 2.22912 D14 -1.63700 0.00000 0.00000 -0.00031 -0.00031 -1.63731 D15 -2.75061 0.00000 0.00000 0.00212 0.00212 -2.74848 D16 -0.64159 0.00000 0.00000 0.00215 0.00215 -0.63944 D17 1.44412 0.00000 0.00000 0.00219 0.00219 1.44631 D18 0.41218 0.00000 0.00000 0.00222 0.00222 0.41440 D19 2.52119 0.00000 0.00000 0.00226 0.00226 2.52345 D20 -1.67628 0.00000 0.00000 0.00229 0.00229 -1.67399 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003362 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-1.909456D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969077 0.669330 -0.120910 2 6 0 1.018100 0.718437 0.254603 3 1 0 -1.775412 1.235160 0.335260 4 1 0 0.852848 0.750979 1.324667 5 7 0 0.139751 1.299546 -0.672518 6 1 0 0.177433 2.254444 -0.983322 7 6 0 -1.255815 -0.761719 -0.422067 8 1 0 -0.458848 -1.241565 -1.007332 9 1 0 -1.379906 -1.343908 0.501122 10 1 0 -2.185646 -0.855700 -1.001542 11 6 0 2.218968 -0.001225 -0.240849 12 1 0 2.523841 0.334411 -1.241997 13 1 0 3.074018 0.140248 0.433759 14 1 0 2.030426 -1.083219 -0.309788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022942 0.000000 3 H 1.085555 2.842045 0.000000 4 H 2.327181 1.083238 2.849756 0.000000 5 N 1.389583 1.403117 2.165089 2.190474 0.000000 6 H 2.137949 2.144411 2.567334 2.836089 1.004912 7 C 1.490240 2.796325 2.197965 3.128225 2.501828 8 H 2.167394 2.759613 3.109672 3.336015 2.632046 9 H 2.146819 3.172456 2.614484 3.170485 3.267207 10 H 2.140390 3.784151 2.515358 4.150315 3.187603 11 C 3.260009 1.485082 4.220856 2.209736 2.490279 12 H 3.683678 2.157439 4.667191 3.090875 2.634327 13 H 4.115118 2.143174 4.972475 2.469879 3.343313 14 H 3.479098 2.142266 4.502818 2.724411 3.063298 6 7 8 9 10 6 H 0.000000 7 C 3.386214 0.000000 8 H 3.553521 1.099065 0.000000 9 H 4.192495 1.098463 1.770383 0.000000 10 H 3.906081 1.099641 1.769394 1.773574 0.000000 11 C 3.131641 3.561644 3.049039 3.912189 4.550759 12 H 3.042873 4.019899 3.381598 4.592871 4.863482 13 H 3.855923 4.504823 4.057991 4.695178 5.542207 14 H 3.876497 3.303839 2.590005 3.515096 4.278499 11 12 13 14 11 C 0.000000 12 H 1.099043 0.000000 13 H 1.098280 1.774416 0.000000 14 H 1.100460 1.766960 1.771671 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 6 0 -1.155005 0.491938 0.195355 2 6 0 0.840093 0.285812 0.458771 3 1 0 -1.857125 1.148453 0.699783 4 1 0 0.739388 0.324482 1.536624 5 7 0 -0.007518 0.985131 -0.413723 6 1 0 0.133269 1.931809 -0.720038 7 6 0 -1.636256 -0.887539 -0.098342 8 1 0 -0.939662 -1.455848 -0.730580 9 1 0 -1.781886 -1.461868 0.826622 10 1 0 -2.600969 -0.856095 -0.625172 11 6 0 1.911403 -0.572367 -0.108058 12 1 0 2.200674 -0.264289 -1.122605 13 1 0 2.813276 -0.548577 0.518264 14 1 0 1.584257 -1.621053 -0.173201 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9901302 3.5341478 2.8912354 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 117.4595617246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000007 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851156080718E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0046 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 6 -0.000012210 -0.000011828 0.000009810 2 6 -0.000008361 -0.000004933 0.000002836 3 1 -0.000004123 -0.000005178 0.000002411 4 1 0.000000881 0.000003475 0.000000854 5 7 0.000024783 0.000010287 -0.000015295 6 1 0.000000712 0.000000823 0.000001139 7 6 0.000000133 0.000005786 -0.000000076 8 1 0.000001260 0.000002140 0.000000734 9 1 -0.000000280 0.000000574 0.000000422 10 1 -0.000000409 -0.000001012 -0.000000087 11 6 -0.000001798 -0.000000578 -0.000002367 12 1 -0.000000185 -0.000000591 -0.000000385 13 1 -0.000000758 0.000000991 -0.000000103 14 1 0.000000353 0.000000043 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024783 RMS 0.000006096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022033 RMS 0.000004336 Search for a saddle point. Step number 34 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 23 24 26 27 28 29 30 31 32 33 34 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 0 0 0 0 Eigenvalues --- -0.08090 0.00032 0.00096 0.00673 0.01447 Eigenvalues --- 0.02143 0.04237 0.04479 0.04556 0.04565 Eigenvalues --- 0.04616 0.07941 0.08891 0.09009 0.10530 Eigenvalues --- 0.10564 0.11275 0.11642 0.12334 0.12852 Eigenvalues --- 0.13138 0.14825 0.16477 0.25347 0.25879 Eigenvalues --- 0.25923 0.26055 0.26086 0.26189 0.27560 Eigenvalues --- 0.27596 0.28043 0.36874 0.39375 0.46033 Eigenvalues --- 0.59010 Eigenvectors required to have negative eigenvalues: A7 D12 D3 D14 D1 1 0.54757 0.43120 0.39221 0.34438 0.32026 A8 D11 R2 D13 A9 1 -0.18891 0.18820 -0.12205 0.10138 -0.09709 RFO step: Lambda0=2.257886079D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062572 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05140 R2 2.62593 0.00002 0.00000 0.00003 0.00003 2.62596 R3 2.81615 -0.00001 0.00000 -0.00001 -0.00001 2.81613 R4 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R5 2.65151 0.00000 0.00000 -0.00003 -0.00003 2.65148 R6 2.80640 0.00000 0.00000 0.00000 0.00000 2.80640 R7 1.89901 0.00000 0.00000 -0.00001 -0.00001 1.89900 R8 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R9 2.07579 0.00000 0.00000 0.00000 0.00000 2.07580 R10 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R11 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R12 2.07545 0.00000 0.00000 0.00001 0.00001 2.07546 R13 2.07957 0.00000 0.00000 -0.00001 -0.00001 2.07956 A1 2.12131 0.00001 0.00000 0.00007 0.00007 2.12138 A2 2.02922 0.00000 0.00000 -0.00003 -0.00003 2.02919 A3 2.10462 -0.00001 0.00000 -0.00003 -0.00003 2.10459 A4 2.14692 0.00000 0.00000 -0.00001 -0.00001 2.14691 A5 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A6 2.07882 0.00000 0.00000 0.00001 0.00001 2.07883 A7 1.62021 -0.00001 0.00000 0.00004 0.00004 1.62025 A8 2.19401 0.00001 0.00000 0.00002 0.00002 2.19404 A9 2.18271 0.00000 0.00000 0.00003 0.00003 2.18273 A10 1.96855 0.00000 0.00000 -0.00002 -0.00002 1.96853 A11 1.93997 0.00000 0.00000 0.00000 0.00000 1.93997 A12 1.92971 0.00000 0.00000 0.00002 0.00002 1.92973 A13 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A14 1.87049 0.00000 0.00000 0.00001 0.00001 1.87050 A15 1.87765 0.00000 0.00000 -0.00001 -0.00001 1.87765 A16 1.96083 0.00000 0.00000 0.00003 0.00003 1.96087 A17 1.94142 0.00000 0.00000 -0.00004 -0.00004 1.94138 A18 1.93780 0.00000 0.00000 0.00000 0.00000 1.93780 A19 1.87992 0.00000 0.00000 -0.00002 -0.00002 1.87990 A20 1.86578 0.00000 0.00000 0.00002 0.00002 1.86580 A21 1.87394 0.00000 0.00000 0.00000 0.00000 1.87394 D1 2.03009 0.00000 0.00000 0.00009 0.00009 2.03018 D2 -0.37950 0.00000 0.00000 -0.00001 -0.00001 -0.37952 D3 -1.37312 0.00000 0.00000 0.00013 0.00013 -1.37299 D4 2.50048 0.00000 0.00000 0.00003 0.00003 2.50051 D5 3.00061 0.00000 0.00000 0.00017 0.00017 3.00078 D6 -1.17751 0.00000 0.00000 0.00016 0.00016 -1.17735 D7 0.90663 0.00000 0.00000 0.00016 0.00016 0.90679 D8 0.10737 0.00000 0.00000 0.00012 0.00012 0.10749 D9 2.21244 0.00000 0.00000 0.00010 0.00010 2.21254 D10 -1.98661 0.00000 0.00000 0.00011 0.00011 -1.98651 D11 -0.89003 0.00000 0.00000 -0.00004 -0.00004 -0.89007 D12 1.52672 0.00000 0.00000 0.00006 0.00006 1.52678 D13 2.22912 0.00000 0.00000 0.00001 0.00001 2.22912 D14 -1.63731 0.00000 0.00000 0.00011 0.00011 -1.63721 D15 -2.74848 0.00000 0.00000 -0.00141 -0.00141 -2.74990 D16 -0.63944 0.00000 0.00000 -0.00144 -0.00144 -0.64088 D17 1.44631 0.00000 0.00000 -0.00146 -0.00146 1.44485 D18 0.41440 0.00000 0.00000 -0.00146 -0.00146 0.41295 D19 2.52345 0.00000 0.00000 -0.00148 -0.00148 2.52197 D20 -1.67399 0.00000 0.00000 -0.00150 -0.00150 -1.67550 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002280 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-3.109403D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969120 0.669381 -0.120867 2 6 0 1.018086 0.718313 0.254709 3 1 0 -1.775510 1.235103 0.335331 4 1 0 0.852827 0.750671 1.324779 5 7 0 0.139786 1.299652 -0.672293 6 1 0 0.177542 2.254586 -0.982970 7 6 0 -1.255805 -0.761626 -0.422240 8 1 0 -0.458699 -1.241402 -1.007376 9 1 0 -1.380098 -1.343913 0.500861 10 1 0 -2.185510 -0.855555 -1.001927 11 6 0 2.218942 -0.001293 -0.240858 12 1 0 2.523017 0.333486 -1.242533 13 1 0 3.074369 0.141259 0.433051 14 1 0 2.030854 -1.083440 -0.308582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022977 0.000000 3 H 1.085553 2.842138 0.000000 4 H 2.327227 1.083239 2.849883 0.000000 5 N 1.389599 1.403103 2.165140 2.190457 0.000000 6 H 2.137973 2.144411 2.567425 2.836101 1.004909 7 C 1.490233 2.796258 2.197939 3.128170 2.501813 8 H 2.167375 2.759389 3.109651 3.335775 2.631999 9 H 2.146812 3.172483 2.614398 3.170501 3.267228 10 H 2.140397 3.784074 2.515395 4.150302 3.187566 11 C 3.260051 1.485084 4.220937 2.209738 2.490278 12 H 3.683202 2.157463 4.666895 3.091063 2.634093 13 H 4.115281 2.143152 4.972662 2.470185 3.342969 14 H 3.479577 2.142267 4.503184 2.723890 3.063911 6 7 8 9 10 6 H 0.000000 7 C 3.386212 0.000000 8 H 3.553495 1.099066 0.000000 9 H 4.192516 1.098464 1.770385 0.000000 10 H 3.906065 1.099641 1.769402 1.773571 0.000000 11 C 3.131618 3.561582 3.048799 3.912270 4.550624 12 H 3.042902 4.018911 3.380266 4.592102 4.862298 13 H 3.855240 4.505234 4.058220 4.696021 5.542484 14 H 3.877109 3.304331 2.590586 3.515343 4.279063 11 12 13 14 11 C 0.000000 12 H 1.099041 0.000000 13 H 1.098286 1.774407 0.000000 14 H 1.100457 1.766966 1.771675 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 6 0 -1.155061 0.491945 0.195331 2 6 0 0.840068 0.285805 0.458773 3 1 0 -1.857269 1.148401 0.699706 4 1 0 0.739367 0.324462 1.536628 5 7 0 -0.007530 0.985152 -0.413689 6 1 0 0.133274 1.931812 -0.720039 7 6 0 -1.636193 -0.887570 -0.098346 8 1 0 -0.939431 -1.455889 -0.730393 9 1 0 -1.781973 -1.461828 0.826640 10 1 0 -2.600806 -0.856232 -0.625366 11 6 0 1.911399 -0.572343 -0.108067 12 1 0 2.199691 -0.265156 -1.123160 13 1 0 2.813765 -0.547366 0.517507 14 1 0 1.584811 -1.621285 -0.171843 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900680 3.5342087 2.8912516 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 117.4596582615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000007 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.851156049413E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 1.0046 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 6 0.000000560 -0.000000100 0.000000418 2 6 0.000000036 -0.000000540 0.000001294 3 1 0.000000230 0.000000373 0.000000048 4 1 0.000000112 0.000000037 -0.000000155 5 7 -0.000000692 0.000000382 -0.000000987 6 1 0.000000199 -0.000000123 0.000000029 7 6 -0.000000071 -0.000000245 -0.000000223 8 1 -0.000000014 -0.000000093 -0.000000056 9 1 -0.000000014 0.000000084 -0.000000007 10 1 0.000000000 -0.000000109 -0.000000075 11 6 -0.000000361 0.000000251 -0.000000170 12 1 0.000000016 -0.000000055 -0.000000082 13 1 -0.000000131 0.000000129 0.000000052 14 1 0.000000130 0.000000011 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001294 RMS 0.000000338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000232 Search for a saddle point. Step number 35 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 23 24 26 27 28 29 30 31 32 33 34 35 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 0 0 0 0 0 Eigenvalues --- -0.08118 0.00029 0.00098 0.00674 0.01449 Eigenvalues --- 0.02145 0.04235 0.04479 0.04557 0.04565 Eigenvalues --- 0.04616 0.07953 0.08895 0.09020 0.10530 Eigenvalues --- 0.10565 0.11276 0.11648 0.12334 0.12854 Eigenvalues --- 0.13141 0.14823 0.16485 0.25347 0.25879 Eigenvalues --- 0.25924 0.26056 0.26086 0.26190 0.27563 Eigenvalues --- 0.27598 0.28044 0.36903 0.39379 0.46052 Eigenvalues --- 0.59024 Eigenvectors required to have negative eigenvalues: A7 D12 D3 D14 D1 1 0.54822 0.42998 0.39352 0.34386 0.32061 A8 D11 R2 D13 A9 1 -0.18921 0.18656 -0.12222 0.10043 -0.09697 RFO step: Lambda0=2.884671668D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 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 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R2 2.62596 0.00000 0.00000 0.00000 0.00000 2.62596 R3 2.81613 0.00000 0.00000 0.00000 0.00000 2.81613 R4 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R5 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R6 2.80640 0.00000 0.00000 0.00000 0.00000 2.80640 R7 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 R8 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R9 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 R10 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R11 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R12 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R13 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A1 2.12138 0.00000 0.00000 -0.00001 -0.00001 2.12137 A2 2.02919 0.00000 0.00000 0.00000 0.00000 2.02919 A3 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A4 2.14691 0.00000 0.00000 0.00000 0.00000 2.14692 A5 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A6 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A7 1.62025 0.00000 0.00000 0.00000 0.00000 1.62025 A8 2.19404 0.00000 0.00000 0.00000 0.00000 2.19404 A9 2.18273 0.00000 0.00000 0.00000 0.00000 2.18273 A10 1.96853 0.00000 0.00000 0.00000 0.00000 1.96853 A11 1.93997 0.00000 0.00000 0.00000 0.00000 1.93997 A12 1.92973 0.00000 0.00000 0.00000 0.00000 1.92973 A13 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A14 1.87050 0.00000 0.00000 0.00000 0.00000 1.87050 A15 1.87765 0.00000 0.00000 0.00000 0.00000 1.87765 A16 1.96087 0.00000 0.00000 0.00000 0.00000 1.96087 A17 1.94138 0.00000 0.00000 0.00000 0.00000 1.94138 A18 1.93780 0.00000 0.00000 0.00000 0.00000 1.93781 A19 1.87990 0.00000 0.00000 0.00000 0.00000 1.87990 A20 1.86580 0.00000 0.00000 0.00000 0.00000 1.86580 A21 1.87394 0.00000 0.00000 0.00000 0.00000 1.87394 D1 2.03018 0.00000 0.00000 0.00000 0.00000 2.03017 D2 -0.37952 0.00000 0.00000 0.00000 0.00000 -0.37952 D3 -1.37299 0.00000 0.00000 -0.00001 -0.00001 -1.37299 D4 2.50051 0.00000 0.00000 -0.00001 -0.00001 2.50050 D5 3.00078 0.00000 0.00000 0.00002 0.00002 3.00081 D6 -1.17735 0.00000 0.00000 0.00002 0.00002 -1.17732 D7 0.90679 0.00000 0.00000 0.00002 0.00002 0.90681 D8 0.10749 0.00000 0.00000 0.00003 0.00003 0.10751 D9 2.21254 0.00000 0.00000 0.00003 0.00003 2.21257 D10 -1.98651 0.00000 0.00000 0.00003 0.00003 -1.98648 D11 -0.89007 0.00000 0.00000 0.00000 0.00000 -0.89007 D12 1.52678 0.00000 0.00000 0.00001 0.00001 1.52679 D13 2.22912 0.00000 0.00000 0.00001 0.00001 2.22913 D14 -1.63721 0.00000 0.00000 0.00001 0.00001 -1.63720 D15 -2.74990 0.00000 0.00000 -0.00007 -0.00007 -2.74996 D16 -0.64088 0.00000 0.00000 -0.00007 -0.00007 -0.64094 D17 1.44485 0.00000 0.00000 -0.00007 -0.00007 1.44478 D18 0.41295 0.00000 0.00000 -0.00007 -0.00007 0.41288 D19 2.52197 0.00000 0.00000 -0.00007 -0.00007 2.52189 D20 -1.67550 0.00000 0.00000 -0.00007 -0.00007 -1.67557 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.600809D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4902 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4031 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4851 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0985 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(11,12) 1.099 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(11,14) 1.1005 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.5459 -DE/DX = 0.0 ! ! A2 A(3,1,7) 116.2641 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.5842 -DE/DX = 0.0 ! ! A4 A(4,2,5) 123.0092 -DE/DX = 0.0 ! ! A5 A(4,2,11) 117.8706 -DE/DX = 0.0 ! ! A6 A(5,2,11) 119.1083 -DE/DX = 0.0 ! ! A7 A(1,5,2) 92.8333 -DE/DX = 0.0 ! ! A8 A(1,5,6) 125.7092 -DE/DX = 0.0 ! ! A9 A(2,5,6) 125.0615 -DE/DX = 0.0 ! ! A10 A(1,7,8) 112.7882 -DE/DX = 0.0 ! ! A11 A(1,7,9) 111.1521 -DE/DX = 0.0 ! ! A12 A(1,7,10) 110.5655 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.3413 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.1716 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.5812 -DE/DX = 0.0 ! ! A16 A(2,11,12) 112.3494 -DE/DX = 0.0 ! ! A17 A(2,11,13) 111.2328 -DE/DX = 0.0 ! ! A18 A(2,11,14) 111.0279 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.7106 -DE/DX = 0.0 ! ! A20 A(12,11,14) 106.9024 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.3688 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 116.3205 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -21.7448 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -78.6663 -DE/DX = 0.0 ! ! D4 D(7,1,5,6) 143.2684 -DE/DX = 0.0 ! ! D5 D(3,1,7,8) 171.9322 -DE/DX = 0.0 ! ! D6 D(3,1,7,9) -67.457 -DE/DX = 0.0 ! ! D7 D(3,1,7,10) 51.9552 -DE/DX = 0.0 ! ! D8 D(5,1,7,8) 6.1585 -DE/DX = 0.0 ! ! D9 D(5,1,7,9) 126.7693 -DE/DX = 0.0 ! ! D10 D(5,1,7,10) -113.8185 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) -50.9973 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) 87.4782 -DE/DX = 0.0 ! ! D13 D(11,2,5,1) 127.7193 -DE/DX = 0.0 ! ! D14 D(11,2,5,6) -93.8052 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -157.5574 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -36.7194 -DE/DX = 0.0 ! ! D17 D(4,2,11,14) 82.7838 -DE/DX = 0.0 ! ! D18 D(5,2,11,12) 23.66 -DE/DX = 0.0 ! ! D19 D(5,2,11,13) 144.498 -DE/DX = 0.0 ! ! D20 D(5,2,11,14) -95.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969120 0.669381 -0.120867 2 6 0 1.018086 0.718313 0.254709 3 1 0 -1.775510 1.235103 0.335331 4 1 0 0.852827 0.750671 1.324779 5 7 0 0.139786 1.299652 -0.672293 6 1 0 0.177542 2.254586 -0.982970 7 6 0 -1.255805 -0.761626 -0.422240 8 1 0 -0.458699 -1.241402 -1.007376 9 1 0 -1.380098 -1.343913 0.500861 10 1 0 -2.185510 -0.855555 -1.001927 11 6 0 2.218942 -0.001293 -0.240858 12 1 0 2.523017 0.333486 -1.242533 13 1 0 3.074369 0.141259 0.433051 14 1 0 2.030854 -1.083440 -0.308582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022977 0.000000 3 H 1.085553 2.842138 0.000000 4 H 2.327227 1.083239 2.849883 0.000000 5 N 1.389599 1.403103 2.165140 2.190457 0.000000 6 H 2.137973 2.144411 2.567425 2.836101 1.004909 7 C 1.490233 2.796258 2.197939 3.128170 2.501813 8 H 2.167375 2.759389 3.109651 3.335775 2.631999 9 H 2.146812 3.172483 2.614398 3.170501 3.267228 10 H 2.140397 3.784074 2.515395 4.150302 3.187566 11 C 3.260051 1.485084 4.220937 2.209738 2.490278 12 H 3.683202 2.157463 4.666895 3.091063 2.634093 13 H 4.115281 2.143152 4.972662 2.470185 3.342969 14 H 3.479577 2.142267 4.503184 2.723890 3.063911 6 7 8 9 10 6 H 0.000000 7 C 3.386212 0.000000 8 H 3.553495 1.099066 0.000000 9 H 4.192516 1.098464 1.770385 0.000000 10 H 3.906065 1.099641 1.769402 1.773571 0.000000 11 C 3.131618 3.561582 3.048799 3.912270 4.550624 12 H 3.042902 4.018911 3.380266 4.592102 4.862298 13 H 3.855240 4.505234 4.058220 4.696021 5.542484 14 H 3.877109 3.304331 2.590586 3.515343 4.279063 11 12 13 14 11 C 0.000000 12 H 1.099041 0.000000 13 H 1.098286 1.774407 0.000000 14 H 1.100457 1.766966 1.771675 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 6 0 -1.155061 0.491945 0.195331 2 6 0 0.840068 0.285805 0.458773 3 1 0 -1.857269 1.148401 0.699706 4 1 0 0.739367 0.324462 1.536628 5 7 0 -0.007530 0.985152 -0.413689 6 1 0 0.133274 1.931812 -0.720039 7 6 0 -1.636193 -0.887570 -0.098346 8 1 0 -0.939431 -1.455889 -0.730393 9 1 0 -1.781973 -1.461828 0.826640 10 1 0 -2.600806 -0.856232 -0.625366 11 6 0 1.911399 -0.572343 -0.108067 12 1 0 2.199691 -0.265156 -1.123160 13 1 0 2.813765 -0.547366 0.517507 14 1 0 1.584811 -1.621285 -0.171843 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900680 3.5342087 2.8912516 ********************************************************************** 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 -- -1.18189 -0.95497 -0.94636 -0.76482 -0.74803 Alpha occ. eigenvalues -- -0.64418 -0.58076 -0.53466 -0.51166 -0.49997 Alpha occ. eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34868 -0.28147 Alpha virt. eigenvalues -- 0.01616 0.11472 0.17000 0.17804 0.19383 Alpha virt. eigenvalues -- 0.21474 0.21593 0.21896 0.22034 0.22895 Alpha virt. eigenvalues -- 0.23622 0.25261 0.25594 0.25982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18189 -0.95497 -0.94636 -0.76482 -0.74803 1 1 C 1S 0.34680 -0.30439 0.21338 0.12936 0.48747 2 1PX 0.19020 0.07261 -0.12380 0.11555 -0.05863 3 1PY 0.05735 0.06750 -0.21361 -0.03611 0.20804 4 1PZ -0.07239 0.03888 0.01419 0.10643 0.00470 5 2 C 1S 0.33353 0.33612 0.16837 0.41899 -0.23794 6 1PX -0.14574 0.16765 0.09885 -0.14556 0.01011 7 1PY 0.09516 -0.07605 -0.14668 0.02257 -0.12383 8 1PZ -0.10885 -0.05484 0.01601 0.15235 0.06453 9 3 H 1S 0.10174 -0.13495 0.08542 0.03757 0.32822 10 4 H 1S 0.11117 0.12105 0.08682 0.29434 -0.08014 11 5 N 1S 0.73143 -0.00727 -0.27272 -0.23953 -0.10422 12 1PX -0.03173 0.18479 -0.01192 0.02609 -0.40747 13 1PY -0.03932 -0.01243 -0.15899 -0.37328 -0.03527 14 1PZ 0.15532 0.00784 0.01702 0.31425 0.03935 15 6 H 1S 0.23541 0.00515 -0.17015 -0.35208 -0.09841 16 7 C 1S 0.11316 -0.37878 0.53432 -0.14655 -0.25804 17 1PX 0.04707 0.00267 0.00611 0.07696 0.05096 18 1PY 0.05855 -0.05861 0.02586 0.08291 0.25672 19 1PZ 0.00221 -0.01087 0.01615 0.04849 0.04391 20 8 H 1S 0.05719 -0.14480 0.23771 -0.08020 -0.18764 21 9 H 1S 0.03797 -0.16182 0.24348 -0.07512 -0.17771 22 10 H 1S 0.03517 -0.17224 0.23716 -0.11781 -0.15161 23 11 C 1S 0.09466 0.53735 0.37893 -0.22793 0.18767 24 1PX -0.05411 -0.03460 -0.02211 -0.15730 0.12056 25 1PY 0.03888 0.04164 -0.00331 0.09852 -0.12026 26 1PZ 0.00406 0.02838 0.02309 0.11049 -0.02939 27 12 H 1S 0.04414 0.23231 0.15666 -0.17206 0.09809 28 13 H 1S 0.02697 0.23986 0.17072 -0.13986 0.13306 29 14 H 1S 0.03678 0.22582 0.18095 -0.13531 0.12923 6 7 8 9 10 O O O O O Eigenvalues -- -0.64418 -0.58076 -0.53466 -0.51166 -0.49997 1 1 C 1S 0.07947 0.10706 -0.07311 0.03824 0.05976 2 1PX -0.30874 -0.30844 0.14400 -0.01422 0.02533 3 1PY 0.14235 -0.08319 0.17791 -0.18921 -0.36090 4 1PZ 0.23139 0.22734 0.27150 0.12941 -0.05966 5 2 C 1S 0.21015 0.01236 -0.11206 -0.01341 -0.04843 6 1PX 0.18575 -0.02029 -0.28005 -0.05612 0.03898 7 1PY 0.04489 0.15303 0.28191 -0.19868 0.09620 8 1PZ 0.32515 -0.42390 0.11485 -0.00203 0.05906 9 3 H 1S 0.28806 0.23021 0.05193 -0.00974 -0.16151 10 4 H 1S 0.30418 -0.25719 0.04411 -0.00181 0.01795 11 5 N 1S -0.08232 -0.01347 -0.04471 0.01236 0.02463 12 1PX 0.10466 0.43407 0.05826 0.06135 0.04120 13 1PY 0.46028 -0.10668 0.05511 0.09594 0.01050 14 1PZ -0.05172 0.03563 0.37029 -0.14939 -0.09127 15 6 H 1S 0.28747 -0.03780 -0.07412 0.13319 0.05208 16 7 C 1S 0.00870 -0.03795 0.01662 -0.01224 0.02984 17 1PX -0.17262 -0.11481 -0.05949 0.33632 0.35108 18 1PY 0.03322 0.20478 -0.34353 -0.01594 0.19482 19 1PZ 0.11168 0.18316 0.26253 0.39550 0.27397 20 8 H 1S -0.11866 -0.20183 -0.00377 0.00319 -0.02491 21 9 H 1S 0.07008 0.01998 0.29358 0.20728 0.07413 22 10 H 1S 0.06956 -0.00587 -0.04900 -0.35432 -0.30267 23 11 C 1S -0.04852 0.00258 0.02236 -0.00688 -0.00851 24 1PX -0.00497 -0.07417 0.34625 -0.35710 0.42170 25 1PY 0.10887 0.17821 -0.22630 -0.34685 0.28847 26 1PZ 0.20180 -0.27599 -0.17338 0.01754 0.14324 27 12 H 1S -0.11801 0.18954 0.13772 -0.14758 0.03904 28 13 H 1S 0.04959 -0.14300 0.13899 -0.21307 0.31302 29 14 H 1S -0.09546 -0.09067 0.09963 0.30967 -0.29911 11 12 13 14 15 O O O O O Eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34868 -0.28147 1 1 C 1S 0.03064 -0.04442 0.03520 0.06631 -0.02866 2 1PX 0.08436 0.08867 -0.13514 0.27160 -0.28459 3 1PY 0.31769 0.10833 0.14868 -0.15676 0.15412 4 1PZ 0.03913 -0.05983 0.18145 0.06364 -0.54880 5 2 C 1S 0.03466 -0.02699 -0.02762 -0.03146 0.05915 6 1PX 0.23724 0.11128 0.01221 0.18532 0.37549 7 1PY -0.16338 -0.16367 0.07491 0.05934 0.56091 8 1PZ -0.09514 -0.20721 -0.26480 -0.15564 0.01246 9 3 H 1S 0.14026 -0.04274 0.23199 -0.21915 -0.00757 10 4 H 1S -0.07261 -0.19090 -0.22007 -0.22782 0.02138 11 5 N 1S -0.05415 0.11221 -0.01022 -0.19075 0.00673 12 1PX -0.22407 -0.12176 0.24351 -0.12044 -0.04016 13 1PY 0.03458 -0.19426 -0.03037 0.43308 -0.02876 14 1PZ -0.01587 -0.04132 0.11269 0.60812 0.11292 15 6 H 1S -0.01567 -0.11902 -0.03557 0.11190 -0.14640 16 7 C 1S -0.01371 -0.01553 -0.01286 0.06733 0.02797 17 1PX 0.22365 -0.37884 0.28436 0.00494 0.08980 18 1PY -0.41387 -0.09813 -0.16885 0.18796 0.01282 19 1PZ 0.08229 0.37056 -0.26814 -0.00626 0.11111 20 8 H 1S 0.21646 -0.30694 0.31432 -0.05110 -0.00221 21 9 H 1S 0.18542 0.30172 -0.14274 -0.05700 0.10914 22 10 H 1S -0.19026 0.10454 -0.10216 0.04903 -0.13075 23 11 C 1S 0.02289 0.02710 0.00187 0.07579 -0.00989 24 1PX -0.16555 -0.04247 0.06886 -0.18696 -0.05911 25 1PY 0.44856 0.05845 -0.09773 0.09117 -0.11677 26 1PZ -0.15333 0.41902 0.43680 0.07829 -0.01626 27 12 H 1S 0.17578 -0.27257 -0.31519 -0.05189 -0.05038 28 13 H 1S -0.14812 0.16696 0.23407 -0.05615 -0.07605 29 14 H 1S -0.25551 -0.04629 0.04496 0.01566 0.14358 16 17 18 19 20 V V V V V Eigenvalues -- 0.01616 0.11472 0.17000 0.17804 0.19383 1 1 C 1S 0.10305 -0.26697 -0.08934 -0.27528 0.22170 2 1PX 0.35163 -0.32361 0.26916 0.07645 0.25999 3 1PY -0.14766 -0.08346 0.42545 0.40178 0.04941 4 1PZ 0.49854 0.19526 -0.02594 0.14553 -0.23564 5 2 C 1S -0.09108 -0.24292 0.09416 -0.10251 -0.44761 6 1PX 0.49583 0.15179 0.34283 -0.35570 -0.00480 7 1PY 0.40152 -0.23293 -0.31837 0.28183 -0.01613 8 1PZ 0.09301 0.24325 -0.08015 0.02105 0.29097 9 3 H 1S 0.00436 0.00667 0.00500 -0.04790 0.07269 10 4 H 1S 0.00796 0.03962 0.05470 0.01265 0.09231 11 5 N 1S 0.10931 0.49107 -0.01186 -0.04678 -0.00452 12 1PX -0.07058 -0.03512 0.27412 -0.11915 0.53451 13 1PY -0.15925 0.05969 -0.00920 0.02009 -0.06271 14 1PZ -0.29087 0.29391 0.02601 -0.18036 0.05928 15 6 H 1S -0.10581 -0.45599 -0.02914 -0.05924 0.00134 16 7 C 1S -0.00972 0.06525 0.13457 0.14945 -0.03854 17 1PX -0.02083 0.03107 0.17081 0.15591 0.05658 18 1PY -0.02050 0.10240 0.38441 0.45272 -0.07194 19 1PZ -0.03190 0.02553 0.05752 0.10960 -0.12314 20 8 H 1S 0.00519 0.05849 0.01268 0.09507 -0.15249 21 9 H 1S -0.07195 -0.05761 0.09926 0.05113 0.13447 22 10 H 1S 0.08743 -0.04256 0.08211 0.07133 0.03276 23 11 C 1S -0.00402 0.05094 -0.14015 0.10408 0.10420 24 1PX -0.01863 -0.05295 0.29797 -0.28464 -0.21821 25 1PY -0.02973 0.04353 -0.26006 0.24427 0.15216 26 1PZ -0.00464 0.03534 -0.14081 0.11075 0.22655 27 12 H 1S -0.03191 0.05485 -0.03138 0.01754 0.16899 28 13 H 1S -0.07980 -0.06134 -0.07055 0.11081 -0.06209 29 14 H 1S 0.09865 -0.03661 -0.08265 0.08285 0.01482 21 22 23 24 25 V V V V V Eigenvalues -- 0.21474 0.21593 0.21896 0.22034 0.22895 1 1 C 1S -0.27269 -0.15641 -0.07954 0.15469 -0.28360 2 1PX 0.06619 0.07412 0.03504 -0.05057 0.27111 3 1PY -0.12255 -0.13894 -0.05616 0.11250 -0.17008 4 1PZ -0.05835 -0.07115 -0.07115 -0.05706 -0.17345 5 2 C 1S 0.21802 -0.08591 -0.07896 -0.05632 -0.06008 6 1PX -0.05960 0.03239 -0.02057 0.00740 0.06240 7 1PY 0.04134 0.01856 -0.08237 -0.01372 -0.01184 8 1PZ 0.16364 -0.10992 -0.05191 0.00843 0.10757 9 3 H 1S 0.35049 0.27864 0.14177 -0.18746 0.51186 10 4 H 1S -0.34468 0.17802 0.11740 0.04008 -0.04724 11 5 N 1S -0.00819 0.02301 0.00465 -0.01627 -0.03208 12 1PX -0.13371 -0.05146 0.01532 0.10927 0.02907 13 1PY -0.03628 0.04877 -0.00723 -0.00209 -0.12266 14 1PZ 0.00191 0.02810 0.05199 -0.00165 0.09318 15 6 H 1S 0.06362 -0.04832 0.02230 -0.00307 0.16083 16 7 C 1S 0.03060 0.01052 -0.02028 -0.01022 0.08420 17 1PX 0.29253 0.35294 0.11759 0.08877 -0.34871 18 1PY -0.03691 -0.12908 -0.04435 -0.18522 0.12169 19 1PZ 0.02462 -0.01686 0.07746 0.57709 0.20888 20 8 H 1S -0.23869 -0.33707 -0.06353 0.20391 0.33896 21 9 H 1S -0.02667 -0.01612 -0.06449 -0.57184 -0.21301 22 10 H 1S 0.25517 0.31206 0.15706 0.37437 -0.26137 23 11 C 1S 0.00074 0.01881 0.00761 -0.01071 -0.03211 24 1PX 0.14307 -0.26389 0.32703 -0.04204 -0.09635 25 1PY -0.09256 -0.10542 0.49122 -0.04695 0.00340 26 1PZ 0.33193 -0.32746 -0.13274 0.06813 -0.08002 27 12 H 1S 0.33095 -0.23275 -0.37346 0.09482 -0.03037 28 13 H 1S -0.31290 0.40875 -0.21447 0.00080 0.13557 29 14 H 1S -0.01955 -0.21058 0.56943 -0.05796 -0.02013 26 27 28 29 V V V V Eigenvalues -- 0.23622 0.25261 0.25594 0.25982 1 1 C 1S -0.12471 0.04915 -0.01893 -0.08382 2 1PX -0.00349 0.14828 -0.08381 -0.18965 3 1PY -0.06565 0.09721 0.01053 0.16548 4 1PZ 0.02244 -0.05082 0.02997 0.15582 5 2 C 1S -0.26911 0.08332 -0.05759 -0.10506 6 1PX -0.00057 -0.13597 -0.04090 0.12381 7 1PY 0.05450 0.04915 0.06427 -0.04158 8 1PZ -0.48588 0.00489 0.21370 0.12089 9 3 H 1S 0.10049 0.03010 -0.05167 -0.16635 10 4 H 1S 0.60720 -0.06122 -0.12190 -0.01471 11 5 N 1S -0.04679 0.00599 -0.01248 -0.02884 12 1PX -0.15124 0.08330 0.00587 -0.06834 13 1PY -0.03968 0.24860 -0.21634 -0.45419 14 1PZ 0.05684 -0.18040 0.07873 0.21077 15 6 H 1S 0.09771 -0.28719 0.22242 0.47389 16 7 C 1S 0.04096 0.48063 -0.17208 0.37972 17 1PX -0.02120 -0.08111 0.02953 0.06638 18 1PY 0.01410 -0.15813 0.07776 -0.07963 19 1PZ -0.00448 -0.01903 0.03224 -0.05845 20 8 H 1S -0.00628 -0.30478 0.14755 -0.31303 21 9 H 1S -0.02457 -0.32807 0.10854 -0.19594 22 10 H 1S -0.04555 -0.32705 0.12338 -0.17959 23 11 C 1S 0.14223 0.27343 0.55992 -0.08633 24 1PX 0.09607 0.08212 0.07128 -0.05664 25 1PY -0.11408 -0.02840 -0.07900 0.04027 26 1PZ 0.26701 -0.03955 -0.13148 -0.02473 27 12 H 1S 0.14179 -0.19766 -0.41391 0.03118 28 13 H 1S -0.29803 -0.18344 -0.29239 0.08725 29 14 H 1S -0.14896 -0.14218 -0.36242 0.07410 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10068 2 1PX -0.08649 0.94720 3 1PY 0.01289 -0.08672 1.01208 4 1PZ 0.07320 0.08090 -0.01936 1.12163 5 2 C 1S 0.01563 0.04476 -0.02358 0.04090 1.10264 6 1PX -0.11371 -0.32626 0.16424 -0.46732 0.10257 7 1PY -0.08469 -0.31307 0.14082 -0.41381 0.05227 8 1PZ -0.00935 -0.00172 0.01977 -0.05473 0.11813 9 3 H 1S 0.58641 -0.50603 0.48848 0.35190 0.02433 10 4 H 1S -0.00710 -0.02227 -0.00471 -0.01233 0.61377 11 5 N 1S 0.18655 0.25481 0.16254 -0.28745 0.21598 12 1PX -0.41887 -0.41153 -0.29063 0.42290 0.33125 13 1PY -0.09135 -0.03305 0.02475 0.24005 -0.22535 14 1PZ 0.23763 0.46583 0.09741 0.20949 0.23823 15 6 H 1S -0.00432 0.01589 -0.06789 0.16451 -0.03417 16 7 C 1S 0.24804 -0.10413 -0.39381 -0.10124 -0.00312 17 1PX 0.19048 0.04236 -0.24239 -0.04071 0.00096 18 1PY 0.47614 -0.18582 -0.58226 -0.16973 0.00887 19 1PZ 0.09801 -0.01696 -0.15697 0.09925 -0.01112 20 8 H 1S 0.01733 0.01131 0.00823 -0.01290 0.00841 21 9 H 1S -0.00604 -0.00876 -0.00863 0.01646 -0.00748 22 10 H 1S -0.00828 -0.02340 -0.00351 -0.00566 0.00811 23 11 C 1S 0.02201 0.03507 0.01267 0.00189 0.24141 24 1PX -0.01620 -0.01254 -0.02855 0.03960 -0.37700 25 1PY 0.03916 0.06913 0.00224 0.03411 0.28863 26 1PZ 0.00756 0.01356 -0.00044 0.01090 0.17442 27 12 H 1S 0.01104 0.02925 -0.00608 0.02458 0.01351 28 13 H 1S 0.00662 0.02858 -0.02412 0.06167 -0.01991 29 14 H 1S -0.01951 -0.06152 0.02335 -0.07943 0.01666 6 7 8 9 10 6 1PX 0.88515 7 1PY 0.12218 1.16614 8 1PZ -0.09410 0.00495 0.98214 9 3 H 1S -0.02943 0.00204 -0.02957 0.86651 10 4 H 1S -0.11231 0.03824 0.75369 0.02331 0.86213 11 5 N 1S -0.27300 0.16276 -0.27436 0.00530 -0.00033 12 1PX -0.16428 0.32029 -0.33970 0.04174 -0.01193 13 1PY 0.32968 0.10345 0.24431 -0.04364 -0.02970 14 1PZ -0.05215 0.51910 -0.14829 -0.07759 -0.10557 15 6 H 1S 0.03568 -0.08024 0.06301 -0.01007 0.02787 16 7 C 1S 0.01794 0.03584 -0.00313 -0.02242 -0.00719 17 1PX 0.02850 0.04219 -0.00425 -0.00578 -0.00192 18 1PY 0.01982 0.04717 -0.00428 -0.04661 -0.01060 19 1PZ 0.04576 0.03387 0.00758 -0.01360 -0.00034 20 8 H 1S -0.01329 -0.00631 -0.01209 0.06366 0.00277 21 9 H 1S 0.05687 0.04580 0.01119 0.00610 0.00732 22 10 H 1S -0.06971 -0.07330 -0.00353 -0.00648 -0.00158 23 11 C 1S 0.30470 -0.23967 -0.18264 -0.00462 -0.02593 24 1PX -0.27179 0.34942 0.24230 0.00354 0.03854 25 1PY 0.36180 -0.13420 -0.18454 -0.00330 -0.02934 26 1PZ 0.22059 -0.17214 -0.03171 0.00046 -0.03028 27 12 H 1S -0.00301 0.00816 -0.00910 -0.00177 0.05980 28 13 H 1S 0.03909 0.00008 0.02171 0.00550 -0.00488 29 14 H 1S -0.01970 -0.01098 -0.00775 0.00041 0.01339 11 12 13 14 15 11 5 N 1S 1.47885 12 1PX 0.03662 1.10136 13 1PY -0.07172 -0.05124 1.26278 14 1PZ -0.21501 -0.06913 0.22816 1.38742 15 6 H 1S 0.52351 0.09569 0.74910 -0.19287 0.75537 16 7 C 1S -0.02417 -0.00030 0.03702 0.02893 0.03870 17 1PX -0.03530 0.00991 0.00868 -0.01713 0.03806 18 1PY -0.03717 0.00875 0.04050 0.03111 0.06650 19 1PZ 0.02229 -0.01883 -0.00383 -0.01344 -0.00767 20 8 H 1S -0.02149 0.02707 0.00112 -0.01621 0.01692 21 9 H 1S 0.04234 -0.05047 -0.02521 -0.01520 -0.03277 22 10 H 1S 0.00775 -0.01006 0.01272 0.05201 0.00626 23 11 C 1S -0.02610 -0.02154 0.02854 0.03501 0.02315 24 1PX 0.04496 0.01840 -0.04685 -0.04256 -0.04519 25 1PY -0.03072 -0.02695 0.00858 -0.00668 0.02805 26 1PZ 0.01495 -0.00236 0.01195 0.02952 0.00078 27 12 H 1S -0.01663 -0.01795 -0.00377 -0.04166 0.01881 28 13 H 1S 0.04465 0.02856 -0.04375 -0.00715 -0.01811 29 14 H 1S 0.00421 0.02307 0.02434 0.05906 -0.00626 16 17 18 19 20 16 7 C 1S 1.07717 17 1PX -0.01323 1.15232 18 1PY -0.04110 -0.04975 1.04898 19 1PZ -0.00894 -0.01773 -0.02064 1.15890 20 8 H 1S 0.49708 0.55571 -0.41578 -0.48698 0.84064 21 9 H 1S 0.50156 -0.10403 -0.41741 0.72599 0.02709 22 10 H 1S 0.49917 -0.74140 0.05499 -0.40035 0.02630 23 11 C 1S -0.00325 -0.00691 0.00897 0.00679 -0.00107 24 1PX 0.00078 0.00080 -0.01020 -0.00918 -0.00442 25 1PY 0.00760 0.00513 -0.00524 -0.00490 -0.00444 26 1PZ 0.00328 0.00175 0.00252 0.00006 -0.00262 27 12 H 1S -0.00275 -0.00388 -0.00341 -0.00242 0.00142 28 13 H 1S 0.00043 -0.00026 -0.00527 -0.00917 0.00184 29 14 H 1S 0.00413 0.01172 0.00773 0.00940 0.01726 21 22 23 24 25 21 9 H 1S 0.85009 22 10 H 1S 0.02203 0.85100 23 11 C 1S 0.00116 0.00573 1.07709 24 1PX -0.00703 -0.00068 0.02930 1.09412 25 1PY -0.00207 0.00744 -0.02088 0.05262 1.12379 26 1PZ -0.00101 0.00215 -0.01456 0.02986 -0.02999 27 12 H 1S -0.00244 0.00560 0.49718 0.20366 0.25842 28 13 H 1S -0.00901 0.00714 0.50037 0.67925 0.03512 29 14 H 1S 0.01178 -0.01469 0.49655 -0.27203 -0.79696 26 27 28 29 26 1PZ 1.15697 27 12 H 1S -0.78118 0.84315 28 13 H 1S 0.49945 0.02409 0.84764 29 14 H 1S -0.03726 0.02859 0.02696 0.84606 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10068 2 1PX 0.00000 0.94720 3 1PY 0.00000 0.00000 1.01208 4 1PZ 0.00000 0.00000 0.00000 1.12163 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10264 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.88515 7 1PY 0.00000 1.16614 8 1PZ 0.00000 0.00000 0.98214 9 3 H 1S 0.00000 0.00000 0.00000 0.86651 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86213 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.47885 12 1PX 0.00000 1.10136 13 1PY 0.00000 0.00000 1.26278 14 1PZ 0.00000 0.00000 0.00000 1.38742 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.75537 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07717 17 1PX 0.00000 1.15232 18 1PY 0.00000 0.00000 1.04898 19 1PZ 0.00000 0.00000 0.00000 1.15890 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84064 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85009 22 10 H 1S 0.00000 0.85100 23 11 C 1S 0.00000 0.00000 1.07709 24 1PX 0.00000 0.00000 0.00000 1.09412 25 1PY 0.00000 0.00000 0.00000 0.00000 1.12379 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.15697 27 12 H 1S 0.00000 0.84315 28 13 H 1S 0.00000 0.00000 0.84764 29 14 H 1S 0.00000 0.00000 0.00000 0.84606 Gross orbital populations: 1 1 1 C 1S 1.10068 2 1PX 0.94720 3 1PY 1.01208 4 1PZ 1.12163 5 2 C 1S 1.10264 6 1PX 0.88515 7 1PY 1.16614 8 1PZ 0.98214 9 3 H 1S 0.86651 10 4 H 1S 0.86213 11 5 N 1S 1.47885 12 1PX 1.10136 13 1PY 1.26278 14 1PZ 1.38742 15 6 H 1S 0.75537 16 7 C 1S 1.07717 17 1PX 1.15232 18 1PY 1.04898 19 1PZ 1.15890 20 8 H 1S 0.84064 21 9 H 1S 0.85009 22 10 H 1S 0.85100 23 11 C 1S 1.07709 24 1PX 1.09412 25 1PY 1.12379 26 1PZ 1.15697 27 12 H 1S 0.84315 28 13 H 1S 0.84764 29 14 H 1S 0.84606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181581 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136059 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866515 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862126 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.230414 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.755375 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.437373 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851003 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843154 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.847640 0.000000 14 H 0.000000 0.846063 Mulliken charges: 1 1 C -0.181581 2 C -0.136059 3 H 0.133485 4 H 0.137874 5 N -0.230414 6 H 0.244625 7 C -0.437373 8 H 0.159359 9 H 0.149914 10 H 0.148997 11 C -0.451971 12 H 0.156846 13 H 0.152360 14 H 0.153937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048096 2 C 0.001815 5 N 0.014211 7 C 0.020897 11 C 0.011173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0089 Y= 0.2667 Z= 0.1071 Tot= 0.2876 N-N= 1.174596582615D+02 E-N=-1.974341916459D+02 KE=-1.849773241432D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181886 -1.035762 2 O -0.954966 -0.979520 3 O -0.946364 -0.950870 4 O -0.764822 -0.750475 5 O -0.748034 -0.747482 6 O -0.644183 -0.625112 7 O -0.580758 -0.551619 8 O -0.534657 -0.504428 9 O -0.511660 -0.513918 10 O -0.499972 -0.497366 11 O -0.481450 -0.468000 12 O -0.474046 -0.480150 13 O -0.455631 -0.469080 14 O -0.348684 -0.359220 15 O -0.281468 -0.315863 16 V 0.016157 -0.260187 17 V 0.114722 -0.222670 18 V 0.169997 -0.148556 19 V 0.178039 -0.155381 20 V 0.193828 -0.166113 21 V 0.214740 -0.232345 22 V 0.215928 -0.224317 23 V 0.218960 -0.218653 24 V 0.220343 -0.215731 25 V 0.228951 -0.211366 26 V 0.236218 -0.207909 27 V 0.252607 -0.207515 28 V 0.255943 -0.216265 29 V 0.259817 -0.168771 Total kinetic energy from orbitals=-1.849773241432D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C4H9N1|MPG15|21-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||ts_attempt_1||0,1|C,-0.9691195439,0.6693805 785,-0.1208670593|C,1.0180855974,0.7183127618,0.2547089823|H,-1.775509 7832,1.2351033126,0.3353313825|H,0.8528265106,0.7506709566,1.324778600 2|N,0.1397857204,1.2996524205,-0.6722931394|H,0.177541788,2.2545856075 ,-0.9829696799|C,-1.2558048821,-0.7616263908,-0.4222403229|H,-0.458698 5103,-1.2414016475,-1.0073759548|H,-1.3800978755,-1.3439132976,0.50086 07003|H,-2.185509827,-0.8555549264,-1.0019270817|C,2.2189415534,-0.001 2934271,-0.2408584151|H,2.5230174741,0.3334857696,-1.242532713|H,3.074 3692856,0.1412588427,0.4330507205|H,2.0308535826,-1.0834399104,-0.3085 817598||Version=EM64W-G09RevD.01|State=1-A|HF=0.0851156|RMSD=7.451e-00 9|RMSF=3.379e-007|Dipole=-0.0190455,0.1039227,0.0405013|PG=C01 [X(C4H9 N1)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:14:53 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\mpg15\Desktop\Transition States\Extension\ts_attempt_1.chk" ------------ ts_attempt_1 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9691195439,0.6693805785,-0.1208670593 C,0,1.0180855974,0.7183127618,0.2547089823 H,0,-1.7755097832,1.2351033126,0.3353313825 H,0,0.8528265106,0.7506709566,1.3247786002 N,0,0.1397857204,1.2996524205,-0.6722931394 H,0,0.177541788,2.2545856075,-0.9829696799 C,0,-1.2558048821,-0.7616263908,-0.4222403229 H,0,-0.4586985103,-1.2414016475,-1.0073759548 H,0,-1.3800978755,-1.3439132976,0.5008607003 H,0,-2.185509827,-0.8555549264,-1.0019270817 C,0,2.2189415534,-0.0012934271,-0.2408584151 H,0,2.5230174741,0.3334857696,-1.242532713 H,0,3.0743692856,0.1412588427,0.4330507205 H,0,2.0308535826,-1.0834399104,-0.3085817598 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3896 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4902 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0832 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4031 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.4851 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0049 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.099 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1005 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 121.5459 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 116.2641 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 120.5842 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 123.0092 calculate D2E/DX2 analytically ! ! A5 A(4,2,11) 117.8706 calculate D2E/DX2 analytically ! ! A6 A(5,2,11) 119.1083 calculate D2E/DX2 analytically ! ! A7 A(1,5,2) 92.8333 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 125.7092 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 125.0615 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 112.7882 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 111.1521 calculate D2E/DX2 analytically ! ! A12 A(1,7,10) 110.5655 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.3413 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.1716 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 107.5812 calculate D2E/DX2 analytically ! ! A16 A(2,11,12) 112.3494 calculate D2E/DX2 analytically ! ! A17 A(2,11,13) 111.2328 calculate D2E/DX2 analytically ! ! A18 A(2,11,14) 111.0279 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.7106 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 106.9024 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.3688 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) 116.3205 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) -21.7448 calculate D2E/DX2 analytically ! ! D3 D(7,1,5,2) -78.6663 calculate D2E/DX2 analytically ! ! D4 D(7,1,5,6) 143.2684 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,8) 171.9322 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,9) -67.457 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,10) 51.9552 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,8) 6.1585 calculate D2E/DX2 analytically ! ! D9 D(5,1,7,9) 126.7693 calculate D2E/DX2 analytically ! ! D10 D(5,1,7,10) -113.8185 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,1) -50.9973 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) 87.4782 calculate D2E/DX2 analytically ! ! D13 D(11,2,5,1) 127.7193 calculate D2E/DX2 analytically ! ! D14 D(11,2,5,6) -93.8052 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -157.5574 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -36.7194 calculate D2E/DX2 analytically ! ! D17 D(4,2,11,14) 82.7838 calculate D2E/DX2 analytically ! ! D18 D(5,2,11,12) 23.66 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,13) 144.498 calculate D2E/DX2 analytically ! ! D20 D(5,2,11,14) -95.9988 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 6 0 -0.969120 0.669381 -0.120867 2 6 0 1.018086 0.718313 0.254709 3 1 0 -1.775510 1.235103 0.335331 4 1 0 0.852827 0.750671 1.324779 5 7 0 0.139786 1.299652 -0.672293 6 1 0 0.177542 2.254586 -0.982970 7 6 0 -1.255805 -0.761626 -0.422240 8 1 0 -0.458699 -1.241402 -1.007376 9 1 0 -1.380098 -1.343913 0.500861 10 1 0 -2.185510 -0.855555 -1.001927 11 6 0 2.218942 -0.001293 -0.240858 12 1 0 2.523017 0.333486 -1.242533 13 1 0 3.074369 0.141259 0.433051 14 1 0 2.030854 -1.083440 -0.308582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022977 0.000000 3 H 1.085553 2.842138 0.000000 4 H 2.327227 1.083239 2.849883 0.000000 5 N 1.389599 1.403103 2.165140 2.190457 0.000000 6 H 2.137973 2.144411 2.567425 2.836101 1.004909 7 C 1.490233 2.796258 2.197939 3.128170 2.501813 8 H 2.167375 2.759389 3.109651 3.335775 2.631999 9 H 2.146812 3.172483 2.614398 3.170501 3.267228 10 H 2.140397 3.784074 2.515395 4.150302 3.187566 11 C 3.260051 1.485084 4.220937 2.209738 2.490278 12 H 3.683202 2.157463 4.666895 3.091063 2.634093 13 H 4.115281 2.143152 4.972662 2.470185 3.342969 14 H 3.479577 2.142267 4.503184 2.723890 3.063911 6 7 8 9 10 6 H 0.000000 7 C 3.386212 0.000000 8 H 3.553495 1.099066 0.000000 9 H 4.192516 1.098464 1.770385 0.000000 10 H 3.906065 1.099641 1.769402 1.773571 0.000000 11 C 3.131618 3.561582 3.048799 3.912270 4.550624 12 H 3.042902 4.018911 3.380266 4.592102 4.862298 13 H 3.855240 4.505234 4.058220 4.696021 5.542484 14 H 3.877109 3.304331 2.590586 3.515343 4.279063 11 12 13 14 11 C 0.000000 12 H 1.099041 0.000000 13 H 1.098286 1.774407 0.000000 14 H 1.100457 1.766966 1.771675 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 6 0 -1.155061 0.491945 0.195331 2 6 0 0.840068 0.285805 0.458773 3 1 0 -1.857269 1.148401 0.699706 4 1 0 0.739367 0.324462 1.536628 5 7 0 -0.007530 0.985152 -0.413689 6 1 0 0.133274 1.931812 -0.720039 7 6 0 -1.636193 -0.887570 -0.098346 8 1 0 -0.939431 -1.455889 -0.730393 9 1 0 -1.781973 -1.461828 0.826640 10 1 0 -2.600806 -0.856232 -0.625366 11 6 0 1.911399 -0.572343 -0.108067 12 1 0 2.199691 -0.265156 -1.123160 13 1 0 2.813765 -0.547366 0.517507 14 1 0 1.584811 -1.621285 -0.171843 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9900680 3.5342087 2.8912516 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.182748649525 0.929641149151 0.369121339662 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.587499083187 0.540092743652 0.866955083660 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.509729292718 2.170162580613 1.322252539937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 1.397201615728 0.613143859449 2.903805962179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N5 Shell 5 SP 6 bf 11 - 14 -0.014230220417 1.861667111587 -0.781758867529 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.251852212885 3.650596557171 -1.360676652123 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.091956026998 -1.677264447906 -0.185846323981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.775267586833 -2.751231027886 -1.380242778986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.367441799545 -2.762455461823 1.562122355764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.914810383917 -1.618043099309 -1.181770155282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 3.612020473304 -1.081572118169 -0.204217629598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 4.156813588709 -0.501071751357 -2.122465717518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 5.317244349098 -1.034371479206 0.977947231373 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 2.994859559702 -3.063783919133 -0.324735531103 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 117.4596582615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_attempt_1.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) = 0.851156049414E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 1.0046 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to 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=4.36D-01 Max=5.66D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.33D-02 Max=2.93D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.63D-02 Max=7.62D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.75D-03 Max=9.84D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.92D-04 Max=1.15D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.23D-05 Max=2.63D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=4.56D-06 Max=2.96D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=6.89D-07 Max=3.07D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 6 RMS=1.09D-07 Max=4.63D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-08 Max=9.56D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=1.35D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.42 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 -- -1.18189 -0.95497 -0.94636 -0.76482 -0.74803 Alpha occ. eigenvalues -- -0.64418 -0.58076 -0.53466 -0.51166 -0.49997 Alpha occ. eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34868 -0.28147 Alpha virt. eigenvalues -- 0.01616 0.11472 0.17000 0.17804 0.19383 Alpha virt. eigenvalues -- 0.21474 0.21593 0.21896 0.22034 0.22895 Alpha virt. eigenvalues -- 0.23622 0.25261 0.25594 0.25982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18189 -0.95497 -0.94636 -0.76482 -0.74803 1 1 C 1S 0.34680 -0.30439 0.21338 0.12936 0.48747 2 1PX 0.19020 0.07261 -0.12380 0.11555 -0.05863 3 1PY 0.05735 0.06750 -0.21361 -0.03611 0.20804 4 1PZ -0.07239 0.03888 0.01419 0.10643 0.00470 5 2 C 1S 0.33353 0.33612 0.16837 0.41899 -0.23794 6 1PX -0.14574 0.16765 0.09885 -0.14556 0.01011 7 1PY 0.09516 -0.07605 -0.14668 0.02257 -0.12383 8 1PZ -0.10885 -0.05484 0.01601 0.15235 0.06453 9 3 H 1S 0.10174 -0.13495 0.08542 0.03757 0.32822 10 4 H 1S 0.11117 0.12105 0.08682 0.29434 -0.08014 11 5 N 1S 0.73143 -0.00727 -0.27272 -0.23953 -0.10422 12 1PX -0.03173 0.18479 -0.01192 0.02609 -0.40747 13 1PY -0.03932 -0.01243 -0.15899 -0.37328 -0.03527 14 1PZ 0.15532 0.00784 0.01702 0.31425 0.03935 15 6 H 1S 0.23541 0.00515 -0.17015 -0.35208 -0.09841 16 7 C 1S 0.11316 -0.37878 0.53432 -0.14655 -0.25804 17 1PX 0.04707 0.00267 0.00611 0.07696 0.05096 18 1PY 0.05855 -0.05861 0.02586 0.08291 0.25672 19 1PZ 0.00221 -0.01087 0.01615 0.04849 0.04391 20 8 H 1S 0.05719 -0.14480 0.23771 -0.08020 -0.18764 21 9 H 1S 0.03797 -0.16182 0.24348 -0.07512 -0.17771 22 10 H 1S 0.03517 -0.17224 0.23716 -0.11781 -0.15161 23 11 C 1S 0.09466 0.53735 0.37893 -0.22793 0.18767 24 1PX -0.05411 -0.03460 -0.02211 -0.15730 0.12056 25 1PY 0.03888 0.04164 -0.00331 0.09852 -0.12026 26 1PZ 0.00406 0.02838 0.02309 0.11049 -0.02939 27 12 H 1S 0.04414 0.23231 0.15666 -0.17206 0.09809 28 13 H 1S 0.02697 0.23986 0.17072 -0.13986 0.13306 29 14 H 1S 0.03678 0.22582 0.18095 -0.13531 0.12923 6 7 8 9 10 O O O O O Eigenvalues -- -0.64418 -0.58076 -0.53466 -0.51166 -0.49997 1 1 C 1S 0.07947 0.10706 -0.07311 0.03824 0.05976 2 1PX -0.30874 -0.30844 0.14400 -0.01422 0.02533 3 1PY 0.14235 -0.08319 0.17791 -0.18921 -0.36090 4 1PZ 0.23139 0.22734 0.27150 0.12941 -0.05966 5 2 C 1S 0.21015 0.01236 -0.11206 -0.01341 -0.04843 6 1PX 0.18575 -0.02029 -0.28005 -0.05612 0.03898 7 1PY 0.04489 0.15303 0.28191 -0.19868 0.09620 8 1PZ 0.32515 -0.42390 0.11485 -0.00203 0.05906 9 3 H 1S 0.28806 0.23021 0.05193 -0.00974 -0.16151 10 4 H 1S 0.30418 -0.25719 0.04411 -0.00181 0.01795 11 5 N 1S -0.08232 -0.01347 -0.04471 0.01236 0.02463 12 1PX 0.10466 0.43407 0.05826 0.06135 0.04120 13 1PY 0.46028 -0.10668 0.05511 0.09594 0.01050 14 1PZ -0.05172 0.03563 0.37029 -0.14939 -0.09127 15 6 H 1S 0.28747 -0.03780 -0.07412 0.13319 0.05208 16 7 C 1S 0.00870 -0.03795 0.01662 -0.01224 0.02984 17 1PX -0.17262 -0.11481 -0.05949 0.33632 0.35108 18 1PY 0.03322 0.20478 -0.34353 -0.01594 0.19482 19 1PZ 0.11168 0.18316 0.26253 0.39550 0.27397 20 8 H 1S -0.11866 -0.20183 -0.00377 0.00319 -0.02491 21 9 H 1S 0.07008 0.01998 0.29358 0.20728 0.07413 22 10 H 1S 0.06956 -0.00587 -0.04900 -0.35432 -0.30267 23 11 C 1S -0.04852 0.00258 0.02236 -0.00688 -0.00851 24 1PX -0.00497 -0.07417 0.34625 -0.35710 0.42170 25 1PY 0.10887 0.17821 -0.22630 -0.34685 0.28847 26 1PZ 0.20180 -0.27599 -0.17338 0.01754 0.14324 27 12 H 1S -0.11801 0.18954 0.13772 -0.14758 0.03904 28 13 H 1S 0.04959 -0.14300 0.13899 -0.21307 0.31302 29 14 H 1S -0.09546 -0.09067 0.09963 0.30967 -0.29911 11 12 13 14 15 O O O O O Eigenvalues -- -0.48145 -0.47405 -0.45563 -0.34868 -0.28147 1 1 C 1S 0.03064 -0.04442 0.03520 0.06631 -0.02866 2 1PX 0.08436 0.08867 -0.13514 0.27160 -0.28459 3 1PY 0.31769 0.10833 0.14868 -0.15676 0.15412 4 1PZ 0.03913 -0.05983 0.18145 0.06364 -0.54880 5 2 C 1S 0.03466 -0.02699 -0.02762 -0.03146 0.05915 6 1PX 0.23724 0.11128 0.01221 0.18532 0.37549 7 1PY -0.16338 -0.16367 0.07491 0.05934 0.56091 8 1PZ -0.09514 -0.20721 -0.26480 -0.15564 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0.17081 0.15591 0.05658 18 1PY -0.02050 0.10240 0.38441 0.45272 -0.07194 19 1PZ -0.03190 0.02553 0.05752 0.10960 -0.12314 20 8 H 1S 0.00519 0.05849 0.01268 0.09507 -0.15249 21 9 H 1S -0.07195 -0.05761 0.09926 0.05113 0.13447 22 10 H 1S 0.08743 -0.04256 0.08211 0.07133 0.03276 23 11 C 1S -0.00402 0.05094 -0.14015 0.10408 0.10420 24 1PX -0.01863 -0.05295 0.29797 -0.28464 -0.21821 25 1PY -0.02973 0.04353 -0.26006 0.24427 0.15216 26 1PZ -0.00464 0.03534 -0.14081 0.11075 0.22655 27 12 H 1S -0.03191 0.05485 -0.03138 0.01754 0.16899 28 13 H 1S -0.07980 -0.06134 -0.07055 0.11081 -0.06209 29 14 H 1S 0.09865 -0.03661 -0.08265 0.08285 0.01482 21 22 23 24 25 V V V V V Eigenvalues -- 0.21474 0.21593 0.21896 0.22034 0.22895 1 1 C 1S -0.27269 -0.15641 -0.07954 0.15469 -0.28360 2 1PX 0.06619 0.07412 0.03504 -0.05057 0.27111 3 1PY -0.12255 -0.13894 -0.05616 0.11250 -0.17008 4 1PZ -0.05835 -0.07115 -0.07115 -0.05706 -0.17345 5 2 C 1S 0.21802 -0.08591 -0.07896 -0.05632 -0.06008 6 1PX -0.05960 0.03239 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0.33193 -0.32746 -0.13274 0.06813 -0.08002 27 12 H 1S 0.33095 -0.23275 -0.37346 0.09482 -0.03037 28 13 H 1S -0.31290 0.40875 -0.21447 0.00080 0.13557 29 14 H 1S -0.01955 -0.21058 0.56943 -0.05796 -0.02013 26 27 28 29 V V V V Eigenvalues -- 0.23622 0.25261 0.25594 0.25982 1 1 C 1S -0.12471 0.04915 -0.01893 -0.08382 2 1PX -0.00349 0.14828 -0.08381 -0.18965 3 1PY -0.06565 0.09721 0.01053 0.16548 4 1PZ 0.02244 -0.05082 0.02997 0.15582 5 2 C 1S -0.26911 0.08332 -0.05759 -0.10506 6 1PX -0.00057 -0.13597 -0.04090 0.12381 7 1PY 0.05450 0.04915 0.06427 -0.04158 8 1PZ -0.48588 0.00489 0.21370 0.12089 9 3 H 1S 0.10049 0.03010 -0.05167 -0.16635 10 4 H 1S 0.60720 -0.06122 -0.12190 -0.01471 11 5 N 1S -0.04679 0.00599 -0.01248 -0.02884 12 1PX -0.15124 0.08330 0.00587 -0.06834 13 1PY -0.03968 0.24860 -0.21634 -0.45419 14 1PZ 0.05684 -0.18040 0.07873 0.21077 15 6 H 1S 0.09771 -0.28719 0.22242 0.47389 16 7 C 1S 0.04096 0.48063 -0.17208 0.37972 17 1PX -0.02120 -0.08111 0.02953 0.06638 18 1PY 0.01410 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0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.88515 7 1PY 0.00000 1.16614 8 1PZ 0.00000 0.00000 0.98214 9 3 H 1S 0.00000 0.00000 0.00000 0.86651 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86213 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.47885 12 1PX 0.00000 1.10136 13 1PY 0.00000 0.00000 1.26278 14 1PZ 0.00000 0.00000 0.00000 1.38742 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.75537 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07717 17 1PX 0.00000 1.15232 18 1PY 0.00000 0.00000 1.04898 19 1PZ 0.00000 0.00000 0.00000 1.15890 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84064 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85009 22 10 H 1S 0.00000 0.85100 23 11 C 1S 0.00000 0.00000 1.07709 24 1PX 0.00000 0.00000 0.00000 1.09412 25 1PY 0.00000 0.00000 0.00000 0.00000 1.12379 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.15697 27 12 H 1S 0.00000 0.84315 28 13 H 1S 0.00000 0.00000 0.84764 29 14 H 1S 0.00000 0.00000 0.00000 0.84606 Gross orbital populations: 1 1 1 C 1S 1.10068 2 1PX 0.94720 3 1PY 1.01208 4 1PZ 1.12163 5 2 C 1S 1.10264 6 1PX 0.88515 7 1PY 1.16614 8 1PZ 0.98214 9 3 H 1S 0.86651 10 4 H 1S 0.86213 11 5 N 1S 1.47885 12 1PX 1.10136 13 1PY 1.26278 14 1PZ 1.38742 15 6 H 1S 0.75537 16 7 C 1S 1.07717 17 1PX 1.15232 18 1PY 1.04898 19 1PZ 1.15890 20 8 H 1S 0.84064 21 9 H 1S 0.85009 22 10 H 1S 0.85100 23 11 C 1S 1.07709 24 1PX 1.09412 25 1PY 1.12379 26 1PZ 1.15697 27 12 H 1S 0.84315 28 13 H 1S 0.84764 29 14 H 1S 0.84606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181581 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136059 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866515 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862126 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.230414 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.755375 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.437373 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851003 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843154 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.847640 0.000000 14 H 0.000000 0.846063 Mulliken charges: 1 1 C -0.181581 2 C -0.136059 3 H 0.133485 4 H 0.137874 5 N -0.230414 6 H 0.244625 7 C -0.437373 8 H 0.159359 9 H 0.149914 10 H 0.148997 11 C -0.451971 12 H 0.156846 13 H 0.152360 14 H 0.153937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048096 2 C 0.001815 5 N 0.014211 7 C 0.020897 11 C 0.011173 APT charges: 1 1 C -0.085745 2 C 0.025883 3 H 0.189127 4 H 0.072982 5 N -0.250721 6 H 0.223032 7 C -0.587793 8 H 0.144395 9 H 0.159373 10 H 0.176387 11 C -0.591674 12 H 0.175796 13 H 0.190855 14 H 0.158104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103382 2 C 0.098864 5 N -0.027689 7 C -0.107639 11 C -0.066919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0089 Y= 0.2667 Z= 0.1071 Tot= 0.2876 N-N= 1.174596582615D+02 E-N=-1.974341916397D+02 KE=-1.849773241611D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181886 -1.035762 2 O -0.954966 -0.979520 3 O -0.946364 -0.950870 4 O -0.764822 -0.750475 5 O -0.748034 -0.747482 6 O -0.644183 -0.625112 7 O -0.580758 -0.551619 8 O -0.534657 -0.504428 9 O -0.511660 -0.513918 10 O -0.499972 -0.497366 11 O -0.481450 -0.468000 12 O -0.474046 -0.480150 13 O -0.455631 -0.469080 14 O -0.348684 -0.359220 15 O -0.281468 -0.315863 16 V 0.016157 -0.260187 17 V 0.114722 -0.222670 18 V 0.169997 -0.148556 19 V 0.178039 -0.155381 20 V 0.193828 -0.166113 21 V 0.214740 -0.232345 22 V 0.215928 -0.224317 23 V 0.218960 -0.218653 24 V 0.220343 -0.215731 25 V 0.228951 -0.211366 26 V 0.236218 -0.207909 27 V 0.252607 -0.207515 28 V 0.255943 -0.216265 29 V 0.259817 -0.168771 Total kinetic energy from orbitals=-1.849773241611D+01 Exact polarizability: 88.768 -3.552 30.437 3.527 -4.778 29.065 Approx polarizability: 57.782 -3.297 20.492 1.824 -3.774 19.973 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 --- -612.3687 -1.9995 -1.0732 -0.7127 0.2677 0.8100 Low frequencies --- 1.3513 69.0968 118.3733 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.3266933 7.2301324 32.1194524 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 -- -612.3687 69.0968 118.3733 Red. masses -- 2.4951 1.0364 1.0505 Frc consts -- 0.5513 0.0029 0.0087 IR Inten -- 142.7441 0.1005 0.0869 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.12 0.11 0.00 0.00 0.00 0.01 -0.01 0.03 2 6 -0.13 0.01 0.05 0.00 0.01 -0.01 0.01 0.00 0.00 3 1 0.32 -0.18 0.42 0.01 0.01 -0.01 0.02 -0.01 0.04 4 1 0.24 0.49 0.05 0.00 0.04 -0.01 0.03 -0.01 0.00 5 7 0.03 0.06 -0.19 0.00 -0.01 -0.02 -0.01 -0.01 0.00 6 1 -0.10 0.27 0.35 -0.01 -0.02 -0.04 -0.02 -0.01 0.01 7 6 0.00 -0.01 -0.04 0.00 -0.01 0.03 -0.03 0.00 0.01 8 1 -0.05 -0.02 -0.08 -0.01 -0.02 0.04 0.20 -0.21 0.45 9 1 -0.03 -0.04 -0.06 0.01 0.01 0.05 -0.59 0.18 0.03 10 1 0.00 0.08 -0.03 -0.01 -0.02 0.05 0.25 0.06 -0.50 11 6 -0.09 -0.01 0.04 0.00 0.01 0.00 0.02 0.02 -0.03 12 1 -0.11 0.02 0.04 0.39 0.36 0.21 0.01 0.04 -0.02 13 1 -0.09 0.02 0.03 -0.19 -0.44 0.30 0.02 0.03 -0.03 14 1 -0.05 -0.02 0.01 -0.21 0.11 -0.53 0.04 0.02 -0.04 4 5 6 A A A Frequencies -- 167.1123 335.3179 407.5270 Red. masses -- 2.5533 2.3671 2.8642 Frc consts -- 0.0420 0.1568 0.2803 IR Inten -- 2.1181 21.9279 8.1240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.05 -0.03 -0.03 0.15 0.04 -0.08 -0.12 2 6 -0.01 0.06 0.02 0.16 0.19 -0.06 0.12 0.14 0.22 3 1 -0.14 -0.03 -0.15 -0.03 -0.06 0.17 -0.03 0.01 -0.32 4 1 0.00 0.05 0.02 0.23 0.31 -0.05 0.13 0.21 0.19 5 7 -0.01 0.12 0.05 -0.10 -0.06 0.03 0.12 -0.08 0.03 6 1 -0.01 0.11 0.05 -0.17 -0.19 -0.38 0.05 -0.06 0.03 7 6 0.23 -0.07 0.02 -0.01 0.01 -0.11 -0.12 -0.05 -0.01 8 1 0.42 -0.04 0.20 0.01 0.15 -0.21 -0.26 -0.18 -0.04 9 1 0.16 0.02 0.06 -0.07 -0.20 -0.26 -0.12 0.03 0.04 10 1 0.32 -0.27 -0.15 0.02 0.15 -0.17 -0.18 0.05 0.09 11 6 -0.19 -0.12 -0.04 0.01 -0.07 0.05 -0.10 0.07 -0.08 12 1 -0.20 -0.18 -0.06 0.10 -0.28 0.01 -0.37 0.13 -0.15 13 1 -0.15 -0.29 -0.10 0.00 -0.23 0.07 0.10 -0.15 -0.37 14 1 -0.39 -0.06 0.00 -0.26 0.00 0.18 -0.30 0.13 -0.12 7 8 9 A A A Frequencies -- 439.8252 540.8511 691.6949 Red. masses -- 1.7783 2.2233 1.2158 Frc consts -- 0.2027 0.3832 0.3427 IR Inten -- 87.3861 76.4411 43.1179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.09 0.10 -0.09 -0.05 -0.07 0.03 -0.03 2 6 0.11 0.07 -0.08 -0.07 -0.02 -0.08 0.00 -0.07 0.01 3 1 -0.01 -0.11 0.03 0.01 -0.14 -0.06 -0.15 0.06 -0.18 4 1 -0.06 -0.17 -0.08 0.16 0.19 -0.05 0.55 0.70 0.01 5 7 -0.03 0.11 0.01 0.05 0.19 0.13 -0.02 0.00 0.04 6 1 -0.18 0.38 0.70 0.07 -0.16 -0.77 0.01 0.06 0.20 7 6 -0.09 -0.05 0.03 -0.07 -0.08 0.01 -0.02 0.01 -0.01 8 1 -0.15 -0.16 0.05 -0.22 -0.24 0.02 0.06 0.05 0.03 9 1 -0.09 0.06 0.10 -0.12 0.04 0.07 0.05 0.02 0.02 10 1 -0.12 -0.05 0.08 -0.12 0.06 0.10 -0.01 -0.13 -0.02 11 6 0.06 -0.06 0.03 0.01 -0.01 0.01 0.05 -0.04 -0.01 12 1 0.17 -0.20 0.03 0.10 -0.08 0.02 0.02 0.06 0.01 13 1 0.01 -0.10 0.11 -0.06 0.03 0.10 0.05 0.02 -0.01 14 1 -0.05 -0.04 0.14 0.01 -0.02 0.06 0.18 -0.07 -0.08 10 11 12 A A A Frequencies -- 837.2563 979.8374 990.1908 Red. masses -- 1.2117 1.3678 1.4408 Frc consts -- 0.5005 0.7737 0.8323 IR Inten -- 53.8742 27.5542 43.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.09 0.00 0.00 -0.03 -0.01 0.02 0.01 2 6 0.02 0.00 0.02 0.05 0.05 0.02 0.02 0.04 0.01 3 1 0.38 -0.18 0.78 -0.06 -0.13 0.07 0.11 0.16 -0.03 4 1 0.02 0.06 0.02 -0.15 0.00 0.00 -0.13 -0.05 0.00 5 7 0.01 -0.01 0.02 -0.07 0.02 -0.01 0.06 0.07 -0.03 6 1 0.07 -0.07 -0.13 -0.18 0.00 -0.12 0.04 0.04 -0.12 7 6 -0.02 0.00 -0.03 0.07 0.01 0.00 -0.12 -0.06 0.07 8 1 0.06 -0.02 0.08 -0.17 -0.19 -0.05 0.28 0.43 -0.01 9 1 0.11 0.16 0.11 -0.08 0.10 0.03 -0.03 -0.51 -0.23 10 1 -0.03 -0.29 0.00 0.00 0.34 0.09 0.05 -0.33 -0.21 11 6 0.01 0.00 0.01 -0.01 -0.12 0.05 0.00 -0.06 0.02 12 1 -0.05 0.02 -0.01 -0.26 0.41 0.10 -0.11 0.18 0.04 13 1 0.06 -0.06 -0.06 0.12 0.12 -0.15 0.08 0.04 -0.09 14 1 -0.04 0.01 -0.01 0.48 -0.20 -0.33 0.23 -0.10 -0.16 13 14 15 A A A Frequencies -- 998.3287 1013.0951 1134.8227 Red. masses -- 1.4213 1.4127 2.0946 Frc consts -- 0.8346 0.8543 1.5893 IR Inten -- 23.3511 22.0523 5.2151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 0.05 -0.03 0.10 -0.04 0.15 0.12 2 6 0.05 0.04 0.00 0.03 0.04 0.01 0.04 0.00 -0.10 3 1 0.10 0.00 0.12 -0.09 0.06 -0.20 -0.09 0.07 0.07 4 1 0.13 0.00 0.01 -0.04 -0.14 0.02 0.00 0.06 -0.09 5 7 0.04 -0.05 0.04 0.00 0.00 0.00 0.05 0.00 -0.02 6 1 0.06 -0.03 0.08 -0.06 -0.01 -0.07 0.71 -0.02 0.17 7 6 0.01 -0.01 0.02 -0.07 0.04 -0.11 0.00 -0.18 -0.07 8 1 -0.02 0.02 -0.04 0.12 -0.07 0.20 -0.24 -0.41 -0.02 9 1 -0.06 -0.11 -0.06 0.29 0.45 0.25 -0.11 -0.02 0.01 10 1 0.02 0.12 -0.02 -0.12 -0.60 0.06 -0.08 -0.03 0.09 11 6 -0.14 0.00 -0.08 -0.03 -0.04 -0.01 -0.05 0.03 0.07 12 1 0.32 -0.04 0.06 0.04 0.06 0.03 -0.21 0.17 0.03 13 1 -0.44 0.51 0.44 -0.07 0.15 0.07 0.01 0.05 -0.04 14 1 0.33 -0.12 0.04 0.21 -0.09 -0.07 -0.03 0.03 -0.08 16 17 18 A A A Frequencies -- 1153.9434 1241.2410 1242.6944 Red. masses -- 3.1870 1.0995 1.0652 Frc consts -- 2.5004 0.9980 0.9692 IR Inten -- 21.6590 7.7505 46.9680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.06 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.10 0.09 0.25 -0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.21 -0.09 0.08 0.49 0.62 -0.07 -0.05 -0.06 0.00 4 1 -0.13 -0.06 0.21 0.01 0.00 0.01 0.01 0.00 0.01 5 7 -0.02 0.07 -0.10 0.01 0.00 0.02 0.01 0.00 0.00 6 1 0.13 0.03 -0.17 -0.38 0.05 -0.01 0.02 0.00 0.01 7 6 0.01 -0.11 -0.03 0.04 -0.04 -0.05 0.00 0.00 0.02 8 1 -0.17 -0.23 -0.06 0.03 -0.15 0.07 -0.07 0.02 -0.08 9 1 -0.13 -0.02 0.00 -0.21 -0.04 -0.07 0.06 0.03 0.04 10 1 -0.04 0.05 0.06 -0.14 -0.02 0.27 0.07 -0.01 -0.12 11 6 0.16 -0.10 -0.17 0.01 0.00 0.01 0.01 -0.05 0.05 12 1 0.52 -0.44 -0.10 -0.02 -0.09 -0.03 0.22 -0.19 0.03 13 1 0.00 -0.09 0.06 0.00 0.07 0.01 0.15 0.62 -0.21 14 1 0.18 -0.10 0.06 -0.05 0.02 -0.12 -0.43 0.14 -0.46 19 20 21 A A A Frequencies -- 1245.7989 1248.8627 1250.2239 Red. masses -- 1.0569 1.0552 1.0568 Frc consts -- 0.9665 0.9696 0.9732 IR Inten -- 32.7056 18.1099 24.7052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.08 0.11 -0.01 0.11 0.14 0.00 0.17 0.23 -0.04 4 1 0.08 -0.05 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 5 7 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 6 1 -0.03 0.00 0.00 -0.05 0.01 0.01 -0.14 0.02 -0.01 7 6 0.00 -0.01 0.00 -0.06 0.00 -0.01 0.00 -0.04 0.05 8 1 -0.03 -0.03 -0.02 0.00 -0.37 0.35 -0.40 0.04 -0.48 9 1 0.01 0.01 0.01 0.67 -0.24 -0.04 0.10 0.26 0.21 10 1 0.01 0.00 -0.02 0.13 0.33 -0.27 0.28 -0.12 -0.50 11 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.44 0.51 0.28 -0.01 -0.04 -0.02 -0.09 -0.01 -0.03 13 1 0.20 0.07 -0.34 -0.01 -0.02 0.01 -0.04 -0.09 0.07 14 1 -0.16 -0.01 0.50 0.02 0.00 -0.01 0.08 -0.02 0.02 22 23 24 A A A Frequencies -- 1294.9321 1327.2583 1337.8962 Red. masses -- 1.0747 1.2545 1.4321 Frc consts -- 1.0618 1.3021 1.5104 IR Inten -- 8.4365 11.7323 80.9256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.01 -0.09 -0.02 -0.01 -0.07 -0.01 2 6 -0.01 0.01 0.01 -0.04 0.06 0.00 -0.03 0.05 0.01 3 1 -0.08 -0.07 0.02 0.25 0.24 -0.07 0.16 0.16 -0.05 4 1 0.77 -0.56 0.09 0.20 -0.15 0.02 -0.01 -0.02 0.01 5 7 -0.01 0.01 -0.04 -0.07 0.00 0.01 -0.06 0.01 0.01 6 1 -0.14 0.02 -0.09 0.59 -0.07 0.09 0.45 -0.05 0.05 7 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.02 0.04 0.01 8 1 0.00 -0.02 0.01 0.14 0.18 -0.03 -0.01 -0.01 0.01 9 1 -0.02 -0.05 -0.03 0.03 0.16 0.11 0.00 -0.01 -0.02 10 1 -0.01 -0.01 0.01 0.00 0.19 0.02 0.01 -0.01 0.00 11 6 0.00 0.00 0.04 -0.03 0.02 0.03 0.12 -0.09 -0.06 12 1 -0.16 0.06 0.01 0.21 -0.23 0.02 -0.40 0.36 -0.05 13 1 -0.03 0.01 0.07 0.15 -0.17 -0.23 -0.22 0.24 0.37 14 1 -0.04 0.02 -0.02 0.28 -0.06 -0.15 -0.36 0.07 0.16 25 26 27 A A A Frequencies -- 1339.1149 1396.4029 1507.3798 Red. masses -- 1.2815 7.2363 6.9292 Frc consts -- 1.3539 8.3136 9.2764 IR Inten -- 78.1153 21.3115 26.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.32 0.17 -0.10 0.37 0.26 -0.12 2 6 -0.01 0.02 0.00 0.29 -0.26 0.17 -0.29 0.24 -0.13 3 1 0.02 0.02 -0.02 0.25 0.14 -0.05 0.03 -0.24 0.06 4 1 0.05 -0.03 0.00 -0.15 0.09 0.09 -0.05 0.09 -0.07 5 7 -0.02 0.00 0.00 -0.42 0.08 -0.06 -0.09 -0.24 0.23 6 1 0.15 -0.02 0.02 0.28 -0.07 -0.17 -0.16 -0.13 0.47 7 6 0.05 0.14 0.03 -0.06 -0.08 -0.01 -0.06 -0.08 -0.01 8 1 -0.42 -0.44 0.01 0.05 0.07 -0.03 0.06 0.07 -0.02 9 1 -0.12 -0.38 -0.30 -0.09 -0.15 -0.11 -0.07 -0.13 -0.10 10 1 0.05 -0.52 -0.05 -0.02 -0.26 -0.01 -0.01 -0.23 0.00 11 6 -0.02 0.01 0.01 -0.07 0.08 0.02 0.08 -0.07 -0.02 12 1 0.10 -0.09 0.01 0.10 -0.14 0.00 -0.06 0.02 -0.02 13 1 0.06 -0.08 -0.10 -0.08 0.15 0.11 0.07 -0.12 -0.10 14 1 0.12 -0.03 -0.04 -0.19 0.07 0.03 0.11 -0.04 -0.07 28 29 30 A A A Frequencies -- 2684.4293 2686.7573 2691.2918 Red. masses -- 1.0843 1.0850 1.0835 Frc consts -- 4.6035 4.6144 4.6236 IR Inten -- 52.1681 32.7847 24.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.02 -0.02 -0.07 0.06 0.05 -0.12 0.11 0.09 4 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.06 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.06 0.03 -0.05 -0.04 0.00 0.07 8 1 -0.07 0.06 0.07 0.16 -0.15 -0.20 0.44 -0.39 -0.39 9 1 0.01 0.00 0.00 -0.10 -0.25 0.39 0.07 0.36 -0.53 10 1 -0.10 0.00 -0.06 0.71 0.01 0.38 0.04 0.00 0.07 11 6 0.05 0.07 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 12 1 -0.09 -0.07 0.37 -0.02 -0.02 0.08 -0.05 -0.04 0.14 13 1 -0.29 0.03 -0.22 -0.02 0.00 -0.02 0.07 0.00 0.04 14 1 -0.22 -0.79 -0.06 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 31 32 33 A A A Frequencies -- 2694.3565 2728.9275 2739.3044 Red. masses -- 1.0836 1.0671 1.0694 Frc consts -- 4.6349 4.6822 4.7278 IR Inten -- 38.9305 217.4961 56.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.04 -0.03 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 3 1 -0.01 0.01 0.00 0.39 -0.37 -0.29 -0.48 0.45 0.35 4 1 -0.01 0.01 0.22 -0.05 0.03 0.73 -0.05 0.02 0.62 5 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 7 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 8 1 0.08 -0.08 -0.08 0.03 -0.03 -0.03 -0.03 0.03 0.03 9 1 0.01 0.06 -0.08 0.01 0.06 -0.09 -0.01 -0.06 0.09 10 1 0.05 0.00 0.03 0.12 0.00 0.07 -0.10 0.00 -0.06 11 6 0.03 -0.01 0.07 -0.01 0.00 -0.02 0.00 0.00 -0.01 12 1 0.21 0.18 -0.60 -0.02 -0.01 0.05 -0.02 -0.01 0.04 13 1 -0.58 -0.01 -0.36 0.17 0.00 0.11 0.11 0.00 0.07 14 1 0.00 -0.04 0.04 -0.03 -0.07 -0.01 -0.02 -0.04 -0.01 34 35 36 A A A Frequencies -- 2782.2586 2783.3452 2798.7747 Red. masses -- 1.0322 1.0314 1.0700 Frc consts -- 4.7079 4.7077 4.9383 IR Inten -- 31.0983 38.4501 99.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 1 -0.07 0.07 0.05 0.05 -0.05 -0.04 -0.02 0.02 0.02 4 1 0.01 -0.01 -0.11 0.01 0.00 -0.06 0.00 0.00 -0.05 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.03 6 1 -0.01 -0.08 0.03 -0.01 -0.08 0.03 0.14 0.92 -0.34 7 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 8 1 -0.26 0.21 0.24 0.28 -0.23 -0.26 0.00 0.00 0.00 9 1 0.05 0.20 -0.32 -0.05 -0.22 0.35 0.00 -0.01 0.01 10 1 0.32 -0.01 0.17 -0.35 0.02 -0.19 -0.01 0.00 -0.01 11 6 -0.02 0.02 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 12 1 0.12 0.13 -0.41 0.11 0.11 -0.37 0.02 0.02 -0.07 13 1 0.34 0.01 0.24 0.31 0.01 0.22 0.06 0.00 0.04 14 1 -0.12 -0.37 -0.02 -0.11 -0.34 -0.02 -0.02 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 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 -- 200.74834 510.64931 624.20760 X 0.99998 -0.00145 -0.00593 Y 0.00156 0.99983 0.01837 Z 0.00590 -0.01837 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43145 0.16962 0.13876 Rotational constants (GHZ): 8.99007 3.53421 2.89125 1 imaginary frequencies ignored. Zero-point vibrational energy 292478.1 (Joules/Mol) 69.90395 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.41 170.31 240.44 482.45 586.34 (Kelvin) 632.81 778.16 995.19 1204.62 1409.77 1424.66 1436.37 1457.62 1632.75 1660.27 1785.87 1787.96 1792.42 1796.83 1798.79 1863.12 1909.63 1924.93 1926.69 2009.11 2168.78 3862.29 3865.64 3872.16 3876.57 3926.31 3941.24 4003.04 4004.61 4026.81 Zero-point correction= 0.111399 (Hartree/Particle) Thermal correction to Energy= 0.117989 Thermal correction to Enthalpy= 0.118933 Thermal correction to Gibbs Free Energy= 0.081408 Sum of electronic and zero-point Energies= 0.196515 Sum of electronic and thermal Energies= 0.203104 Sum of electronic and thermal Enthalpies= 0.204048 Sum of electronic and thermal Free Energies= 0.166524 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.039 22.421 78.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.662 Vibrational 72.261 16.459 14.615 Vibration 1 0.598 1.969 4.179 Vibration 2 0.609 1.934 3.127 Vibration 3 0.624 1.883 2.468 Vibration 4 0.716 1.605 1.234 Vibration 5 0.772 1.454 0.935 Vibration 6 0.800 1.383 0.827 Vibration 7 0.896 1.160 0.563 Q Log10(Q) Ln(Q) Total Bot 0.358826D-37 -37.445116 -86.220567 Total V=0 0.623408D+14 13.794772 31.763637 Vib (Bot) 0.168255D-49 -49.774031 -114.608943 Vib (Bot) 1 0.298521D+01 0.474974 1.093669 Vib (Bot) 2 0.172703D+01 0.237299 0.546402 Vib (Bot) 3 0.120706D+01 0.081728 0.188187 Vib (Bot) 4 0.555389D+00 -0.255403 -0.588087 Vib (Bot) 5 0.434938D+00 -0.361573 -0.832552 Vib (Bot) 6 0.393100D+00 -0.405497 -0.933692 Vib (Bot) 7 0.292701D+00 -0.533576 -1.228605 Vib (V=0) 0.292319D+02 1.465857 3.375261 Vib (V=0) 1 0.352679D+01 0.547379 1.260388 Vib (V=0) 2 0.229795D+01 0.361341 0.832018 Vib (V=0) 3 0.180652D+01 0.256842 0.591402 Vib (V=0) 4 0.124730D+01 0.095971 0.220981 Vib (V=0) 5 0.116270D+01 0.065468 0.150745 Vib (V=0) 6 0.113602D+01 0.055388 0.127535 Vib (V=0) 7 0.107937D+01 0.033172 0.076381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.905521D+05 4.956898 11.413680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000561 -0.000000101 0.000000419 2 6 0.000000035 -0.000000540 0.000001296 3 1 0.000000230 0.000000373 0.000000048 4 1 0.000000112 0.000000037 -0.000000155 5 7 -0.000000692 0.000000382 -0.000000990 6 1 0.000000199 -0.000000123 0.000000030 7 6 -0.000000071 -0.000000244 -0.000000223 8 1 -0.000000014 -0.000000093 -0.000000056 9 1 -0.000000014 0.000000084 -0.000000008 10 1 0.000000000 -0.000000109 -0.000000075 11 6 -0.000000361 0.000000250 -0.000000170 12 1 0.000000016 -0.000000055 -0.000000082 13 1 -0.000000131 0.000000129 0.000000053 14 1 0.000000130 0.000000011 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001296 RMS 0.000000338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000644 RMS 0.000000233 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 --- -0.10073 0.00033 0.00097 0.00687 0.01582 Eigenvalues --- 0.01864 0.03471 0.04519 0.04578 0.04595 Eigenvalues --- 0.04647 0.07158 0.10058 0.10313 0.10855 Eigenvalues --- 0.11128 0.11425 0.11797 0.12493 0.13045 Eigenvalues --- 0.13491 0.16107 0.17190 0.25934 0.25977 Eigenvalues --- 0.26182 0.26191 0.27295 0.27771 0.27913 Eigenvalues --- 0.27983 0.28491 0.41984 0.43202 0.52542 Eigenvalues --- 0.67649 Eigenvectors required to have negative eigenvalues: A7 D12 D3 D14 D1 1 -0.58172 -0.38194 -0.38153 -0.30597 -0.29184 A8 D11 D13 D4 A9 1 0.26253 -0.20787 -0.13190 -0.09426 0.09334 Angle between quadratic step and forces= 83.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 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 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R2 2.62596 0.00000 0.00000 0.00000 0.00000 2.62596 R3 2.81613 0.00000 0.00000 0.00000 0.00000 2.81613 R4 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R5 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R6 2.80640 0.00000 0.00000 0.00000 0.00000 2.80640 R7 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 R8 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 R9 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 R10 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R11 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R12 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R13 2.07956 0.00000 0.00000 0.00000 0.00000 2.07956 A1 2.12138 0.00000 0.00000 0.00000 0.00000 2.12137 A2 2.02919 0.00000 0.00000 0.00000 0.00000 2.02919 A3 2.10459 0.00000 0.00000 0.00000 0.00000 2.10459 A4 2.14691 0.00000 0.00000 0.00000 0.00000 2.14692 A5 2.05723 0.00000 0.00000 0.00000 0.00000 2.05723 A6 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 A7 1.62025 0.00000 0.00000 0.00000 0.00000 1.62025 A8 2.19404 0.00000 0.00000 0.00000 0.00000 2.19404 A9 2.18273 0.00000 0.00000 0.00000 0.00000 2.18273 A10 1.96853 0.00000 0.00000 0.00000 0.00000 1.96853 A11 1.93997 0.00000 0.00000 0.00000 0.00000 1.93997 A12 1.92973 0.00000 0.00000 0.00000 0.00000 1.92973 A13 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A14 1.87050 0.00000 0.00000 0.00000 0.00000 1.87050 A15 1.87765 0.00000 0.00000 0.00000 0.00000 1.87765 A16 1.96087 0.00000 0.00000 0.00000 0.00000 1.96087 A17 1.94138 0.00000 0.00000 0.00000 0.00000 1.94137 A18 1.93780 0.00000 0.00000 0.00000 0.00000 1.93781 A19 1.87990 0.00000 0.00000 0.00000 0.00000 1.87990 A20 1.86580 0.00000 0.00000 0.00000 0.00000 1.86580 A21 1.87394 0.00000 0.00000 0.00000 0.00000 1.87394 D1 2.03018 0.00000 0.00000 0.00000 0.00000 2.03017 D2 -0.37952 0.00000 0.00000 0.00000 0.00000 -0.37952 D3 -1.37299 0.00000 0.00000 0.00000 0.00000 -1.37299 D4 2.50051 0.00000 0.00000 -0.00001 -0.00001 2.50050 D5 3.00078 0.00000 0.00000 0.00002 0.00002 3.00081 D6 -1.17735 0.00000 0.00000 0.00002 0.00002 -1.17732 D7 0.90679 0.00000 0.00000 0.00002 0.00002 0.90681 D8 0.10749 0.00000 0.00000 0.00003 0.00003 0.10751 D9 2.21254 0.00000 0.00000 0.00003 0.00003 2.21257 D10 -1.98651 0.00000 0.00000 0.00003 0.00003 -1.98648 D11 -0.89007 0.00000 0.00000 0.00001 0.00001 -0.89007 D12 1.52678 0.00000 0.00000 0.00001 0.00001 1.52679 D13 2.22912 0.00000 0.00000 0.00001 0.00001 2.22913 D14 -1.63721 0.00000 0.00000 0.00002 0.00002 -1.63719 D15 -2.74990 0.00000 0.00000 -0.00005 -0.00005 -2.74994 D16 -0.64088 0.00000 0.00000 -0.00005 -0.00005 -0.64093 D17 1.44485 0.00000 0.00000 -0.00005 -0.00005 1.44480 D18 0.41295 0.00000 0.00000 -0.00006 -0.00006 0.41289 D19 2.52197 0.00000 0.00000 -0.00006 -0.00006 2.52191 D20 -1.67550 0.00000 0.00000 -0.00006 -0.00006 -1.67555 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.496207D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3896 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4902 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4031 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4851 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0049 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0985 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(11,12) 1.099 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(11,14) 1.1005 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.5459 -DE/DX = 0.0 ! ! A2 A(3,1,7) 116.2641 -DE/DX = 0.0 ! ! A3 A(5,1,7) 120.5842 -DE/DX = 0.0 ! ! A4 A(4,2,5) 123.0092 -DE/DX = 0.0 ! ! A5 A(4,2,11) 117.8706 -DE/DX = 0.0 ! ! A6 A(5,2,11) 119.1083 -DE/DX = 0.0 ! ! A7 A(1,5,2) 92.8333 -DE/DX = 0.0 ! ! A8 A(1,5,6) 125.7092 -DE/DX = 0.0 ! ! A9 A(2,5,6) 125.0615 -DE/DX = 0.0 ! ! A10 A(1,7,8) 112.7882 -DE/DX = 0.0 ! ! A11 A(1,7,9) 111.1521 -DE/DX = 0.0 ! ! A12 A(1,7,10) 110.5655 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.3413 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.1716 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.5812 -DE/DX = 0.0 ! ! A16 A(2,11,12) 112.3494 -DE/DX = 0.0 ! ! A17 A(2,11,13) 111.2328 -DE/DX = 0.0 ! ! A18 A(2,11,14) 111.0279 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.7106 -DE/DX = 0.0 ! ! A20 A(12,11,14) 106.9024 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.3688 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 116.3205 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -21.7448 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -78.6663 -DE/DX = 0.0 ! ! D4 D(7,1,5,6) 143.2684 -DE/DX = 0.0 ! ! D5 D(3,1,7,8) 171.9322 -DE/DX = 0.0 ! ! D6 D(3,1,7,9) -67.457 -DE/DX = 0.0 ! ! D7 D(3,1,7,10) 51.9552 -DE/DX = 0.0 ! ! D8 D(5,1,7,8) 6.1585 -DE/DX = 0.0 ! ! D9 D(5,1,7,9) 126.7693 -DE/DX = 0.0 ! ! D10 D(5,1,7,10) -113.8185 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) -50.9973 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) 87.4782 -DE/DX = 0.0 ! ! D13 D(11,2,5,1) 127.7193 -DE/DX = 0.0 ! ! D14 D(11,2,5,6) -93.8052 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -157.5574 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -36.7194 -DE/DX = 0.0 ! ! D17 D(4,2,11,14) 82.7838 -DE/DX = 0.0 ! ! D18 D(5,2,11,12) 23.66 -DE/DX = 0.0 ! ! D19 D(5,2,11,13) 144.498 -DE/DX = 0.0 ! ! D20 D(5,2,11,14) -95.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C4H9N1|MPG15|21-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ts_a ttempt_1||0,1|C,-0.9691195439,0.6693805785,-0.1208670593|C,1.018085597 4,0.7183127618,0.2547089823|H,-1.7755097832,1.2351033126,0.3353313825| H,0.8528265106,0.7506709566,1.3247786002|N,0.1397857204,1.2996524205,- 0.6722931394|H,0.177541788,2.2545856075,-0.9829696799|C,-1.2558048821, -0.7616263908,-0.4222403229|H,-0.4586985103,-1.2414016475,-1.007375954 8|H,-1.3800978755,-1.3439132976,0.5008607003|H,-2.185509827,-0.8555549 264,-1.0019270817|C,2.2189415534,-0.0012934271,-0.2408584151|H,2.52301 74741,0.3334857696,-1.242532713|H,3.0743692856,0.1412588427,0.43305072 05|H,2.0308535826,-1.0834399104,-0.3085817598||Version=EM64W-G09RevD.0 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:14:56 2018.