Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Per icyclic\Trans\ring open.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.56422 -4.30626 0.24951 H 1.10569 -3.98224 1.02529 C 2.41022 -5.57835 0.85809 H 2.36315 -5.31054 1.89296 H 2.80716 -6.56746 0.76333 H 3.04322 -4.88882 0.33966 C -1.28679 -2.85138 0.24688 H -2.35596 -2.84942 0.20484 H -0.96408 -2.35891 1.14032 H -0.89539 -2.33644 -0.60549 C 0.9956 -5.5326 0.25116 C -0.77578 -4.30412 0.24829 H 0.51936 -6.27924 -0.06873 H -1.13245 -4.80852 -0.62536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.3 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.34 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,13) 0.9416 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 97.1812 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7966 calculate D2E/DX2 analytically ! ! A3 A(11,1,12) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(4,3,5) 109.4713 calculate D2E/DX2 analytically ! ! A5 A(4,3,6) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(5,3,11) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(6,3,11) 109.4712 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 109.4713 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 109.4712 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A14 A(9,7,12) 109.4712 calculate D2E/DX2 analytically ! ! A15 A(10,7,12) 109.4712 calculate D2E/DX2 analytically ! ! A16 A(1,11,3) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 125.434 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 125.0948 calculate D2E/DX2 analytically ! ! A19 A(1,12,7) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,11,3) -26.769 calculate D2E/DX2 analytically ! ! D2 D(2,1,11,13) 153.2492 calculate D2E/DX2 analytically ! ! D3 D(12,1,11,3) -155.3489 calculate D2E/DX2 analytically ! ! D4 D(12,1,11,13) 24.6694 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,7) 67.3005 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,14) -172.6995 calculate D2E/DX2 analytically ! ! D7 D(11,1,12,7) 179.9786 calculate D2E/DX2 analytically ! ! D8 D(11,1,12,14) -60.0214 calculate D2E/DX2 analytically ! ! D9 D(4,3,11,1) 66.0674 calculate D2E/DX2 analytically ! ! D10 D(4,3,11,13) -113.9508 calculate D2E/DX2 analytically ! ! D11 D(5,3,11,1) -173.9326 calculate D2E/DX2 analytically ! ! D12 D(5,3,11,13) 6.0492 calculate D2E/DX2 analytically ! ! D13 D(6,3,11,1) -53.9326 calculate D2E/DX2 analytically ! ! D14 D(6,3,11,13) 126.0492 calculate D2E/DX2 analytically ! ! D15 D(8,7,12,1) 177.6673 calculate D2E/DX2 analytically ! ! D16 D(8,7,12,14) 57.6673 calculate D2E/DX2 analytically ! ! D17 D(9,7,12,1) -62.3327 calculate D2E/DX2 analytically ! ! D18 D(9,7,12,14) 177.6673 calculate D2E/DX2 analytically ! ! D19 D(10,7,12,1) 57.6673 calculate D2E/DX2 analytically ! ! D20 D(10,7,12,14) -62.3327 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.564221 -4.306258 0.249515 2 1 0 1.105687 -3.982235 1.025287 3 6 0 2.410217 -5.578345 0.858085 4 1 0 2.363155 -5.310537 1.892959 5 1 0 2.807162 -6.567464 0.763331 6 1 0 3.043218 -4.888820 0.339661 7 6 0 -1.286793 -2.851378 0.246882 8 1 0 -2.355965 -2.849421 0.204844 9 1 0 -0.964076 -2.358905 1.140316 10 1 0 -0.895394 -2.336436 -0.605492 11 6 0 0.995597 -5.532599 0.251159 12 6 0 -0.775777 -4.304121 0.248289 13 1 0 0.519360 -6.279244 -0.068730 14 1 0 -1.132450 -4.808519 -0.625363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 C 2.322986 2.068168 0.000000 4 H 2.635460 2.024467 1.070000 0.000000 5 H 3.226119 3.105969 1.070000 1.747303 0.000000 6 H 2.548123 2.246331 1.070000 1.747303 1.747303 7 C 2.354343 2.758390 4.634415 4.698846 5.553060 8 H 3.263718 3.733555 5.530844 5.583629 6.386989 9 H 2.630856 2.632936 4.672291 4.510994 5.663596 10 H 2.596480 3.061441 4.855831 5.070076 5.786553 11 C 1.300000 1.736382 1.540000 2.148263 2.148263 12 C 1.340000 2.060884 3.485119 3.683844 4.269127 13 H 1.998991 2.610920 2.219366 2.861154 2.451415 14 H 1.973922 2.901146 3.917108 4.337421 4.532428 6 7 8 9 10 6 H 0.000000 7 C 4.786310 0.000000 8 H 5.773084 1.070000 0.000000 9 H 4.806238 1.070000 1.747303 0.000000 10 H 4.787550 1.070000 1.747303 1.747303 0.000000 11 C 2.148263 3.521117 4.293548 3.834482 3.811188 12 C 3.864576 1.540000 2.148263 2.148263 2.148263 13 H 2.910313 3.887424 4.483974 4.362503 4.223195 14 H 4.286481 2.148263 2.454444 3.024331 2.483503 11 12 13 14 11 C 0.000000 12 C 2.155675 0.000000 13 H 0.941600 2.383064 0.000000 14 H 2.412710 1.070000 2.280646 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003892 -0.150070 0.220551 2 1 0 0.343282 -0.986546 -0.209707 3 6 0 2.302828 -0.344629 -0.050202 4 1 0 2.235945 -0.953567 -0.927482 5 1 0 3.188801 0.253434 -0.097856 6 1 0 2.341420 -0.970852 0.816548 7 6 0 -2.331392 -0.343077 -0.007765 8 1 0 -3.193795 0.202673 -0.329197 9 1 0 -2.251372 -1.248453 -0.572381 10 1 0 -2.425139 -0.578185 1.031867 11 6 0 1.068405 0.572315 0.033540 12 6 0 -1.070421 0.512895 -0.228813 13 1 0 1.085292 1.510925 -0.039520 14 1 0 -1.168196 1.436035 0.303309 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0553950 2.4576058 2.2908096 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 0.007355128277 -0.283591102944 0.416781608432 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.648708095948 -1.864302157572 -0.396288962671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 4.351713798490 -0.651254583906 -0.094867874334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.225324166651 -1.801980941258 -1.752687723675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 6.025961225326 0.478921574607 -0.184920852051 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 4.424642523026 -1.834643858640 1.543052575860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -4.405692757903 -0.648321752146 -0.014674003459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -6.035397756432 0.382996646611 -0.622091559641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 -4.254475669172 -2.359234588690 -1.081642969240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 19 - 19 -4.582848813906 -1.092611546200 1.949946687696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 20 - 23 2.018992011731 1.081518797005 0.063381511465 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 -2.022802228657 0.969231950279 -0.432394233647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.050905336736 2.855233542145 -0.074681341134 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 -2.207569948085 2.713712582218 0.573170485682 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 117.2237448904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.127708945019 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0068 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.32D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.31D-03 Max=2.18D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.55D-04 Max=6.03D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.34D-04 Max=9.40D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.28D-05 Max=1.07D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=3.06D-06 Max=2.09D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=5.25D-07 Max=2.72D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 22 RMS=8.73D-08 Max=5.39D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.17D-08 Max=4.98D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.64D-09 Max=6.68D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -1.26525 -1.01060 -0.93215 -0.81934 -0.78181 Alpha occ. eigenvalues -- -0.61982 -0.59202 -0.55680 -0.52674 -0.51163 Alpha occ. eigenvalues -- -0.49275 -0.47645 -0.46283 -0.44009 -0.27945 Alpha virt. eigenvalues -- 0.00437 0.13320 0.14022 0.15392 0.19518 Alpha virt. eigenvalues -- 0.20722 0.20906 0.21493 0.22179 0.22793 Alpha virt. eigenvalues -- 0.24451 0.25215 0.26079 0.27043 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.26525 -1.01060 -0.93215 -0.81934 -0.78181 1 1 N 1S 0.71356 -0.09567 -0.20496 -0.23191 -0.05963 2 1PX 0.07816 0.31757 -0.04297 -0.06026 0.43824 3 1PY 0.08355 -0.06133 -0.06866 0.48741 -0.01382 4 1PZ -0.11295 0.01728 0.01816 0.06485 0.04797 5 2 H 1S 0.27998 0.06158 -0.01192 -0.35356 0.03873 6 3 C 1S 0.14290 0.43530 0.48458 0.01703 -0.28338 7 1PX -0.08643 -0.05921 0.03342 0.00972 -0.19814 8 1PY 0.01366 0.02282 -0.00685 0.13135 0.11709 9 1PZ 0.00332 0.00627 -0.00346 0.00722 0.02499 10 4 H 1S 0.06986 0.19567 0.22889 -0.04224 -0.17832 11 5 H 1S 0.03937 0.18324 0.23723 0.05614 -0.18905 12 6 H 1S 0.06645 0.19776 0.22755 -0.03309 -0.16609 13 7 C 1S 0.07457 -0.40463 0.50893 -0.06972 0.30451 14 1PX 0.05449 -0.07697 -0.01176 0.02246 -0.19937 15 1PY 0.01041 -0.03578 0.00439 0.08140 -0.09502 16 1PZ 0.00245 -0.00607 0.00202 0.01182 0.00127 17 8 H 1S 0.01919 -0.16648 0.24301 -0.02040 0.20611 18 9 H 1S 0.03630 -0.17505 0.23532 -0.07726 0.18209 19 10 H 1S 0.03588 -0.18636 0.24006 -0.03610 0.16697 20 11 C 1S 0.37839 0.28510 0.05546 0.38216 0.34778 21 1PX -0.18131 0.13313 0.22679 -0.01677 -0.07980 22 1PY -0.13534 -0.10671 -0.02707 0.30284 0.00241 23 1PZ 0.01040 0.00199 -0.02308 0.01023 0.03989 24 12 C 1S 0.27511 -0.38790 0.12475 0.24126 -0.33738 25 1PX 0.16931 0.04379 -0.21374 0.06037 -0.14510 26 1PY -0.08285 0.09745 -0.04619 0.19113 0.03220 27 1PZ 0.06150 -0.08266 0.00426 0.07454 -0.08421 28 13 H 1S 0.12930 0.09709 0.02782 0.36896 0.17907 29 14 H 1S 0.09925 -0.15820 0.05782 0.23250 -0.14956 6 7 8 9 10 O O O O O Eigenvalues -- -0.61982 -0.59202 -0.55680 -0.52674 -0.51163 1 1 N 1S -0.01843 -0.16969 0.14005 0.06081 0.13539 2 1PX -0.30529 0.15020 -0.08175 -0.02749 0.06679 3 1PY -0.25361 -0.30722 -0.26338 -0.07528 -0.07239 4 1PZ -0.25730 -0.18962 0.38742 0.11593 0.00283 5 2 H 1S 0.15059 0.24570 0.07595 0.04187 0.06178 6 3 C 1S -0.04099 -0.06759 -0.01908 -0.00425 -0.01010 7 1PX 0.01715 -0.27654 0.00475 0.00797 0.46970 8 1PY 0.24811 0.05947 0.23712 0.04993 0.33584 9 1PZ -0.13313 -0.10447 0.43113 -0.45701 -0.07969 10 4 H 1S -0.03419 0.01813 -0.34909 0.24998 -0.11358 11 5 H 1S 0.08545 -0.15891 0.07151 0.03702 0.41130 12 6 H 1S -0.18321 -0.12025 0.14297 -0.28968 -0.17976 13 7 C 1S -0.01668 -0.06441 -0.02968 -0.00752 -0.00049 14 1PX 0.13863 0.13501 0.14216 -0.08946 -0.33419 15 1PY -0.16827 0.34583 0.10329 0.07692 0.26730 16 1PZ -0.06598 -0.11986 0.21493 0.55132 -0.21007 17 8 H 1S -0.12242 0.03831 -0.10059 -0.04303 0.33392 18 9 H 1S 0.11459 -0.17134 -0.14619 -0.26213 -0.09774 19 10 H 1S -0.03593 -0.16617 0.10616 0.37196 -0.16818 20 11 C 1S 0.14138 0.08336 0.04698 -0.01667 -0.09282 21 1PX 0.27279 0.18185 0.25817 0.02898 -0.08799 22 1PY 0.35447 -0.08500 0.08788 0.03181 0.06520 23 1PZ -0.21501 -0.14694 0.27904 -0.08490 0.01323 24 12 C 1S -0.04470 0.31132 -0.02355 -0.11684 -0.04443 25 1PX 0.11464 -0.31173 -0.16872 0.01852 -0.00632 26 1PY -0.31786 0.22026 -0.01704 0.09793 0.10569 27 1PZ -0.11133 -0.10353 0.20911 0.22496 -0.04865 28 13 H 1S 0.31354 0.02273 0.08348 0.01805 -0.01535 29 14 H 1S -0.23503 0.29146 0.05834 0.06915 0.02703 11 12 13 14 15 O O O O O Eigenvalues -- -0.49275 -0.47645 -0.46283 -0.44009 -0.27945 1 1 N 1S -0.00473 0.15234 -0.07844 0.04378 -0.02025 2 1PX 0.08180 -0.01365 0.28301 -0.18710 0.04184 3 1PY 0.18043 -0.11906 -0.15680 -0.13070 -0.03004 4 1PZ 0.12305 0.51604 -0.10461 0.07093 0.01660 5 2 H 1S -0.17216 0.00114 0.18738 0.08504 0.02598 6 3 C 1S 0.04267 -0.01960 -0.05847 0.02689 0.00239 7 1PX -0.08125 0.01135 0.38365 -0.21496 -0.02281 8 1PY 0.47991 -0.21701 -0.05664 0.08557 0.00500 9 1PZ -0.18820 -0.32198 0.03059 0.01852 -0.08942 10 4 H 1S -0.06872 0.28857 -0.03696 -0.02271 0.09446 11 5 H 1S 0.17137 -0.08123 0.18749 -0.08775 -0.01161 12 6 H 1S -0.30916 -0.11072 0.03066 -0.01863 -0.08790 13 7 C 1S 0.01193 0.00278 -0.00925 -0.08150 -0.02618 14 1PX 0.28358 0.13728 0.24235 -0.40593 -0.07152 15 1PY -0.19172 -0.02137 -0.37018 -0.37270 -0.03729 16 1PZ -0.09693 -0.34596 0.09430 -0.11134 0.11091 17 8 H 1S -0.20975 -0.01027 -0.31378 0.09049 -0.01095 18 9 H 1S 0.17489 0.16031 0.21486 0.23185 -0.05389 19 10 H 1S -0.05230 -0.25799 0.11297 -0.03551 0.12502 20 11 C 1S 0.04215 -0.00016 -0.06320 -0.05899 -0.04157 21 1PX 0.13004 -0.02909 -0.25879 0.28265 0.11960 22 1PY -0.43407 0.22681 0.15310 -0.01907 0.07026 23 1PZ 0.05703 0.24546 -0.03328 -0.00927 0.63969 24 12 C 1S 0.07135 -0.06859 0.05752 -0.01103 0.25382 25 1PX -0.07162 -0.21296 -0.12006 0.33532 0.17386 26 1PY -0.05884 -0.02661 0.31801 0.41125 0.03670 27 1PZ 0.03198 0.15584 -0.06133 0.14682 -0.63264 28 13 H 1S -0.28813 0.15316 0.08493 -0.02992 0.00201 29 14 H 1S 0.00197 0.01788 0.25185 0.31096 -0.07806 16 17 18 19 20 V V V V V Eigenvalues -- 0.00437 0.13320 0.14022 0.15392 0.19518 1 1 N 1S -0.21999 0.30211 -0.36716 0.03938 -0.00215 2 1PX 0.02866 0.12510 0.05962 0.21155 0.21965 3 1PY 0.06658 0.04483 -0.08769 0.17457 0.47478 4 1PZ -0.48169 -0.23721 0.32793 0.07252 0.10228 5 2 H 1S 0.20215 -0.32749 0.26863 0.15971 0.45453 6 3 C 1S -0.01617 -0.14449 -0.16786 0.01284 -0.05614 7 1PX 0.01965 0.40924 0.32102 -0.04613 0.06526 8 1PY -0.00126 -0.29034 -0.24915 0.06054 0.13552 9 1PZ -0.01478 -0.03243 -0.02695 -0.00021 -0.01519 10 4 H 1S 0.06012 -0.01718 -0.07077 0.00976 0.07587 11 5 H 1S 0.01513 -0.14066 0.01682 -0.02611 -0.12370 12 6 H 1S -0.07253 -0.02888 -0.04313 0.03519 0.12587 13 7 C 1S 0.02692 0.01978 -0.01477 0.19722 -0.05202 14 1PX 0.04223 0.01251 0.01262 0.46518 -0.26908 15 1PY 0.04196 0.01034 -0.00847 0.32369 -0.12020 16 1PZ -0.02977 -0.00218 0.00087 -0.07371 0.03584 17 8 H 1S 0.02947 -0.03698 0.08470 0.06793 -0.12329 18 9 H 1S 0.02285 0.01527 -0.02755 0.08010 -0.02073 19 10 H 1S -0.08008 0.00265 -0.01355 0.04443 -0.03933 20 11 C 1S 0.02574 0.10877 0.29749 -0.21136 -0.16619 21 1PX 0.00166 0.61381 0.09954 0.19299 0.27542 22 1PY 0.00768 -0.11407 -0.32305 0.19010 0.23831 23 1PZ 0.57756 0.00481 -0.09205 -0.08216 -0.10025 24 12 C 1S -0.12136 -0.07751 0.22734 -0.18646 0.21845 25 1PX 0.06325 -0.12179 0.38514 0.48686 -0.24318 26 1PY -0.12329 0.07895 -0.21588 0.30515 -0.13005 27 1PZ 0.52473 0.00024 0.07847 -0.00017 0.07140 28 13 H 1S -0.02379 0.00893 0.01938 -0.04575 -0.13159 29 14 H 1S 0.07996 0.04337 -0.01038 -0.11902 -0.14781 21 22 23 24 25 V V V V V Eigenvalues -- 0.20722 0.20906 0.21493 0.22179 0.22793 1 1 N 1S -0.00377 -0.03173 0.04513 0.01053 0.01521 2 1PX -0.09779 0.01014 0.46633 0.07620 -0.23706 3 1PY 0.05446 -0.16003 -0.10256 -0.06105 0.15258 4 1PZ 0.02729 0.00157 0.01241 0.00504 -0.01523 5 2 H 1S 0.07472 -0.12253 -0.22902 -0.07962 0.17745 6 3 C 1S -0.00516 -0.09385 0.02860 0.00201 0.01861 7 1PX 0.06521 0.30398 -0.16169 -0.01875 0.05206 8 1PY -0.02760 0.51448 -0.01968 0.01256 -0.04461 9 1PZ 0.63171 0.01656 0.13604 0.01631 -0.02532 10 4 H 1S 0.51185 0.39570 0.07969 0.02096 -0.05829 11 5 H 1S -0.00415 -0.50916 0.12122 0.00587 -0.02569 12 6 H 1S -0.53456 0.34088 -0.12882 -0.00466 -0.01851 13 7 C 1S -0.00557 0.00431 0.03872 0.03839 0.04413 14 1PX -0.00781 0.06971 0.06936 -0.01706 0.33265 15 1PY 0.04232 -0.04016 -0.29518 0.08982 -0.44316 16 1PZ -0.00927 -0.00374 -0.00619 0.62940 0.10800 17 8 H 1S -0.03611 0.08587 0.21736 0.11599 0.50224 18 9 H 1S 0.03862 -0.05345 -0.30114 0.40016 -0.37064 19 10 H 1S 0.02443 -0.00744 -0.08090 -0.62119 -0.19465 20 11 C 1S 0.04586 0.07037 -0.26423 -0.03511 0.10914 21 1PX -0.00386 -0.10393 0.08597 -0.00518 0.00667 22 1PY -0.03469 -0.02905 0.16511 0.01249 -0.02842 23 1PZ -0.06173 0.00747 -0.07739 -0.01262 0.02395 24 12 C 1S -0.01778 -0.02278 0.09499 0.09527 -0.08730 25 1PX -0.04834 0.09600 0.17682 0.02369 -0.17129 26 1PY 0.09059 -0.06563 -0.38935 -0.00293 0.23584 27 1PZ -0.02339 -0.00833 0.05414 -0.00319 -0.06946 28 13 H 1S -0.01193 -0.04395 0.07429 0.02547 -0.07243 29 14 H 1S -0.07232 0.10290 0.29179 -0.07346 -0.11970 26 27 28 29 V V V V Eigenvalues -- 0.24451 0.25215 0.26079 0.27043 1 1 N 1S -0.01820 0.00112 -0.00940 -0.00022 2 1PX 0.04123 -0.16866 -0.08300 -0.07019 3 1PY 0.01622 0.21653 -0.01502 0.18710 4 1PZ 0.02388 0.05647 0.01422 0.00736 5 2 H 1S 0.05330 0.20485 0.02298 0.12466 6 3 C 1S 0.62402 -0.04024 -0.02372 -0.08595 7 1PX 0.21702 0.01000 0.00859 0.00251 8 1PY -0.01343 -0.04067 -0.00009 0.07415 9 1PZ -0.01263 0.00009 -0.00229 -0.00590 10 4 H 1S -0.35565 -0.00724 0.00990 0.05612 11 5 H 1S -0.51966 0.03768 0.00918 0.00758 12 6 H 1S -0.35454 0.00182 0.01288 0.06824 13 7 C 1S 0.01331 -0.02376 0.64200 -0.01935 14 1PX -0.02212 0.05436 -0.17286 0.02411 15 1PY 0.01284 0.11602 -0.05139 0.00474 16 1PZ 0.00586 0.08880 -0.02177 0.01396 17 8 H 1S -0.02803 0.01256 -0.47622 0.02451 18 9 H 1S 0.00405 0.11705 -0.39681 0.01541 19 10 H 1S -0.01282 -0.03988 -0.35854 0.00264 20 11 C 1S -0.10196 0.11419 0.02967 -0.41089 21 1PX -0.08838 0.04438 -0.02021 0.03782 22 1PY 0.02018 0.06231 -0.04775 -0.46495 23 1PZ -0.00092 -0.01988 0.00837 0.02769 24 12 C 1S -0.01104 -0.43894 -0.08972 -0.10584 25 1PX 0.01851 -0.03440 0.10276 -0.06458 26 1PY -0.06200 -0.29890 0.07872 -0.01942 27 1PZ -0.01091 -0.32226 -0.05143 -0.06668 28 13 H 1S 0.08631 -0.18203 0.01265 0.71363 29 14 H 1S 0.05388 0.62840 0.04320 0.07059 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.44029 2 1PX -0.07120 1.11176 3 1PY -0.07783 -0.00033 1.16299 4 1PZ 0.16748 -0.02153 -0.00174 1.16655 5 2 H 1S 0.48517 0.18406 -0.73241 -0.27292 0.75174 6 3 C 1S -0.03119 -0.02197 0.03408 0.01268 0.00608 7 1PX 0.04225 0.02123 -0.00207 -0.01463 -0.01598 8 1PY 0.02267 -0.00548 0.00176 -0.00901 -0.05970 9 1PZ -0.01329 0.00063 -0.00873 -0.04691 -0.00048 10 4 H 1S -0.00519 -0.00483 0.00723 0.06281 0.03781 11 5 H 1S 0.04407 0.03923 0.00902 -0.01592 -0.00742 12 6 H 1S -0.03111 -0.01146 0.00442 -0.03999 0.03761 13 7 C 1S -0.01953 0.00720 0.01013 0.01140 -0.01199 14 1PX -0.03333 0.00187 -0.01468 0.03418 -0.00837 15 1PY 0.01522 0.00267 0.00733 0.00693 -0.02729 16 1PZ -0.02185 0.00472 -0.00607 -0.03920 0.02115 17 8 H 1S 0.04947 -0.03726 0.01650 -0.00579 -0.01140 18 9 H 1S -0.00644 0.00159 -0.00715 0.02780 0.01329 19 10 H 1S -0.03156 0.01524 -0.00228 -0.04910 0.02412 20 11 C 1S 0.20248 0.40351 0.30483 -0.04937 0.02980 21 1PX -0.32923 -0.41885 -0.41570 0.14107 0.02991 22 1PY -0.19578 -0.34790 -0.15665 0.08593 -0.00542 23 1PZ 0.19637 0.12734 0.01331 0.65925 -0.09747 24 12 C 1S 0.16535 -0.34225 0.20041 -0.27115 0.03539 25 1PX 0.34197 -0.38451 0.29995 -0.27679 -0.04690 26 1PY -0.26064 0.35014 -0.05355 0.08951 0.07646 27 1PZ 0.28459 -0.28385 0.07123 0.47682 -0.11643 28 13 H 1S -0.00242 -0.00121 -0.01626 0.00422 0.08097 29 14 H 1S -0.00367 -0.00823 -0.00522 0.06959 0.09172 6 7 8 9 10 6 3 C 1S 1.07679 7 1PX 0.03110 1.09912 8 1PY -0.02867 0.08139 1.11256 9 1PZ -0.00322 0.00671 -0.00710 1.15765 10 4 H 1S 0.51198 -0.07251 -0.46680 -0.69422 0.85338 11 5 H 1S 0.50398 0.69425 0.47741 -0.03689 0.02953 12 6 H 1S 0.50956 0.01686 -0.48317 0.68775 0.01779 13 7 C 1S -0.00392 0.00847 -0.00443 0.00018 -0.00238 14 1PX -0.00829 0.01519 -0.00882 -0.00022 -0.00407 15 1PY -0.00270 0.00680 -0.00540 0.00086 -0.00259 16 1PZ -0.00118 0.00074 0.00053 -0.00126 0.00359 17 8 H 1S 0.00488 -0.00809 0.00265 0.00201 -0.00046 18 9 H 1S -0.00051 0.00069 0.00054 0.00112 -0.00306 19 10 H 1S -0.00247 0.00356 -0.00012 -0.00423 0.00713 20 11 C 1S 0.21099 -0.38221 0.27994 0.02970 0.00042 21 1PX 0.33154 -0.45627 0.41447 0.03722 -0.00315 22 1PY -0.23590 0.35906 -0.20863 -0.02445 0.00629 23 1PZ -0.01093 0.01400 -0.02193 0.11012 0.00323 24 12 C 1S 0.02829 -0.04829 0.02703 -0.00183 0.02096 25 1PX 0.03794 -0.05837 0.02525 0.00805 0.01236 26 1PY -0.02025 0.03310 -0.00848 -0.00966 0.00183 27 1PZ 0.02288 -0.03540 0.00791 0.03237 -0.05279 28 13 H 1S -0.01441 0.01730 -0.02194 -0.00059 0.03083 29 14 H 1S 0.00224 -0.00977 0.00956 0.00727 -0.01097 11 12 13 14 15 11 5 H 1S 0.83493 12 6 H 1S 0.03163 0.85107 13 7 C 1S 0.00358 0.00168 1.07762 14 1PX 0.00666 0.00237 -0.02192 1.10904 15 1PY 0.00176 0.00379 -0.01587 -0.05436 1.13510 16 1PZ 0.00064 -0.00481 0.00962 0.02367 0.01525 17 8 H 1S -0.00392 0.00323 0.50531 -0.67455 0.43732 18 9 H 1S 0.00119 0.00211 0.50535 0.07230 -0.71347 19 10 H 1S 0.00197 -0.00857 0.51259 -0.05483 -0.17043 20 11 C 1S 0.00089 0.01169 0.03675 0.06170 0.02939 21 1PX 0.02578 -0.01703 -0.04302 -0.06900 -0.03077 22 1PY 0.00014 -0.00362 -0.02127 -0.03828 -0.01438 23 1PZ -0.01492 0.01230 -0.01852 -0.02805 -0.03217 24 12 C 1S -0.00859 -0.01516 0.19617 0.36986 0.24404 25 1PX -0.01753 0.00404 -0.34289 -0.47653 -0.39111 26 1PY 0.01437 -0.01295 -0.24000 -0.37452 -0.17777 27 1PZ -0.01123 0.06082 0.03198 0.05165 0.01725 28 13 H 1S -0.00689 0.03313 0.00522 0.01130 0.00726 29 14 H 1S 0.00228 0.00655 -0.00716 -0.00962 -0.01595 16 17 18 19 20 16 1PZ 1.15171 17 8 H 1S -0.25485 0.84166 18 9 H 1S -0.45084 0.02940 0.85539 19 10 H 1S 0.81958 0.02797 0.02035 0.85719 20 11 C 1S -0.00535 -0.01171 0.00301 0.00219 1.08710 21 1PX 0.00782 0.01766 -0.00966 -0.00048 0.04300 22 1PY 0.00267 0.01201 -0.00561 0.00106 0.08842 23 1PZ 0.04143 -0.01783 -0.02534 0.07790 -0.05986 24 12 C 1S -0.07437 -0.00083 0.00945 0.02209 -0.02125 25 1PX 0.11312 -0.03142 -0.00003 0.02574 -0.00506 26 1PY 0.05459 0.00696 -0.00074 -0.01246 -0.01814 27 1PZ 0.10214 -0.01809 0.00468 0.00805 0.01640 28 13 H 1S -0.00283 0.00026 0.00061 -0.00123 0.63369 29 14 H 1S 0.00706 -0.00757 0.05433 0.00776 -0.01658 21 22 23 24 25 21 1PX 0.94064 22 1PY -0.00324 1.07323 23 1PZ 0.11122 0.06422 1.25861 24 12 C 1S 0.02428 0.00473 0.20527 1.21299 25 1PX 0.02573 0.03769 0.05955 0.01878 0.89540 26 1PY -0.02864 0.00013 0.05427 0.11326 0.04375 27 1PZ -0.03761 -0.04145 -0.57681 -0.26905 -0.15513 28 13 H 1S 0.03257 0.74639 -0.03496 -0.01137 -0.00034 29 14 H 1S -0.00244 0.00657 -0.08487 0.56636 -0.07354 26 27 28 29 26 1PY 1.00487 27 1PZ 0.07145 1.18791 28 13 H 1S 0.01095 0.00250 0.83212 29 14 H 1S 0.73072 0.30845 0.02165 0.86057 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.44029 2 1PX 0.00000 1.11176 3 1PY 0.00000 0.00000 1.16299 4 1PZ 0.00000 0.00000 0.00000 1.16655 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.75174 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.07679 7 1PX 0.00000 1.09912 8 1PY 0.00000 0.00000 1.11256 9 1PZ 0.00000 0.00000 0.00000 1.15765 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85338 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83493 12 6 H 1S 0.00000 0.85107 13 7 C 1S 0.00000 0.00000 1.07762 14 1PX 0.00000 0.00000 0.00000 1.10904 15 1PY 0.00000 0.00000 0.00000 0.00000 1.13510 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.15171 17 8 H 1S 0.00000 0.84166 18 9 H 1S 0.00000 0.00000 0.85539 19 10 H 1S 0.00000 0.00000 0.00000 0.85719 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.08710 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.94064 22 1PY 0.00000 1.07323 23 1PZ 0.00000 0.00000 1.25861 24 12 C 1S 0.00000 0.00000 0.00000 1.21299 25 1PX 0.00000 0.00000 0.00000 0.00000 0.89540 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 1.00487 27 1PZ 0.00000 1.18791 28 13 H 1S 0.00000 0.00000 0.83212 29 14 H 1S 0.00000 0.00000 0.00000 0.86057 Gross orbital populations: 1 1 1 N 1S 1.44029 2 1PX 1.11176 3 1PY 1.16299 4 1PZ 1.16655 5 2 H 1S 0.75174 6 3 C 1S 1.07679 7 1PX 1.09912 8 1PY 1.11256 9 1PZ 1.15765 10 4 H 1S 0.85338 11 5 H 1S 0.83493 12 6 H 1S 0.85107 13 7 C 1S 1.07762 14 1PX 1.10904 15 1PY 1.13510 16 1PZ 1.15171 17 8 H 1S 0.84166 18 9 H 1S 0.85539 19 10 H 1S 0.85719 20 11 C 1S 1.08710 21 1PX 0.94064 22 1PY 1.07323 23 1PZ 1.25861 24 12 C 1S 1.21299 25 1PX 0.89540 26 1PY 1.00487 27 1PZ 1.18791 28 13 H 1S 0.83212 29 14 H 1S 0.86057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 4.881601 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.751737 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.446123 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853376 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851069 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.473470 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841659 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857193 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.359590 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.301173 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.832124 0.000000 14 H 0.000000 0.860569 Mulliken charges: 1 1 N 0.118399 2 H 0.248263 3 C -0.446123 4 H 0.146624 5 H 0.165075 6 H 0.148931 7 C -0.473470 8 H 0.158341 9 H 0.144609 10 H 0.142807 11 C -0.359590 12 C -0.301173 13 H 0.167876 14 H 0.139431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.366662 3 C 0.014507 7 C -0.027713 11 C -0.191714 12 C -0.161741 APT charges: 1 1 N 0.118399 2 H 0.248263 3 C -0.446123 4 H 0.146624 5 H 0.165075 6 H 0.148931 7 C -0.473470 8 H 0.158341 9 H 0.144609 10 H 0.142807 11 C -0.359590 12 C -0.301173 13 H 0.167876 14 H 0.139431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.366662 3 C 0.014507 7 C -0.027713 11 C -0.191714 12 C -0.161741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6589 Y= -1.9143 Z= 1.0429 Tot= 2.2773 N-N= 1.172237448904D+02 E-N=-1.959434378298D+02 KE=-1.871316200351D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.265250 -1.101659 2 O -1.010599 -1.006154 3 O -0.932146 -0.936886 4 O -0.819342 -0.783807 5 O -0.781815 -0.761437 6 O -0.619820 -0.571001 7 O -0.592019 -0.566613 8 O -0.556804 -0.520106 9 O -0.526741 -0.521146 10 O -0.511632 -0.499043 11 O -0.492752 -0.470398 12 O -0.476447 -0.452157 13 O -0.462832 -0.445731 14 O -0.440085 -0.414152 15 O -0.279452 -0.306290 16 V 0.004373 -0.256633 17 V 0.133196 -0.172846 18 V 0.140218 -0.175734 19 V 0.153917 -0.167507 20 V 0.195185 -0.159323 21 V 0.207219 -0.207711 22 V 0.209058 -0.207929 23 V 0.214933 -0.158825 24 V 0.221789 -0.209688 25 V 0.227932 -0.186083 26 V 0.244513 -0.224402 27 V 0.252154 -0.199588 28 V 0.260787 -0.221572 29 V 0.270432 -0.186263 Total kinetic energy from orbitals=-1.871316200351D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.747 -0.288 20.540 6.320 -1.317 15.843 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008557833 -0.004455408 0.055253741 2 1 0.001769199 0.071562693 0.011810191 3 6 -0.019826139 -0.019092539 -0.017655182 4 1 0.002876236 0.000258692 0.015617142 5 1 0.008086322 -0.012217797 0.000309463 6 1 0.013734642 0.006309812 -0.006510439 7 6 -0.001075784 -0.030211071 0.012924836 8 1 -0.013591161 0.002625372 0.000328004 9 1 0.000337568 0.009791608 0.011117272 10 1 0.002019354 0.009430303 -0.011050253 11 6 0.115317650 -0.033612584 0.008276176 12 6 -0.043427668 0.093966753 -0.051783174 13 1 -0.029439961 -0.073114794 -0.029872310 14 1 -0.028222423 -0.021241041 0.001234533 ------------------------------------------------------------------- Cartesian Forces: Max 0.115317650 RMS 0.033866718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.154095281 RMS 0.033178437 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00007 0.00096 0.00641 0.01241 0.02702 Eigenvalues --- 0.04395 0.04709 0.04754 0.04773 0.04803 Eigenvalues --- 0.06794 0.09705 0.10416 0.11050 0.11658 Eigenvalues --- 0.12013 0.12575 0.12917 0.13395 0.13613 Eigenvalues --- 0.19004 0.22828 0.27477 0.27581 0.27632 Eigenvalues --- 0.27703 0.27743 0.29281 0.30129 0.30305 Eigenvalues --- 0.35960 0.37729 0.40838 0.44579 0.70713 Eigenvalues --- 1.00172 RFO step: Lambda=-9.85986513D-02 EMin=-6.88594657D-05 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.10085755 RMS(Int)= 0.00589661 Iteration 2 RMS(Cart)= 0.00624969 RMS(Int)= 0.00289744 Iteration 3 RMS(Cart)= 0.00005258 RMS(Int)= 0.00289730 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00289730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.03331 0.00000 0.03591 0.03591 1.92564 R2 2.45664 0.15410 0.00000 0.06196 0.06196 2.51860 R3 2.53223 0.08410 0.00000 0.04113 0.04113 2.57336 R4 2.02201 0.01504 0.00000 0.02879 0.02879 2.05080 R5 2.02201 0.01427 0.00000 0.02867 0.02867 2.05068 R6 2.02201 0.01535 0.00000 0.02887 0.02887 2.05087 R7 2.91018 0.00196 0.00000 -0.05075 -0.05075 2.85943 R8 2.02201 0.01357 0.00000 0.02826 0.02826 2.05027 R9 2.02201 0.01389 0.00000 0.02757 0.02757 2.04958 R10 2.02201 0.01408 0.00000 0.02859 0.02859 2.05060 R11 2.91018 -0.00382 0.00000 -0.04352 -0.04352 2.86666 R12 1.77937 0.08302 0.00000 0.13236 0.13236 1.91173 R13 2.02201 0.01841 0.00000 0.02653 0.02653 2.04853 A1 1.69613 0.02621 0.00000 0.11833 0.11900 1.81513 A2 2.14321 -0.03059 0.00000 -0.07823 -0.08906 2.05414 A3 1.91063 0.07138 0.00000 0.11974 0.11749 2.02813 A4 1.91063 -0.00488 0.00000 -0.01772 -0.01777 1.89286 A5 1.91063 -0.00234 0.00000 -0.00994 -0.01019 1.90044 A6 1.91063 0.00448 0.00000 0.01732 0.01716 1.92780 A7 1.91063 -0.00530 0.00000 -0.01786 -0.01793 1.89270 A8 1.91063 0.00168 0.00000 0.00831 0.00824 1.91888 A9 1.91063 0.00636 0.00000 0.01988 0.01972 1.93035 A10 1.91063 -0.00471 0.00000 -0.01853 -0.01858 1.89205 A11 1.91063 -0.00357 0.00000 -0.01267 -0.01270 1.89794 A12 1.91063 0.00114 0.00000 0.00469 0.00464 1.91528 A13 1.91063 -0.00298 0.00000 -0.01111 -0.01135 1.89928 A14 1.91063 0.00578 0.00000 0.02453 0.02437 1.93501 A15 1.91063 0.00433 0.00000 0.01309 0.01295 1.92359 A16 1.91063 0.04610 0.00000 0.07860 0.07858 1.98921 A17 2.18924 -0.01100 0.00000 -0.02713 -0.02716 2.16208 A18 2.18332 -0.03510 0.00000 -0.05148 -0.05150 2.13182 A19 1.91063 0.03266 0.00000 0.07496 0.07204 1.98267 A20 1.91063 0.00809 0.00000 0.04247 0.03874 1.94938 A21 1.91063 -0.00459 0.00000 0.02257 0.01833 1.92896 D1 -0.46721 0.00128 0.00000 0.02004 0.02713 -0.44007 D2 2.67470 0.00594 0.00000 0.03255 0.03976 2.71447 D3 -2.71135 -0.00967 0.00000 -0.00852 -0.01573 -2.72707 D4 0.43056 -0.00502 0.00000 0.00400 -0.00310 0.42747 D5 1.17461 -0.04734 0.00000 -0.15616 -0.15288 1.02173 D6 -3.01418 -0.02800 0.00000 -0.05660 -0.05102 -3.06519 D7 3.14122 0.02866 0.00000 0.05467 0.04908 -3.09288 D8 -1.04757 0.04799 0.00000 0.15423 0.15095 -0.89662 D9 1.15309 0.00428 0.00000 0.01265 0.01269 1.16579 D10 -1.98882 -0.00035 0.00000 0.00020 0.00031 -1.98850 D11 -3.03570 0.00207 0.00000 0.00665 0.00660 -3.02910 D12 0.10558 -0.00256 0.00000 -0.00581 -0.00578 0.09980 D13 -0.94130 0.00051 0.00000 0.00204 0.00193 -0.93937 D14 2.19997 -0.00412 0.00000 -0.01042 -0.01045 2.18952 D15 3.10088 0.01387 0.00000 0.05681 0.05725 -3.12505 D16 1.00648 -0.01322 0.00000 -0.05493 -0.05540 0.95109 D17 -1.08791 0.01235 0.00000 0.05202 0.05240 -1.03551 D18 3.10088 -0.01475 0.00000 -0.05973 -0.06025 3.04063 D19 1.00648 0.01489 0.00000 0.06144 0.06198 1.06847 D20 -1.08791 -0.01221 0.00000 -0.05030 -0.05067 -1.13858 Item Value Threshold Converged? Maximum Force 0.154095 0.000450 NO RMS Force 0.033178 0.000300 NO Maximum Displacement 0.251827 0.001800 NO RMS Displacement 0.097681 0.001200 NO Predicted change in Energy=-5.424811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.554105 -4.315941 0.291810 2 1 0 1.033221 -3.862705 1.068593 3 6 0 2.460897 -5.637035 0.860672 4 1 0 2.429112 -5.443798 1.928092 5 1 0 2.864672 -6.631969 0.703593 6 1 0 3.126604 -4.918577 0.393258 7 6 0 -1.329673 -2.814031 0.219606 8 1 0 -2.414513 -2.823859 0.207064 9 1 0 -1.002283 -2.260476 1.092949 10 1 0 -0.975263 -2.304886 -0.670715 11 6 0 1.073215 -5.543178 0.264740 12 6 0 -0.804829 -4.236911 0.253662 13 1 0 0.599740 -6.347251 -0.126039 14 1 0 -1.216843 -4.813666 -0.566542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019003 0.000000 3 C 2.388462 2.286862 0.000000 4 H 2.732239 2.277521 1.085235 0.000000 5 H 3.297312 3.340098 1.085173 1.760926 0.000000 6 H 2.644090 2.439917 1.085275 1.765805 1.760860 7 C 2.410304 2.720986 4.769564 4.895208 5.692400 8 H 3.323580 3.702473 5.666638 5.769465 6.528249 9 H 2.699834 2.590561 4.842388 4.754521 5.849349 10 H 2.703657 3.079936 5.025491 5.310022 5.946214 11 C 1.332786 1.863268 1.513144 2.148272 2.141815 12 C 1.361764 2.045133 3.604688 3.836491 4.404994 13 H 2.074343 2.790702 2.223041 2.895217 2.428841 14 H 2.029965 2.939521 4.029970 4.462427 4.645238 6 7 8 9 10 6 H 0.000000 7 C 4.931295 0.000000 8 H 5.926761 1.084957 0.000000 9 H 4.960118 1.084590 1.759712 0.000000 10 H 4.978828 1.085130 1.763879 1.764429 0.000000 11 C 2.150128 3.636502 4.422926 3.971115 3.944347 12 C 3.992533 1.516973 2.142422 2.156312 2.148543 13 H 2.948867 4.040513 4.648760 4.555671 4.372416 14 H 4.449467 2.151580 2.447900 3.052659 2.522536 11 12 13 14 11 C 0.000000 12 C 2.287686 0.000000 13 H 1.011642 2.563303 0.000000 14 H 2.543145 1.084038 2.417830 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002286 -0.146502 0.179886 2 1 0 0.212973 -1.055198 -0.230298 3 6 0 2.373406 -0.329479 -0.041616 4 1 0 2.365832 -0.909222 -0.958991 5 1 0 3.263296 0.291532 -0.035081 6 1 0 2.422776 -1.009107 0.803067 7 6 0 -2.395845 -0.321075 0.012387 8 1 0 -3.257069 0.230414 -0.349946 9 1 0 -2.353482 -1.271195 -0.508969 10 1 0 -2.523526 -0.509357 1.073403 11 6 0 1.137340 0.538963 0.045319 12 6 0 -1.133209 0.484400 -0.228789 13 1 0 1.185872 1.548965 0.014299 14 1 0 -1.222830 1.471821 0.209510 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8990597 2.3004916 2.1585538 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6171204174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003124 -0.000037 0.001588 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722578603773E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.013335314 -0.028328130 0.056538725 2 1 0.000892291 0.039215072 -0.005345231 3 6 -0.012823112 -0.007938785 -0.010566903 4 1 0.002102808 -0.000859333 0.007286994 5 1 0.004288816 -0.005425510 0.000081671 6 1 0.007045154 0.002497305 -0.002350966 7 6 0.000670810 -0.017200354 0.012970382 8 1 -0.006286391 0.001641086 0.000438649 9 1 -0.000676532 0.005410711 0.004652100 10 1 0.000034175 0.004669885 -0.005234919 11 6 0.051426505 -0.000437041 0.003011359 12 6 -0.004298443 0.052242656 -0.052447756 13 1 -0.011670477 -0.031503931 -0.017159534 14 1 -0.017370292 -0.013983632 0.008125430 ------------------------------------------------------------------- Cartesian Forces: Max 0.056538725 RMS 0.020117033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056332850 RMS 0.014718464 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.55D-02 DEPred=-5.42D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 5.0454D-01 1.2112D+00 Trust test= 1.02D+00 RLast= 4.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 0.00096 0.00642 0.01241 0.02702 Eigenvalues --- 0.04332 0.04709 0.04751 0.04772 0.04802 Eigenvalues --- 0.06643 0.09668 0.10432 0.11024 0.11653 Eigenvalues --- 0.12049 0.12567 0.12917 0.13392 0.13612 Eigenvalues --- 0.18967 0.22413 0.27417 0.27571 0.27617 Eigenvalues --- 0.27703 0.27740 0.29277 0.30120 0.30363 Eigenvalues --- 0.36013 0.37477 0.40821 0.44520 0.70554 Eigenvalues --- 0.93501 RFO step: Lambda=-2.48551444D-02 EMin=-6.88628455D-05 Quartic linear search produced a step of 1.25507. Iteration 1 RMS(Cart)= 0.13077249 RMS(Int)= 0.03892169 Iteration 2 RMS(Cart)= 0.03433360 RMS(Int)= 0.01522471 Iteration 3 RMS(Cart)= 0.00293931 RMS(Int)= 0.01505874 Iteration 4 RMS(Cart)= 0.00009303 RMS(Int)= 0.01505865 Iteration 5 RMS(Cart)= 0.00000418 RMS(Int)= 0.01505865 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.01505865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92564 0.01379 0.04507 -0.04105 0.00402 1.92966 R2 2.51860 0.05633 0.07776 -0.07846 -0.00070 2.51790 R3 2.57336 0.03065 0.05162 -0.06880 -0.01718 2.55618 R4 2.05080 0.00695 0.03613 -0.00417 0.03196 2.08276 R5 2.05068 0.00656 0.03599 -0.00300 0.03299 2.08367 R6 2.05087 0.00699 0.03623 -0.00646 0.02977 2.08064 R7 2.85943 -0.00090 -0.06369 -0.01307 -0.07676 2.78266 R8 2.05027 0.00627 0.03547 -0.00035 0.03513 2.08540 R9 2.04958 0.00630 0.03460 -0.00501 0.02960 2.07917 R10 2.05060 0.00650 0.03588 -0.00255 0.03334 2.08394 R11 2.86666 -0.00326 -0.05461 -0.02633 -0.08094 2.78572 R12 1.91173 0.03713 0.16612 -0.02819 0.13793 2.04966 R13 2.04853 0.00789 0.03329 -0.03155 0.00174 2.05028 A1 1.81513 0.01740 0.14935 0.10969 0.24267 2.05780 A2 2.05414 -0.01828 -0.11178 0.02134 -0.13716 1.91698 A3 2.02813 0.03310 0.14746 0.02356 0.14020 2.16833 A4 1.89286 -0.00308 -0.02231 -0.01488 -0.03736 1.85550 A5 1.90044 -0.00174 -0.01279 -0.00463 -0.01866 1.88178 A6 1.92780 0.00282 0.02154 0.00822 0.02896 1.95676 A7 1.89270 -0.00330 -0.02250 -0.01442 -0.03728 1.85543 A8 1.91888 0.00122 0.01035 0.00763 0.01769 1.93656 A9 1.93035 0.00381 0.02474 0.01694 0.04080 1.97114 A10 1.89205 -0.00310 -0.02333 -0.01882 -0.04241 1.84964 A11 1.89794 -0.00231 -0.01594 -0.01423 -0.03023 1.86770 A12 1.91528 0.00068 0.00583 0.00494 0.01059 1.92587 A13 1.89928 -0.00202 -0.01425 -0.00309 -0.01871 1.88057 A14 1.93501 0.00386 0.03059 0.02206 0.05174 1.98674 A15 1.92359 0.00267 0.01626 0.00796 0.02339 1.94698 A16 1.98921 0.02322 0.09862 0.00043 0.09898 2.08819 A17 2.16208 -0.00686 -0.03408 -0.00838 -0.04254 2.11954 A18 2.13182 -0.01640 -0.06464 0.00791 -0.05680 2.07502 A19 1.98267 0.01625 0.09041 0.01318 0.07269 2.05536 A20 1.94938 0.00513 0.04863 0.10336 0.11927 2.06864 A21 1.92896 -0.00079 0.02301 0.09626 0.08442 2.01339 D1 -0.44007 0.00628 0.03405 0.16934 0.23220 -0.20787 D2 2.71447 0.00923 0.04990 0.17260 0.25151 2.96597 D3 -2.72707 -0.00932 -0.01974 0.02732 -0.02142 -2.74850 D4 0.42747 -0.00637 -0.00389 0.03058 -0.00212 0.42535 D5 1.02173 -0.02838 -0.19188 -0.22507 -0.39998 0.62175 D6 -3.06519 -0.01211 -0.06403 0.00154 -0.03369 -3.09889 D7 -3.09288 0.01203 0.06160 -0.01981 0.01300 -3.07988 D8 -0.89662 0.02829 0.18945 0.20680 0.37929 -0.51733 D9 1.16579 0.00259 0.01593 0.01610 0.03237 1.19815 D10 -1.98850 -0.00023 0.00039 0.01277 0.01364 -1.97487 D11 -3.02910 0.00133 0.00828 0.00769 0.01584 -3.01326 D12 0.09980 -0.00149 -0.00725 0.00436 -0.00289 0.09691 D13 -0.93937 0.00043 0.00242 0.00538 0.00740 -0.93197 D14 2.18952 -0.00239 -0.01312 0.00205 -0.01133 2.17819 D15 -3.12505 0.00974 0.07186 0.11636 0.18999 -2.93506 D16 0.95109 -0.00932 -0.06953 -0.11206 -0.18352 0.76757 D17 -1.03551 0.00876 0.06576 0.11007 0.17728 -0.85824 D18 3.04063 -0.01031 -0.07562 -0.11834 -0.19623 2.84439 D19 1.06847 0.01050 0.07779 0.12585 0.20599 1.27446 D20 -1.13858 -0.00856 -0.06360 -0.10256 -0.16752 -1.30610 Item Value Threshold Converged? Maximum Force 0.056333 0.000450 NO RMS Force 0.014718 0.000300 NO Maximum Displacement 0.420340 0.001800 NO RMS Displacement 0.138653 0.001200 NO Predicted change in Energy=-3.121773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.535819 -4.347358 0.321930 2 1 0 0.913429 -3.640271 0.954503 3 6 0 2.477169 -5.686541 0.889636 4 1 0 2.426275 -5.633089 1.989311 5 1 0 2.911395 -6.670640 0.647169 6 1 0 3.205904 -4.934690 0.549152 7 6 0 -1.324517 -2.803124 0.199367 8 1 0 -2.423425 -2.811226 0.300101 9 1 0 -0.948692 -2.188591 1.031028 10 1 0 -1.090573 -2.276010 -0.740595 11 6 0 1.153306 -5.526680 0.265012 12 6 0 -0.800325 -4.180899 0.192558 13 1 0 0.715723 -6.369726 -0.258652 14 1 0 -1.353326 -4.885439 -0.419776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021131 0.000000 3 C 2.425807 2.576181 0.000000 4 H 2.829680 2.707555 1.102149 0.000000 5 H 3.338680 3.642727 1.102631 1.764426 0.000000 6 H 2.743345 2.663696 1.101028 1.780348 1.763481 7 C 2.420853 2.505882 4.821138 5.028025 5.753361 8 H 3.334262 3.500021 5.712338 5.859687 6.593621 9 H 2.714197 2.362356 4.898180 4.916632 5.927596 10 H 2.839823 2.958139 5.197899 5.575893 6.103640 11 C 1.332415 2.022740 1.472522 2.145921 2.132034 12 C 1.352674 1.951868 3.673532 3.968390 4.492477 13 H 2.111732 2.993452 2.210882 2.919240 2.394168 14 H 2.099649 2.928696 4.126622 4.544013 4.744803 6 7 8 9 10 6 H 0.000000 7 C 5.019027 0.000000 8 H 6.021667 1.103546 0.000000 9 H 5.003392 1.100252 1.759763 0.000000 10 H 5.214571 1.102772 1.773696 1.779444 0.000000 11 C 2.155074 3.682618 4.490871 4.018459 4.075916 12 C 4.092093 1.474140 2.126505 2.166642 2.140939 13 H 2.985444 4.134369 4.778010 4.681393 4.500387 14 H 4.661311 2.172603 2.442477 3.088940 2.642174 11 12 13 14 11 C 0.000000 12 C 2.373404 0.000000 13 H 1.084634 2.700547 0.000000 14 H 2.676439 1.084960 2.551476 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000023 -0.119464 0.135176 2 1 0 -0.039422 -1.114571 -0.090478 3 6 0 2.410235 -0.317979 -0.053990 4 1 0 2.480567 -0.816104 -1.034632 5 1 0 3.308906 0.314354 0.037338 6 1 0 2.496563 -1.092170 0.724109 7 6 0 -2.410389 -0.310446 0.016034 8 1 0 -3.264026 0.192315 -0.470123 9 1 0 -2.370316 -1.322562 -0.413582 10 1 0 -2.660395 -0.408884 1.085573 11 6 0 1.184225 0.487878 0.071760 12 6 0 -1.175521 0.469953 -0.181872 13 1 0 1.271094 1.566847 0.140390 14 1 0 -1.274113 1.540589 -0.036418 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8792918 2.2251356 2.0945185 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 114.8886682428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002028 0.000716 0.001566 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368458041257E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.020527251 -0.005332656 0.038413390 2 1 0.016945571 0.006025190 -0.006217092 3 6 0.012800512 -0.003786637 0.002833208 4 1 -0.000042776 0.000007298 -0.000735207 5 1 -0.000195002 0.000876743 0.000220790 6 1 -0.000253266 -0.000539668 0.000405132 7 6 -0.009533705 0.011601729 0.006381123 8 1 0.000995422 0.000387761 -0.000138978 9 1 -0.000425252 -0.000549807 -0.000738132 10 1 -0.000848923 0.000029618 0.000875514 11 6 0.002093920 -0.004518590 -0.010463029 12 6 0.004060697 0.000221234 -0.038170917 13 1 0.000258547 0.000624591 0.000208767 14 1 -0.005328494 -0.005046807 0.007125432 ------------------------------------------------------------------- Cartesian Forces: Max 0.038413390 RMS 0.010303136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014238248 RMS 0.005584261 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.54D-02 DEPred=-3.12D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-01 DXNew= 8.4853D-01 2.7230D+00 Trust test= 1.13D+00 RLast= 9.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 0.00096 0.00661 0.01264 0.02691 Eigenvalues --- 0.03187 0.04707 0.04737 0.04768 0.04794 Eigenvalues --- 0.05880 0.09200 0.10729 0.10939 0.11647 Eigenvalues --- 0.12439 0.12545 0.12972 0.13368 0.13612 Eigenvalues --- 0.18456 0.21993 0.27379 0.27560 0.27610 Eigenvalues --- 0.27703 0.27736 0.29283 0.30090 0.30533 Eigenvalues --- 0.35653 0.37161 0.40662 0.44647 0.70034 Eigenvalues --- 0.90240 RFO step: Lambda=-1.27806553D-02 EMin=-6.89276654D-05 Quartic linear search produced a step of 0.24864. Iteration 1 RMS(Cart)= 0.06979603 RMS(Int)= 0.00722043 Iteration 2 RMS(Cart)= 0.00595993 RMS(Int)= 0.00507826 Iteration 3 RMS(Cart)= 0.00005043 RMS(Int)= 0.00507806 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00507806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92966 0.00659 0.00100 0.00483 0.00583 1.93549 R2 2.51790 0.01361 -0.00017 0.02052 0.02035 2.53825 R3 2.55618 0.01412 -0.00427 -0.01082 -0.01509 2.54109 R4 2.08276 -0.00073 0.00795 -0.00540 0.00255 2.08531 R5 2.08367 -0.00091 0.00820 -0.00633 0.00187 2.08554 R6 2.08064 -0.00066 0.00740 -0.00558 0.00182 2.08246 R7 2.78266 0.01260 -0.01909 0.04163 0.02255 2.80521 R8 2.08540 -0.00101 0.00873 -0.00582 0.00291 2.08831 R9 2.07917 -0.00101 0.00736 -0.00574 0.00162 2.08080 R10 2.08394 -0.00091 0.00829 -0.00591 0.00237 2.08631 R11 2.78572 0.01424 -0.02013 0.03467 0.01454 2.80027 R12 2.04966 -0.00069 0.03430 -0.00218 0.03212 2.08178 R13 2.05028 0.00197 0.00043 -0.00850 -0.00807 2.04221 A1 2.05780 -0.00840 0.06034 -0.06273 -0.01715 2.04065 A2 1.91698 0.01141 -0.03410 0.18951 0.14046 2.05744 A3 2.16833 0.00390 0.03486 -0.04662 -0.02619 2.14214 A4 1.85550 0.00000 -0.00929 0.00921 -0.00011 1.85539 A5 1.88178 -0.00013 -0.00464 0.00650 0.00163 1.88341 A6 1.95676 -0.00025 0.00720 -0.00765 -0.00060 1.95616 A7 1.85543 -0.00024 -0.00927 0.00707 -0.00226 1.85317 A8 1.93656 0.00020 0.00440 -0.00812 -0.00377 1.93279 A9 1.97114 0.00039 0.01014 -0.00513 0.00485 1.97599 A10 1.84964 -0.00024 -0.01054 0.00793 -0.00266 1.84698 A11 1.86770 -0.00069 -0.00752 0.00345 -0.00408 1.86363 A12 1.92587 0.00030 0.00263 -0.00311 -0.00050 1.92537 A13 1.88057 -0.00027 -0.00465 0.00710 0.00218 1.88276 A14 1.98674 -0.00018 0.01286 -0.01067 0.00202 1.98876 A15 1.94698 0.00099 0.00582 -0.00322 0.00243 1.94941 A16 2.08819 0.00512 0.02461 0.01146 0.03603 2.12422 A17 2.11954 -0.00265 -0.01058 0.00541 -0.00520 2.11433 A18 2.07502 -0.00250 -0.01412 -0.01712 -0.03127 2.04374 A19 2.05536 0.00786 0.01807 0.02270 0.02561 2.08096 A20 2.06864 -0.00132 0.02965 0.02912 0.04355 2.11220 A21 2.01339 -0.00161 0.02099 0.02153 0.02656 2.03995 D1 -0.20787 0.00690 0.05773 0.04223 0.10120 -0.10667 D2 2.96597 0.00787 0.06253 0.05155 0.11544 3.08141 D3 -2.74850 -0.01001 -0.00533 -0.17541 -0.18209 -2.93058 D4 0.42535 -0.00904 -0.00053 -0.16609 -0.16785 0.25749 D5 0.62175 -0.00938 -0.09945 -0.14624 -0.24849 0.37326 D6 -3.09889 -0.00102 -0.00838 -0.00747 -0.01449 -3.11337 D7 -3.07988 0.00071 0.00323 -0.01087 -0.00900 -3.08888 D8 -0.51733 0.00906 0.09431 0.12790 0.22500 -0.29233 D9 1.19815 0.00049 0.00805 0.00223 0.01032 1.20847 D10 -1.97487 -0.00046 0.00339 -0.00645 -0.00294 -1.97781 D11 -3.01326 0.00046 0.00394 0.00338 0.00726 -3.00599 D12 0.09691 -0.00049 -0.00072 -0.00531 -0.00600 0.09091 D13 -0.93197 0.00056 0.00184 0.00326 0.00500 -0.92698 D14 2.17819 -0.00039 -0.00282 -0.00542 -0.00826 2.16993 D15 -2.93506 0.00417 0.04724 0.06976 0.11712 -2.81793 D16 0.76757 -0.00388 -0.04563 -0.06715 -0.11292 0.65465 D17 -0.85824 0.00395 0.04408 0.07058 0.11471 -0.74353 D18 2.84439 -0.00410 -0.04879 -0.06633 -0.11534 2.72905 D19 1.27446 0.00421 0.05122 0.06955 0.12100 1.39546 D20 -1.30610 -0.00384 -0.04165 -0.06736 -0.10905 -1.41515 Item Value Threshold Converged? Maximum Force 0.014238 0.000450 NO RMS Force 0.005584 0.000300 NO Maximum Displacement 0.161012 0.001800 NO RMS Displacement 0.070315 0.001200 NO Predicted change in Energy=-8.635645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.528787 -4.313263 0.407134 2 1 0 0.994373 -3.585861 0.957709 3 6 0 2.503117 -5.718353 0.888272 4 1 0 2.504527 -5.690519 1.991418 5 1 0 2.891624 -6.711116 0.602860 6 1 0 3.242891 -4.984450 0.529792 7 6 0 -1.362158 -2.790040 0.174293 8 1 0 -2.463016 -2.849449 0.250430 9 1 0 -1.033188 -2.192688 1.038811 10 1 0 -1.136563 -2.214785 -0.740621 11 6 0 1.146009 -5.503498 0.326401 12 6 0 -0.775742 -4.150004 0.124754 13 1 0 0.680795 -6.351967 -0.200156 14 1 0 -1.323296 -4.898291 -0.430355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024215 0.000000 3 C 2.470576 2.613168 0.000000 4 H 2.882766 2.789033 1.103498 0.000000 5 H 3.372092 3.673241 1.103620 1.766226 0.000000 6 H 2.798552 2.682349 1.101992 1.783274 1.763548 7 C 2.439282 2.607741 4.901544 5.163911 5.801135 8 H 3.334396 3.605008 5.770609 5.981572 6.611267 9 H 2.708435 2.461404 4.995841 5.065344 6.000866 10 H 2.914505 3.050420 5.308064 5.727329 6.184515 11 C 1.343183 2.024567 1.484454 2.157042 2.140547 12 C 1.344689 2.036020 3.713973 4.076492 4.498606 13 H 2.132656 3.015016 2.215175 2.926860 2.379410 14 H 2.115149 3.003462 4.129493 4.598352 4.703129 6 7 8 9 10 6 H 0.000000 7 C 5.113540 0.000000 8 H 6.098659 1.105085 0.000000 9 H 5.132045 1.101110 1.759911 0.000000 10 H 5.335223 1.104029 1.773262 1.782569 0.000000 11 C 2.169721 3.698229 4.480493 4.027144 4.142982 12 C 4.124290 1.481837 2.134041 2.175515 2.150381 13 H 2.994538 4.123250 4.728024 4.666088 4.550952 14 H 4.666837 2.193588 2.441349 3.092393 2.707828 11 12 13 14 11 C 0.000000 12 C 2.359181 0.000000 13 H 1.101629 2.660020 0.000000 14 H 2.652626 1.080691 2.486473 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009970 -0.168738 0.070591 2 1 0 0.002538 -1.185615 -0.051150 3 6 0 2.455825 -0.285874 -0.028810 4 1 0 2.593340 -0.785377 -1.003127 5 1 0 3.314270 0.396874 0.093275 6 1 0 2.555570 -1.048705 0.760193 7 6 0 -2.445552 -0.289379 0.011533 8 1 0 -3.271486 0.263593 -0.471446 9 1 0 -2.420374 -1.276823 -0.475049 10 1 0 -2.735816 -0.438634 1.066213 11 6 0 1.175408 0.462150 0.038973 12 6 0 -1.179317 0.471378 -0.105678 13 1 0 1.238515 1.559914 0.106181 14 1 0 -1.244949 1.546285 -0.015336 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9236846 2.1724620 2.0471998 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 114.4090284616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007348 0.001095 -0.001022 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) = 0.271760727016E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005902292 -0.019472518 0.020281426 2 1 0.001150842 0.002789503 -0.006523078 3 6 0.003481471 -0.000012960 0.001044585 4 1 -0.000434799 0.000303181 -0.002098913 5 1 -0.001139168 0.001723940 0.000259159 6 1 -0.001968549 -0.000814413 0.000516013 7 6 -0.006825836 0.005825427 0.003583597 8 1 0.001978246 0.000071933 -0.000273077 9 1 0.000064359 -0.001498443 -0.001594239 10 1 -0.000313401 -0.001107498 0.001718868 11 6 0.001488867 -0.003447226 -0.009064066 12 6 0.007493121 0.011051439 -0.016890600 13 1 0.002832439 0.007842819 0.005098946 14 1 -0.001905299 -0.003255183 0.003941379 ------------------------------------------------------------------- Cartesian Forces: Max 0.020281426 RMS 0.006353862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009925482 RMS 0.002974769 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.67D-03 DEPred=-8.64D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6601D+00 Trust test= 1.12D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 0.00096 0.00664 0.01271 0.01933 Eigenvalues --- 0.02732 0.04708 0.04738 0.04767 0.04793 Eigenvalues --- 0.05590 0.08512 0.10821 0.11527 0.11842 Eigenvalues --- 0.12521 0.12791 0.13340 0.13592 0.13682 Eigenvalues --- 0.18249 0.21984 0.26845 0.27559 0.27607 Eigenvalues --- 0.27702 0.27736 0.29283 0.30035 0.30286 Eigenvalues --- 0.36000 0.37691 0.40475 0.45443 0.68926 Eigenvalues --- 0.91696 RFO step: Lambda=-4.93989835D-03 EMin=-6.89352523D-05 Quartic linear search produced a step of 0.55388. Iteration 1 RMS(Cart)= 0.04732726 RMS(Int)= 0.01155979 Iteration 2 RMS(Cart)= 0.01552229 RMS(Int)= 0.00482333 Iteration 3 RMS(Cart)= 0.00021454 RMS(Int)= 0.00482145 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00482145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93549 -0.00100 0.00323 -0.01145 -0.00823 1.92726 R2 2.53825 -0.00275 0.01127 -0.01669 -0.00542 2.53283 R3 2.54109 0.00287 -0.00836 -0.01876 -0.02712 2.51398 R4 2.08531 -0.00209 0.00141 -0.00860 -0.00718 2.07813 R5 2.08554 -0.00202 0.00104 -0.00807 -0.00704 2.07850 R6 2.08246 -0.00203 0.00101 -0.00758 -0.00657 2.07589 R7 2.80521 -0.00034 0.01249 0.00092 0.01340 2.81862 R8 2.08831 -0.00199 0.00161 -0.00889 -0.00728 2.08103 R9 2.08080 -0.00205 0.00090 -0.00795 -0.00705 2.07375 R10 2.08631 -0.00207 0.00132 -0.00799 -0.00667 2.07964 R11 2.80027 0.00515 0.00806 0.00447 0.01253 2.81279 R12 2.08178 -0.00967 0.01779 -0.03221 -0.01442 2.06736 R13 2.04221 0.00119 -0.00447 -0.00130 -0.00576 2.03645 A1 2.04065 -0.00288 -0.00950 0.05456 0.03003 2.07067 A2 2.05744 -0.00483 0.07780 -0.07919 -0.01631 2.04113 A3 2.14214 0.00993 -0.01451 0.05727 0.02780 2.16994 A4 1.85539 0.00061 -0.00006 0.00679 0.00672 1.86212 A5 1.88341 0.00045 0.00090 0.00221 0.00310 1.88651 A6 1.95616 -0.00044 -0.00033 -0.00018 -0.00052 1.95564 A7 1.85317 0.00076 -0.00125 0.00737 0.00609 1.85926 A8 1.93279 -0.00033 -0.00209 -0.00531 -0.00741 1.92538 A9 1.97599 -0.00090 0.00268 -0.00938 -0.00672 1.96927 A10 1.84698 0.00053 -0.00147 0.01087 0.00940 1.85639 A11 1.86363 0.00004 -0.00226 0.00432 0.00206 1.86569 A12 1.92537 0.00024 -0.00028 -0.00083 -0.00110 1.92426 A13 1.88276 0.00026 0.00121 0.00261 0.00378 1.88654 A14 1.98876 -0.00100 0.00112 -0.00925 -0.00815 1.98061 A15 1.94941 0.00001 0.00135 -0.00600 -0.00468 1.94472 A16 2.12422 -0.00165 0.01996 -0.01590 0.00404 2.12826 A17 2.11433 -0.00033 -0.00288 -0.00707 -0.00998 2.10435 A18 2.04374 0.00198 -0.01732 0.02360 0.00626 2.05000 A19 2.08096 0.00422 0.01418 0.01582 0.01619 2.09716 A20 2.11220 -0.00246 0.02412 -0.00385 0.00639 2.11859 A21 2.03995 -0.00036 0.01471 0.02274 0.02366 2.06361 D1 -0.10667 0.00270 0.05605 0.01762 0.07282 -0.03385 D2 3.08141 0.00273 0.06394 0.00040 0.06359 -3.13819 D3 -2.93058 -0.00424 -0.10085 -0.08522 -0.18533 -3.11591 D4 0.25749 -0.00421 -0.09297 -0.10244 -0.19456 0.06293 D5 0.37326 -0.00619 -0.13763 -0.16446 -0.30316 0.07011 D6 -3.11337 -0.00160 -0.00802 -0.04433 -0.05365 3.11617 D7 -3.08888 0.00118 -0.00499 -0.03751 -0.04121 -3.13009 D8 -0.29233 0.00578 0.12462 0.08261 0.20830 -0.08403 D9 1.20847 -0.00016 0.00571 -0.01665 -0.01097 1.19750 D10 -1.97781 -0.00024 -0.00163 -0.00083 -0.00242 -1.98023 D11 -3.00599 0.00011 0.00402 -0.01176 -0.00778 -3.01377 D12 0.09091 0.00002 -0.00332 0.00406 0.00076 0.09167 D13 -0.92698 0.00025 0.00277 -0.01237 -0.00963 -0.93661 D14 2.16993 0.00016 -0.00458 0.00344 -0.00109 2.16884 D15 -2.81793 0.00203 0.06487 0.05296 0.11830 -2.69964 D16 0.65465 -0.00192 -0.06255 -0.05713 -0.12013 0.53452 D17 -0.74353 0.00222 0.06353 0.06014 0.12412 -0.61941 D18 2.72905 -0.00173 -0.06388 -0.04995 -0.11431 2.61474 D19 1.39546 0.00181 0.06702 0.05193 0.11942 1.51488 D20 -1.41515 -0.00213 -0.06040 -0.05816 -0.11901 -1.53415 Item Value Threshold Converged? Maximum Force 0.009925 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.159394 0.001800 NO RMS Displacement 0.056151 0.001200 NO Predicted change in Energy=-3.822194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.495087 -4.347762 0.458932 2 1 0 0.969063 -3.571295 0.919980 3 6 0 2.514696 -5.716934 0.886664 4 1 0 2.557046 -5.666305 1.984377 5 1 0 2.895041 -6.708727 0.601253 6 1 0 3.224838 -4.982066 0.483677 7 6 0 -1.357844 -2.779692 0.171247 8 1 0 -2.455271 -2.858635 0.217437 9 1 0 -1.047765 -2.246528 1.078898 10 1 0 -1.119001 -2.145648 -0.695953 11 6 0 1.128497 -5.525640 0.370359 12 6 0 -0.749075 -4.131657 0.040406 13 1 0 0.650813 -6.378751 -0.120409 14 1 0 -1.307963 -4.894644 -0.476126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019862 0.000000 3 C 2.477177 2.644591 0.000000 4 H 2.883958 2.836142 1.099696 0.000000 5 H 3.369597 3.695194 1.099897 1.764629 0.000000 6 H 2.802587 2.696138 1.098513 1.779390 1.761802 7 C 2.444373 2.569383 4.912818 5.190987 5.805967 8 H 3.313674 3.567564 5.772202 6.010692 6.602754 9 H 2.679540 2.418234 4.977128 5.050686 5.973699 10 H 2.964515 3.000620 5.335027 5.752610 6.214255 11 C 1.340317 2.036411 1.491547 2.159999 2.138617 12 C 1.330340 2.009889 3.725783 4.130933 4.498379 13 H 2.117735 3.010898 2.219517 2.927701 2.380386 14 H 2.103427 2.980808 4.140783 4.646271 4.702859 6 7 8 9 10 6 H 0.000000 7 C 5.094021 0.000000 8 H 6.069884 1.101232 0.000000 9 H 5.108091 1.097380 1.760075 0.000000 10 H 5.320314 1.100498 1.768686 1.779142 0.000000 11 C 2.168631 3.709686 4.469865 3.998840 4.196739 12 C 4.087991 1.488465 2.136125 2.172877 2.150187 13 H 2.990193 4.131948 4.706709 4.625881 4.624138 14 H 4.634129 2.212375 2.437760 3.081935 2.764238 11 12 13 14 11 C 0.000000 12 C 2.361638 0.000000 13 H 1.093999 2.652353 0.000000 14 H 2.655378 1.077641 2.483125 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010359 -0.151684 0.007094 2 1 0 -0.033222 -1.171068 -0.014176 3 6 0 2.462567 -0.296598 0.000186 4 1 0 2.624784 -0.835252 -0.944733 5 1 0 3.313489 0.389448 0.122841 6 1 0 2.525695 -1.022838 0.821966 7 6 0 -2.450247 -0.299679 0.005827 8 1 0 -3.262273 0.277819 -0.463023 9 1 0 -2.392447 -1.250405 -0.539171 10 1 0 -2.766020 -0.515914 1.037633 11 6 0 1.179855 0.464557 -0.002250 12 6 0 -1.181653 0.478382 -0.022771 13 1 0 1.241249 1.556539 0.023049 14 1 0 -1.241872 1.553489 0.020010 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9930018 2.1669092 2.0386906 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 114.4522414380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001831 0.000716 0.000263 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.231939170119E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007500254 -0.008691893 0.006138803 2 1 0.003598381 -0.000300508 0.000406709 3 6 -0.003321525 0.001278577 -0.000371195 4 1 -0.000329074 0.000179602 -0.000539523 5 1 -0.000307658 0.000248955 0.000038746 6 1 -0.000799985 0.000054038 0.000038818 7 6 -0.002960200 -0.000114012 0.000063310 8 1 0.000388396 0.000121634 -0.000045793 9 1 0.000172939 -0.000139841 -0.000323280 10 1 0.000060722 -0.000212497 0.000359648 11 6 0.004081052 -0.003149668 -0.003117144 12 6 -0.007733661 0.008106595 -0.006209339 13 1 0.002438157 0.004275389 0.003440813 14 1 -0.002787797 -0.001656371 0.000119427 ------------------------------------------------------------------- Cartesian Forces: Max 0.008691893 RMS 0.003284079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014917307 RMS 0.002696288 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.98D-03 DEPred=-3.82D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 2.4000D+00 1.6759D+00 Trust test= 1.04D+00 RLast= 5.59D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 0.00096 0.00680 0.01260 0.01724 Eigenvalues --- 0.02748 0.04708 0.04736 0.04768 0.04791 Eigenvalues --- 0.05279 0.07420 0.10813 0.11497 0.11790 Eigenvalues --- 0.12513 0.12589 0.13110 0.13330 0.13606 Eigenvalues --- 0.18027 0.21941 0.26404 0.27558 0.27607 Eigenvalues --- 0.27702 0.27736 0.29248 0.29933 0.30411 Eigenvalues --- 0.35639 0.37390 0.40324 0.45344 0.69907 Eigenvalues --- 0.91611 RFO step: Lambda=-8.48144844D-04 EMin=-6.89690855D-05 Quartic linear search produced a step of 0.12906. Iteration 1 RMS(Cart)= 0.01286523 RMS(Int)= 0.00057796 Iteration 2 RMS(Cart)= 0.00047589 RMS(Int)= 0.00053576 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00053576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92726 0.00163 -0.00106 0.00706 0.00600 1.93326 R2 2.53283 -0.00167 -0.00070 -0.00029 -0.00099 2.53184 R3 2.51398 0.01492 -0.00350 0.01859 0.01509 2.52907 R4 2.07813 -0.00054 -0.00093 -0.00074 -0.00166 2.07646 R5 2.07850 -0.00034 -0.00091 -0.00035 -0.00126 2.07725 R6 2.07589 -0.00050 -0.00085 0.00010 -0.00075 2.07514 R7 2.81862 -0.00494 0.00173 -0.01050 -0.00877 2.80985 R8 2.08103 -0.00040 -0.00094 -0.00195 -0.00289 2.07813 R9 2.07375 -0.00029 -0.00091 -0.00039 -0.00130 2.07245 R10 2.07964 -0.00039 -0.00086 -0.00052 -0.00138 2.07826 R11 2.81279 0.00065 0.00162 -0.00463 -0.00302 2.80977 R12 2.06736 -0.00594 -0.00186 -0.01685 -0.01871 2.04865 R13 2.03645 0.00256 -0.00074 0.00804 0.00730 2.04374 A1 2.07067 -0.00563 0.00388 -0.01670 -0.01445 2.05623 A2 2.04113 0.00038 -0.00210 0.01061 0.00689 2.04802 A3 2.16994 0.00532 0.00359 0.00701 0.00898 2.17892 A4 1.86212 0.00031 0.00087 -0.00044 0.00043 1.86255 A5 1.88651 0.00037 0.00040 -0.00002 0.00038 1.88688 A6 1.95564 -0.00033 -0.00007 0.00228 0.00221 1.95786 A7 1.85926 0.00049 0.00079 0.00096 0.00175 1.86100 A8 1.92538 0.00002 -0.00096 0.00158 0.00062 1.92600 A9 1.96927 -0.00076 -0.00087 -0.00426 -0.00513 1.96414 A10 1.85639 0.00011 0.00121 0.00353 0.00474 1.86113 A11 1.86569 0.00002 0.00027 0.00205 0.00232 1.86800 A12 1.92426 0.00026 -0.00014 0.00263 0.00248 1.92675 A13 1.88654 -0.00004 0.00049 -0.00442 -0.00396 1.88258 A14 1.98061 -0.00022 -0.00105 -0.00069 -0.00175 1.97886 A15 1.94472 -0.00011 -0.00060 -0.00274 -0.00335 1.94137 A16 2.12826 -0.00320 0.00052 -0.00594 -0.00548 2.12279 A17 2.10435 0.00182 -0.00129 0.00260 0.00126 2.10561 A18 2.05000 0.00139 0.00081 0.00393 0.00468 2.05468 A19 2.09716 0.00275 0.00209 0.01244 0.01294 2.11010 A20 2.11859 -0.00026 0.00083 0.00166 0.00090 2.11949 A21 2.06361 -0.00240 0.00305 -0.01211 -0.01065 2.05296 D1 -0.03385 0.00076 0.00940 0.01527 0.02472 -0.00913 D2 -3.13819 0.00026 0.00821 -0.00426 0.00402 -3.13417 D3 -3.11591 -0.00047 -0.02392 -0.00410 -0.02809 3.13918 D4 0.06293 -0.00097 -0.02511 -0.02364 -0.04879 0.01414 D5 0.07011 -0.00085 -0.03912 0.00480 -0.03429 0.03582 D6 3.11617 0.00021 -0.00692 0.02900 0.02215 3.13832 D7 -3.13009 0.00018 -0.00532 0.02302 0.01763 -3.11246 D8 -0.08403 0.00124 0.02688 0.04722 0.07407 -0.00996 D9 1.19750 -0.00042 -0.00142 -0.02074 -0.02217 1.17534 D10 -1.98023 0.00008 -0.00031 -0.00180 -0.00211 -1.98234 D11 -3.01377 -0.00023 -0.00100 -0.01876 -0.01978 -3.03355 D12 0.09167 0.00027 0.00010 0.00017 0.00028 0.09195 D13 -0.93661 -0.00009 -0.00124 -0.01925 -0.02050 -0.95711 D14 2.16884 0.00041 -0.00014 -0.00032 -0.00044 2.16839 D15 -2.69964 0.00056 0.01527 0.02181 0.03708 -2.66255 D16 0.53452 -0.00057 -0.01550 -0.00233 -0.01784 0.51668 D17 -0.61941 0.00074 0.01602 0.02771 0.04372 -0.57569 D18 2.61474 -0.00039 -0.01475 0.00357 -0.01119 2.60355 D19 1.51488 0.00044 0.01541 0.01929 0.03472 1.54959 D20 -1.53415 -0.00069 -0.01536 -0.00485 -0.02020 -1.55436 Item Value Threshold Converged? Maximum Force 0.014917 0.000450 NO RMS Force 0.002696 0.000300 NO Maximum Displacement 0.036815 0.001800 NO RMS Displacement 0.012881 0.001200 NO Predicted change in Energy=-4.907344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.492355 -4.360951 0.475892 2 1 0 0.981185 -3.590776 0.939013 3 6 0 2.514474 -5.716876 0.885426 4 1 0 2.555722 -5.664049 1.982196 5 1 0 2.900469 -6.706258 0.601804 6 1 0 3.218443 -4.977279 0.481341 7 6 0 -1.361663 -2.775915 0.166099 8 1 0 -2.456960 -2.858162 0.219949 9 1 0 -1.042270 -2.240768 1.068506 10 1 0 -1.128558 -2.142373 -0.702101 11 6 0 1.133469 -5.532263 0.366165 12 6 0 -0.746961 -4.122940 0.030287 13 1 0 0.661168 -6.377039 -0.122254 14 1 0 -1.322712 -4.888635 -0.471580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023037 0.000000 3 C 2.468850 2.621860 0.000000 4 H 2.867839 2.804613 1.098816 0.000000 5 H 3.363827 3.674723 1.099231 1.763670 0.000000 6 H 2.794896 2.671550 1.098117 1.778600 1.762097 7 C 2.458799 2.598139 4.918447 5.194750 5.814051 8 H 3.319991 3.588121 5.773237 6.008785 6.607246 9 H 2.683550 2.435911 4.976674 5.049676 5.975249 10 H 2.989500 3.040089 5.344998 5.760345 6.225935 11 C 1.339791 2.029955 1.486906 2.156786 2.134497 12 C 1.338327 2.023727 3.729458 4.134330 4.505986 13 H 2.109712 2.998659 2.210424 2.920000 2.376365 14 H 2.114385 2.997024 4.153486 4.654517 4.721352 6 7 8 9 10 6 H 0.000000 7 C 5.091439 0.000000 8 H 6.063760 1.099700 0.000000 9 H 5.097738 1.096692 1.761412 0.000000 10 H 5.322936 1.099766 1.768383 1.775438 0.000000 11 C 2.160646 3.723327 4.479216 4.007626 4.212993 12 C 4.081394 1.486869 2.135352 2.169719 2.145845 13 H 2.977132 4.140420 4.714055 4.629076 4.633760 14 H 4.640906 2.207201 2.426428 3.075990 2.762751 11 12 13 14 11 C 0.000000 12 C 2.373821 0.000000 13 H 1.084097 2.662153 0.000000 14 H 2.673743 1.081503 2.504627 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002884 -0.148845 -0.011428 2 1 0 -0.009971 -1.171768 -0.024946 3 6 0 2.461461 -0.296976 0.005299 4 1 0 2.622147 -0.841700 -0.935367 5 1 0 3.315568 0.384383 0.125963 6 1 0 2.516029 -1.018586 0.831231 7 6 0 -2.456983 -0.299277 0.009956 8 1 0 -3.263835 0.273613 -0.469760 9 1 0 -2.393342 -1.256812 -0.520901 10 1 0 -2.778003 -0.506008 1.041312 11 6 0 1.186422 0.467968 0.000150 12 6 0 -1.187348 0.474177 -0.014011 13 1 0 1.247422 1.550136 0.021530 14 1 0 -1.257131 1.553299 0.002566 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0481938 2.1599156 2.0327569 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 114.4070803994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001459 0.000117 -0.000086 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.226288520989E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000629609 -0.002493605 0.000263389 2 1 0.000578077 -0.000548615 -0.000094109 3 6 -0.000516457 0.000982947 0.000454084 4 1 -0.000112209 0.000096286 0.000071497 5 1 0.000079317 -0.000167957 -0.000023933 6 1 0.000028899 0.000144356 0.000019133 7 6 -0.000439920 0.000128293 0.000376981 8 1 -0.000192098 0.000072616 0.000052729 9 1 0.000009585 0.000179214 0.000142244 10 1 -0.000019792 0.000171361 -0.000172500 11 6 0.000502207 -0.000640649 -0.001188836 12 6 -0.000831040 0.002252506 -0.000825163 13 1 0.000361678 0.000294016 0.000746433 14 1 -0.000077856 -0.000470769 0.000178050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493605 RMS 0.000671089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218855 RMS 0.000787913 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.65D-04 DEPred=-4.91D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.8185D+00 4.1843D-01 Trust test= 1.15D+00 RLast= 1.39D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 0.00096 0.00682 0.01286 0.01631 Eigenvalues --- 0.02729 0.04708 0.04735 0.04770 0.04791 Eigenvalues --- 0.05336 0.07157 0.10837 0.11475 0.11744 Eigenvalues --- 0.12524 0.12535 0.13076 0.13326 0.13621 Eigenvalues --- 0.17544 0.21483 0.24982 0.27557 0.27606 Eigenvalues --- 0.27702 0.27736 0.29259 0.29796 0.30337 Eigenvalues --- 0.34329 0.39523 0.40534 0.44214 0.64623 Eigenvalues --- 0.91692 RFO step: Lambda=-1.17366865D-04 EMin=-6.90394190D-05 Quartic linear search produced a step of 0.23466. Iteration 1 RMS(Cart)= 0.03979626 RMS(Int)= 0.00117577 Iteration 2 RMS(Cart)= 0.00132761 RMS(Int)= 0.00004941 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00004940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93326 -0.00018 0.00141 0.00195 0.00335 1.93661 R2 2.53184 -0.00046 -0.00023 0.00001 -0.00022 2.53162 R3 2.52907 0.00193 0.00354 -0.00068 0.00286 2.53194 R4 2.07646 0.00007 -0.00039 -0.00003 -0.00042 2.07604 R5 2.07725 0.00019 -0.00030 0.00062 0.00033 2.07757 R6 2.07514 0.00011 -0.00018 0.00111 0.00094 2.07608 R7 2.80985 -0.00043 -0.00206 0.00384 0.00179 2.81163 R8 2.07813 0.00019 -0.00068 0.00109 0.00041 2.07855 R9 2.07245 0.00021 -0.00031 0.00064 0.00033 2.07278 R10 2.07826 0.00023 -0.00032 0.00120 0.00087 2.07913 R11 2.80977 0.00080 -0.00071 0.00082 0.00011 2.80988 R12 2.04865 -0.00072 -0.00439 -0.00205 -0.00644 2.04220 R13 2.04374 0.00029 0.00171 -0.00041 0.00130 2.04505 A1 2.05623 -0.00235 -0.00339 -0.00395 -0.00744 2.04879 A2 2.04802 -0.00087 0.00162 -0.00721 -0.00569 2.04233 A3 2.17892 0.00322 0.00211 0.01114 0.01315 2.19207 A4 1.86255 0.00007 0.00010 0.00007 0.00017 1.86272 A5 1.88688 0.00003 0.00009 0.00021 0.00030 1.88718 A6 1.95786 -0.00021 0.00052 0.00382 0.00434 1.96220 A7 1.86100 0.00004 0.00041 0.00106 0.00146 1.86247 A8 1.92600 0.00011 0.00015 -0.00013 0.00001 1.92602 A9 1.96414 -0.00002 -0.00120 -0.00491 -0.00612 1.95802 A10 1.86113 -0.00011 0.00111 -0.00112 -0.00001 1.86112 A11 1.86800 -0.00008 0.00054 -0.00055 -0.00001 1.86799 A12 1.92675 0.00009 0.00058 -0.00012 0.00047 1.92721 A13 1.88258 -0.00008 -0.00093 0.00018 -0.00076 1.88182 A14 1.97886 0.00010 -0.00041 0.00219 0.00177 1.98063 A15 1.94137 0.00006 -0.00079 -0.00073 -0.00152 1.93986 A16 2.12279 -0.00255 -0.00129 -0.01052 -0.01184 2.11094 A17 2.10561 0.00154 0.00029 0.00606 0.00632 2.11193 A18 2.05468 0.00102 0.00110 0.00457 0.00563 2.06031 A19 2.11010 0.00052 0.00304 -0.00030 0.00257 2.11267 A20 2.11949 -0.00053 0.00021 -0.00630 -0.00626 2.11323 A21 2.05296 0.00002 -0.00250 0.00687 0.00420 2.05716 D1 -0.00913 0.00023 0.00580 -0.00703 -0.00127 -0.01040 D2 -3.13417 -0.00013 0.00094 -0.01479 -0.01388 3.13513 D3 3.13918 0.00028 -0.00659 -0.00204 -0.00860 3.13058 D4 0.01414 -0.00008 -0.01145 -0.00980 -0.02121 -0.00707 D5 0.03582 -0.00026 -0.00805 -0.01500 -0.02307 0.01275 D6 3.13832 0.00011 0.00520 -0.00645 -0.00130 3.13702 D7 -3.11246 -0.00031 0.00414 -0.01996 -0.01577 -3.12824 D8 -0.00996 0.00005 0.01738 -0.01141 0.00600 -0.00397 D9 1.17534 -0.00023 -0.00520 -0.08175 -0.08696 1.08838 D10 -1.98234 0.00013 -0.00049 -0.07420 -0.07469 -2.05703 D11 -3.03355 -0.00021 -0.00464 -0.07927 -0.08391 -3.11746 D12 0.09195 0.00015 0.00007 -0.07171 -0.07164 0.02031 D13 -0.95711 -0.00009 -0.00481 -0.08123 -0.08603 -1.04315 D14 2.16839 0.00027 -0.00010 -0.07367 -0.07377 2.09462 D15 -2.66255 0.00019 0.00870 0.02996 0.03868 -2.62388 D16 0.51668 -0.00014 -0.00419 0.02201 0.01782 0.53450 D17 -0.57569 0.00019 0.01026 0.02992 0.04019 -0.53549 D18 2.60355 -0.00015 -0.00263 0.02197 0.01933 2.62288 D19 1.54959 0.00020 0.00815 0.03119 0.03935 1.58895 D20 -1.55436 -0.00013 -0.00474 0.02324 0.01849 -1.53587 Item Value Threshold Converged? Maximum Force 0.003219 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.156203 0.001800 NO RMS Displacement 0.039824 0.001200 NO Predicted change in Energy=-7.958961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.487842 -4.375462 0.466640 2 1 0 0.973949 -3.612924 0.948796 3 6 0 2.511482 -5.711394 0.889354 4 1 0 2.552934 -5.581389 1.979442 5 1 0 2.883843 -6.723803 0.677066 6 1 0 3.224663 -5.010584 0.434172 7 6 0 -1.360988 -2.775533 0.178287 8 1 0 -2.455283 -2.862545 0.247345 9 1 0 -1.029554 -2.254924 1.085057 10 1 0 -1.143143 -2.125205 -0.682014 11 6 0 1.135363 -5.542392 0.349504 12 6 0 -0.743671 -4.117284 0.006318 13 1 0 0.675340 -6.387315 -0.142806 14 1 0 -1.314616 -4.873532 -0.516418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024811 0.000000 3 C 2.461406 2.602138 0.000000 4 H 2.829741 2.725855 1.098595 0.000000 5 H 3.361518 3.660479 1.099404 1.763744 0.000000 6 H 2.809737 2.698890 1.098614 1.779016 1.763596 7 C 2.461929 2.597468 4.911306 5.141574 5.818609 8 H 3.316474 3.579768 5.761673 5.956049 6.603049 9 H 2.679853 2.424201 4.952214 4.969861 5.954159 10 H 3.007187 3.058582 5.355953 5.717477 6.261854 11 C 1.339675 2.026833 1.487852 2.160492 2.135465 12 C 1.339843 2.023083 3.730545 4.111500 4.516936 13 H 2.110481 2.996332 2.212157 2.945982 2.379685 14 H 2.112660 2.995582 4.161398 4.657073 4.740777 6 7 8 9 10 6 H 0.000000 7 C 5.107752 0.000000 8 H 6.075423 1.099919 0.000000 9 H 5.110350 1.096867 1.761724 0.000000 10 H 5.352477 1.100227 1.768923 1.775463 0.000000 11 C 2.157582 3.730495 4.481603 4.004416 4.234711 12 C 4.090076 1.486926 2.135903 2.171127 2.145170 13 H 2.954206 4.158690 4.730436 4.635835 4.665105 14 H 4.639769 2.210512 2.434856 3.082708 2.758645 11 12 13 14 11 C 0.000000 12 C 2.383166 0.000000 13 H 1.080687 2.681207 0.000000 14 H 2.683206 1.082193 2.528053 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000459 -0.135523 -0.008895 2 1 0 -0.002330 -1.160296 -0.017240 3 6 0 2.455841 -0.307057 0.005032 4 1 0 2.568561 -0.929334 -0.893287 5 1 0 3.323937 0.366931 0.034020 6 1 0 2.533347 -0.960049 0.885115 7 6 0 -2.455465 -0.306794 0.005262 8 1 0 -3.256277 0.250857 -0.502228 9 1 0 -2.374134 -1.274097 -0.505450 10 1 0 -2.796966 -0.496717 1.033759 11 6 0 1.191654 0.477461 -0.002906 12 6 0 -1.191512 0.476329 -0.004246 13 1 0 1.262789 1.555801 -0.000049 14 1 0 -1.265248 1.555928 0.008766 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7655362 2.1623981 2.0328552 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 114.3936968543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.009156 -0.000216 0.000194 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.225407063696E-01 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000487973 0.000446173 -0.000131765 2 1 0.000172650 -0.000756336 -0.000304594 3 6 -0.000482097 0.000465279 -0.000102027 4 1 -0.000161482 0.000000889 -0.000045880 5 1 0.000064309 -0.000027916 0.000055868 6 1 0.000166412 -0.000036919 0.000071173 7 6 -0.000059371 -0.000047198 -0.000108974 8 1 -0.000065185 -0.000000525 0.000033985 9 1 0.000039854 0.000023168 0.000013776 10 1 -0.000057004 0.000095666 -0.000017731 11 6 0.000330760 0.000470563 0.000352212 12 6 0.000782677 -0.000310143 0.000482250 13 1 -0.000092629 -0.000512451 -0.000296509 14 1 -0.000150921 0.000189750 -0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782677 RMS 0.000289951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000880796 RMS 0.000287174 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.81D-05 DEPred=-7.96D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 2.8185D+00 6.4383D-01 Trust test= 1.11D+00 RLast= 2.15D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.00008 0.00089 0.00709 0.01300 0.01575 Eigenvalues --- 0.02693 0.04703 0.04736 0.04767 0.04790 Eigenvalues --- 0.05185 0.07217 0.10850 0.11527 0.11978 Eigenvalues --- 0.12524 0.12632 0.13102 0.13336 0.13523 Eigenvalues --- 0.17076 0.20492 0.24576 0.27556 0.27626 Eigenvalues --- 0.27705 0.27739 0.29266 0.29639 0.30259 Eigenvalues --- 0.33195 0.38791 0.40257 0.43064 0.67561 Eigenvalues --- 0.92318 Eigenvalue 1 is -7.52D-05 should be greater than 0.000000 Eigenvector: D10 D14 D12 D9 D13 1 -0.42095 -0.42079 -0.40696 -0.40169 -0.40153 D11 D1 D3 A6 A9 1 -0.38770 -0.04418 -0.03495 0.02932 -0.02676 Use linear search instead of GDIIS. RFO step: Lambda=-1.08419156D-04 EMin=-1.00000000D-04 I= 1 Eig= -1.00D-04 Dot1= -1.49D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.49D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.94D-05. Quartic linear search produced a step of 0.13546. Iteration 1 RMS(Cart)= 0.08759746 RMS(Int)= 0.01354235 Iteration 2 RMS(Cart)= 0.01565222 RMS(Int)= 0.00021836 Iteration 3 RMS(Cart)= 0.00023077 RMS(Int)= 0.00001918 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93661 -0.00062 0.00045 -0.00158 -0.00113 1.93549 R2 2.53162 -0.00040 -0.00003 -0.00058 -0.00061 2.53101 R3 2.53194 -0.00060 0.00039 0.00127 0.00166 2.53360 R4 2.07604 -0.00005 -0.00006 0.00163 0.00157 2.07762 R5 2.07757 0.00004 0.00004 -0.00021 -0.00017 2.07740 R6 2.07608 0.00005 0.00013 -0.00225 -0.00212 2.07396 R7 2.81163 -0.00044 0.00024 -0.00002 0.00022 2.81186 R8 2.07855 0.00007 0.00006 -0.00044 -0.00039 2.07816 R9 2.07278 0.00003 0.00004 -0.00039 -0.00034 2.07243 R10 2.07913 0.00006 0.00012 -0.00034 -0.00022 2.07891 R11 2.80988 0.00011 0.00001 0.00115 0.00116 2.81104 R12 2.04220 0.00058 -0.00087 -0.00217 -0.00304 2.03916 R13 2.04505 -0.00005 0.00018 0.00015 0.00032 2.04537 A1 2.04879 -0.00086 -0.00101 -0.00014 -0.00115 2.04764 A2 2.04233 0.00019 -0.00077 -0.00088 -0.00166 2.04067 A3 2.19207 0.00067 0.00178 0.00101 0.00279 2.19485 A4 1.86272 0.00002 0.00002 0.00134 0.00134 1.86405 A5 1.88718 0.00000 0.00004 0.00091 0.00101 1.88819 A6 1.96220 -0.00032 0.00059 -0.01759 -0.01699 1.94521 A7 1.86247 -0.00011 0.00020 -0.00277 -0.00263 1.85984 A8 1.92602 0.00010 0.00000 0.00206 0.00202 1.92803 A9 1.95802 0.00031 -0.00083 0.01605 0.01523 1.97325 A10 1.86112 0.00000 0.00000 0.00067 0.00067 1.86179 A11 1.86799 -0.00005 0.00000 0.00037 0.00036 1.86836 A12 1.92721 -0.00001 0.00006 -0.00015 -0.00009 1.92712 A13 1.88182 -0.00005 -0.00010 -0.00001 -0.00011 1.88171 A14 1.98063 -0.00004 0.00024 -0.00032 -0.00008 1.98055 A15 1.93986 0.00014 -0.00021 -0.00047 -0.00068 1.93918 A16 2.11094 -0.00088 -0.00160 0.00234 0.00071 2.11165 A17 2.11193 0.00060 0.00086 -0.00106 -0.00023 2.11170 A18 2.06031 0.00028 0.00076 -0.00124 -0.00051 2.05980 A19 2.11267 0.00006 0.00035 0.00013 0.00046 2.11313 A20 2.11323 0.00021 -0.00085 0.00000 -0.00086 2.11237 A21 2.05716 -0.00027 0.00057 -0.00008 0.00047 2.05763 D1 -0.01040 0.00018 -0.00017 0.02651 0.02634 0.01594 D2 3.13513 0.00008 -0.00188 0.01461 0.01273 -3.13532 D3 3.13058 0.00027 -0.00116 0.02097 0.01980 -3.13280 D4 -0.00707 0.00017 -0.00287 0.00907 0.00620 -0.00087 D5 0.01275 0.00003 -0.00313 0.00248 -0.00064 0.01210 D6 3.13702 0.00006 -0.00018 0.00611 0.00593 -3.14024 D7 -3.12824 -0.00006 -0.00214 0.00800 0.00587 -3.12237 D8 -0.00397 -0.00003 0.00081 0.01163 0.01244 0.00847 D9 1.08838 -0.00002 -0.01178 0.24101 0.22920 1.31758 D10 -2.05703 0.00008 -0.01012 0.25257 0.24242 -1.81462 D11 -3.11746 -0.00013 -0.01137 0.23262 0.22125 -2.89621 D12 0.02031 -0.00004 -0.00970 0.24418 0.23446 0.25477 D13 -1.04315 -0.00001 -0.01165 0.24092 0.22931 -0.81384 D14 2.09462 0.00009 -0.00999 0.25247 0.24252 2.33715 D15 -2.62388 0.00006 0.00524 0.00856 0.01381 -2.61007 D16 0.53450 0.00003 0.00241 0.00504 0.00745 0.54195 D17 -0.53549 0.00003 0.00544 0.00910 0.01455 -0.52094 D18 2.62288 0.00000 0.00262 0.00558 0.00819 2.63107 D19 1.58895 0.00004 0.00533 0.00851 0.01384 1.60279 D20 -1.53587 0.00001 0.00250 0.00498 0.00748 -1.52838 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.378686 0.001800 NO RMS Displacement 0.100638 0.001200 NO Predicted change in Energy=-2.929735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.491112 -4.374011 0.457011 2 1 0 0.996915 -3.596670 0.891660 3 6 0 2.510565 -5.712404 0.893603 4 1 0 2.515200 -5.781782 1.990830 5 1 0 2.959186 -6.641672 0.514532 6 1 0 3.183766 -4.897198 0.599102 7 6 0 -1.353024 -2.768118 0.158127 8 1 0 -2.443719 -2.842469 0.277402 9 1 0 -0.979217 -2.208596 1.024106 10 1 0 -1.167456 -2.161107 -0.740396 11 6 0 1.129603 -5.547742 0.364561 12 6 0 -0.752272 -4.122251 0.023246 13 1 0 0.654585 -6.404540 -0.087834 14 1 0 -1.347083 -4.895725 -0.445206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024215 0.000000 3 C 2.461727 2.601436 0.000000 4 H 2.903679 2.878902 1.099428 0.000000 5 H 3.352161 3.642083 1.099315 1.765217 0.000000 6 H 2.746689 2.561109 1.097493 1.779431 1.760902 7 C 2.463546 2.597458 4.912949 5.234895 5.807461 8 H 3.315284 3.575486 5.758573 6.013840 6.609202 9 H 2.678150 2.418551 4.946947 5.090497 5.951709 10 H 3.013564 3.067401 5.367448 5.842160 6.219282 11 C 1.339352 2.025370 1.487970 2.149280 2.136948 12 C 1.340723 2.022383 3.732588 4.159543 4.512622 13 H 2.108703 2.993449 2.210641 2.858419 2.393796 14 H 2.113088 2.994843 4.164231 4.651515 4.744826 6 7 8 9 10 6 H 0.000000 7 C 5.030895 0.000000 8 H 5.999499 1.099714 0.000000 9 H 4.973895 1.096685 1.761854 0.000000 10 H 5.311645 1.100110 1.768902 1.775150 0.000000 11 C 2.167441 3.732608 4.482715 4.004001 4.238715 12 C 4.052721 1.487539 2.136219 2.171475 2.145137 13 H 3.023362 4.161077 4.735107 4.638068 4.663946 14 H 4.649642 2.211506 2.437341 3.084618 2.756363 11 12 13 14 11 C 0.000000 12 C 2.385367 0.000000 13 H 1.079077 2.683362 0.000000 14 H 2.686042 1.082363 2.531978 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000878 -0.133807 -0.003870 2 1 0 -0.002155 -1.158018 -0.003271 3 6 0 2.456442 -0.307862 -0.000521 4 1 0 2.664989 -0.724332 -0.996414 5 1 0 3.309649 0.334365 0.260394 6 1 0 2.453879 -1.133625 0.722390 7 6 0 -2.456505 -0.307784 0.004042 8 1 0 -3.252305 0.238715 -0.522658 9 1 0 -2.368688 -1.285093 -0.485726 10 1 0 -2.807906 -0.477173 1.032665 11 6 0 1.192581 0.477409 0.007198 12 6 0 -1.192738 0.476768 -0.007930 13 1 0 1.264792 1.554051 0.013032 14 1 0 -1.267079 1.556573 -0.010056 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7590819 2.1606391 2.0312333 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 114.3830686213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.017898 0.001205 -0.000017 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.225287305171E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001310081 0.001280472 -0.000830669 2 1 0.000227267 -0.000495208 0.000144010 3 6 -0.000775403 0.000170193 0.000309755 4 1 0.000358344 0.000067163 0.000179312 5 1 -0.000026359 -0.000104582 -0.000167760 6 1 -0.000168033 0.000119849 0.000008793 7 6 0.000314745 -0.000581449 -0.000227847 8 1 -0.000132778 -0.000016106 0.000049204 9 1 0.000047817 0.000058564 0.000060238 10 1 -0.000050410 0.000124679 -0.000065674 11 6 0.000662150 0.001035971 0.000133750 12 6 0.001362446 -0.000692145 0.000985515 13 1 -0.000470936 -0.001362202 -0.000474413 14 1 -0.000038771 0.000394801 -0.000104213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362446 RMS 0.000560297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001753132 RMS 0.000396629 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00091 0.00954 0.01415 0.01983 Eigenvalues --- 0.02705 0.04735 0.04741 0.04789 0.04912 Eigenvalues --- 0.05167 0.07273 0.10860 0.11552 0.12063 Eigenvalues --- 0.12524 0.12967 0.13225 0.13405 0.17706 Eigenvalues --- 0.18114 0.22200 0.26515 0.27555 0.27699 Eigenvalues --- 0.27745 0.28247 0.29473 0.29851 0.30410 Eigenvalues --- 0.35897 0.40182 0.42723 0.45485 0.91362 Eigenvalues --- 1.21566 RFO step: Lambda=-3.29025986D-05 EMin= 1.30168536D-05 Quartic linear search produced a step of 0.17929. Iteration 1 RMS(Cart)= 0.06460178 RMS(Int)= 0.00338290 Iteration 2 RMS(Cart)= 0.00351570 RMS(Int)= 0.00001183 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93549 -0.00020 -0.00020 -0.00053 -0.00073 1.93475 R2 2.53101 -0.00014 -0.00011 0.00007 -0.00003 2.53097 R3 2.53360 -0.00175 0.00030 -0.00174 -0.00144 2.53215 R4 2.07762 0.00018 0.00028 0.00091 0.00119 2.07881 R5 2.07740 0.00014 -0.00003 0.00052 0.00049 2.07790 R6 2.07396 -0.00002 -0.00038 -0.00044 -0.00082 2.07314 R7 2.81186 -0.00048 0.00004 -0.00103 -0.00099 2.81087 R8 2.07816 0.00014 -0.00007 0.00054 0.00047 2.07863 R9 2.07243 0.00009 -0.00006 0.00013 0.00006 2.07250 R10 2.07891 0.00011 -0.00004 0.00045 0.00041 2.07932 R11 2.81104 -0.00047 0.00021 -0.00036 -0.00015 2.81089 R12 2.03916 0.00149 -0.00055 0.00083 0.00029 2.03944 R13 2.04537 -0.00022 0.00006 0.00007 0.00013 2.04550 A1 2.04764 -0.00050 -0.00021 -0.00542 -0.00562 2.04202 A2 2.04067 0.00046 -0.00030 0.00224 0.00195 2.04261 A3 2.19485 0.00004 0.00050 0.00318 0.00368 2.19853 A4 1.86405 -0.00004 0.00024 0.00091 0.00114 1.86519 A5 1.88819 -0.00017 0.00018 -0.00134 -0.00113 1.88705 A6 1.94521 0.00061 -0.00305 -0.00368 -0.00672 1.93849 A7 1.85984 0.00016 -0.00047 -0.00098 -0.00147 1.85837 A8 1.92803 -0.00020 0.00036 0.00010 0.00044 1.92847 A9 1.97325 -0.00037 0.00273 0.00490 0.00763 1.98088 A10 1.86179 0.00000 0.00012 -0.00020 -0.00008 1.86172 A11 1.86836 -0.00004 0.00007 0.00012 0.00019 1.86854 A12 1.92712 -0.00003 -0.00002 -0.00044 -0.00046 1.92666 A13 1.88171 -0.00005 -0.00002 -0.00073 -0.00075 1.88096 A14 1.98055 -0.00002 -0.00001 0.00170 0.00168 1.98223 A15 1.93918 0.00014 -0.00012 -0.00051 -0.00063 1.93854 A16 2.11165 -0.00080 0.00013 -0.00344 -0.00334 2.10832 A17 2.11170 0.00068 -0.00004 0.00328 0.00321 2.11491 A18 2.05980 0.00012 -0.00009 0.00008 -0.00004 2.05976 A19 2.11313 -0.00008 0.00008 0.00122 0.00130 2.11443 A20 2.11237 0.00034 -0.00015 0.00297 0.00281 2.11518 A21 2.05763 -0.00027 0.00008 -0.00416 -0.00408 2.05355 D1 0.01594 -0.00005 0.00472 0.00956 0.01429 0.03023 D2 -3.13532 -0.00012 0.00228 -0.00045 0.00182 -3.13350 D3 -3.13280 0.00015 0.00355 0.01077 0.01433 -3.11846 D4 -0.00087 0.00008 0.00111 0.00076 0.00187 0.00099 D5 0.01210 0.00011 -0.00012 0.00151 0.00139 0.01349 D6 -3.14024 0.00003 0.00106 0.00433 0.00540 -3.13485 D7 -3.12237 -0.00008 0.00105 0.00033 0.00137 -3.12099 D8 0.00847 -0.00016 0.00223 0.00315 0.00538 0.01385 D9 1.31758 -0.00009 0.04109 0.09343 0.13451 1.45210 D10 -1.81462 -0.00003 0.04346 0.10313 0.14658 -1.66804 D11 -2.89621 0.00012 0.03967 0.09227 0.13194 -2.76427 D12 0.25477 0.00018 0.04204 0.10198 0.14400 0.39877 D13 -0.81384 -0.00006 0.04111 0.09435 0.13549 -0.67835 D14 2.33715 0.00001 0.04348 0.10406 0.14755 2.48470 D15 -2.61007 0.00001 0.00248 0.03707 0.03955 -2.57053 D16 0.54195 0.00009 0.00134 0.03430 0.03563 0.57758 D17 -0.52094 -0.00003 0.00261 0.03765 0.04026 -0.48069 D18 2.63107 0.00004 0.00147 0.03487 0.03635 2.66742 D19 1.60279 -0.00001 0.00248 0.03753 0.04001 1.64280 D20 -1.52838 0.00007 0.00134 0.03475 0.03610 -1.49228 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.229023 0.001800 NO RMS Displacement 0.064611 0.001200 NO Predicted change in Energy=-1.856240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.492424 -4.375594 0.448510 2 1 0 1.010334 -3.595640 0.862832 3 6 0 2.506870 -5.711409 0.900120 4 1 0 2.494179 -5.902976 1.983295 5 1 0 3.003697 -6.572176 0.429682 6 1 0 3.149520 -4.841784 0.714933 7 6 0 -1.346608 -2.764159 0.146561 8 1 0 -2.430218 -2.831862 0.322993 9 1 0 -0.929730 -2.174510 0.971982 10 1 0 -1.205893 -2.189553 -0.781204 11 6 0 1.126580 -5.552599 0.369011 12 6 0 -0.754831 -4.123718 0.028510 13 1 0 0.646743 -6.417714 -0.062344 14 1 0 -1.364905 -4.900591 -0.414139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023826 0.000000 3 C 2.458931 2.591811 0.000000 4 H 2.948810 2.963280 1.100058 0.000000 5 H 3.336438 3.608445 1.099577 1.766678 0.000000 6 H 2.710807 2.480094 1.097060 1.778860 1.759798 7 C 2.463724 2.599919 4.909524 5.289367 5.788463 8 H 3.307673 3.565415 5.744537 6.036392 6.597633 9 H 2.672324 2.407358 4.932042 5.162108 5.924981 10 H 3.029069 3.097031 5.386551 5.926424 6.196312 11 C 1.339334 2.021648 1.487447 2.144529 2.137004 12 C 1.339958 2.022565 3.730839 4.188437 4.503601 13 H 2.110696 2.992030 2.210266 2.804035 2.412712 14 H 2.114109 2.995883 4.168374 4.652418 4.752990 6 7 8 9 10 6 H 0.000000 7 C 4.985453 0.000000 8 H 5.943643 1.099965 0.000000 9 H 4.880647 1.096719 1.762034 0.000000 10 H 5.314357 1.100328 1.769402 1.774867 0.000000 11 C 2.171914 3.733838 4.478319 4.000434 4.251295 12 C 4.028741 1.487460 2.136009 2.172589 2.144782 13 H 3.058040 4.167200 4.740729 4.643261 4.671870 14 H 4.653848 2.208861 2.440881 3.089050 2.740393 11 12 13 14 11 C 0.000000 12 C 2.386912 0.000000 13 H 1.079228 2.689810 0.000000 14 H 2.691827 1.082433 2.544042 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001553 -0.130367 0.000918 2 1 0 0.003266 -1.154181 0.005763 3 6 0 2.453875 -0.310446 -0.004766 4 1 0 2.723570 -0.600838 -1.030955 5 1 0 3.289054 0.287603 0.387513 6 1 0 2.408583 -1.220270 0.606552 7 6 0 -2.455643 -0.309588 0.002645 8 1 0 -3.239208 0.214757 -0.563933 9 1 0 -2.356567 -1.305663 -0.445473 10 1 0 -2.831016 -0.438830 1.028858 11 6 0 1.193797 0.479721 0.013647 12 6 0 -1.192997 0.476610 -0.009869 13 1 0 1.270498 1.556214 0.017054 14 1 0 -1.273247 1.555998 -0.021746 --------------------------------------------------------------------- Rotational constants (GHZ): 23.6929461 2.1623199 2.0322406 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 114.3930222516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007895 0.000920 0.000027 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) = 0.225060472431E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000801728 0.000873916 -0.000807177 2 1 -0.000044104 0.000182156 0.000236241 3 6 -0.000219282 -0.000509740 0.000304676 4 1 0.000479538 0.000097935 0.000164167 5 1 -0.000042471 -0.000102677 -0.000197403 6 1 -0.000324126 0.000159920 0.000019579 7 6 0.000220625 -0.000317179 -0.000190254 8 1 -0.000063795 0.000014866 0.000035803 9 1 0.000076393 0.000002307 -0.000012615 10 1 -0.000031677 0.000061727 0.000002690 11 6 0.000174310 0.001164787 0.000220051 12 6 0.000767574 -0.000650846 0.000880229 13 1 -0.000443292 -0.001163316 -0.000454072 14 1 0.000252036 0.000186144 -0.000201917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164787 RMS 0.000445038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001429904 RMS 0.000342650 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.27D-05 DEPred=-1.86D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.8185D+00 1.0701D+00 Trust test= 1.22D+00 RLast= 3.57D-01 DXMaxT set to 1.68D+00 ITU= 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00059 0.00969 0.01392 0.01994 Eigenvalues --- 0.02733 0.04709 0.04740 0.04756 0.04862 Eigenvalues --- 0.05322 0.07536 0.10768 0.11597 0.11766 Eigenvalues --- 0.12521 0.12996 0.13124 0.13698 0.16777 Eigenvalues --- 0.18147 0.22926 0.26675 0.27552 0.27715 Eigenvalues --- 0.27773 0.28270 0.29354 0.29863 0.30420 Eigenvalues --- 0.33586 0.40123 0.43588 0.46382 0.91839 Eigenvalues --- 1.10561 Eigenvalue 1 is 1.66D-05 Eigenvector: D14 D10 D12 D13 D9 1 0.42236 0.42081 0.40953 0.40159 0.40004 D11 D1 A6 A9 D3 1 0.38875 0.03127 -0.02617 0.02383 0.02106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.06686993D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47621 -0.47621 Iteration 1 RMS(Cart)= 0.04190194 RMS(Int)= 0.00128471 Iteration 2 RMS(Cart)= 0.00133474 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93475 0.00021 -0.00035 0.00017 -0.00018 1.93458 R2 2.53097 0.00013 -0.00002 -0.00030 -0.00031 2.53066 R3 2.53215 -0.00143 -0.00069 -0.00074 -0.00143 2.53073 R4 2.07881 0.00014 0.00057 -0.00019 0.00038 2.07918 R5 2.07790 0.00015 0.00024 0.00046 0.00070 2.07860 R6 2.07314 -0.00007 -0.00039 0.00036 -0.00002 2.07312 R7 2.81087 0.00004 -0.00047 -0.00030 -0.00077 2.81009 R8 2.07863 0.00007 0.00023 0.00037 0.00060 2.07923 R9 2.07250 0.00002 0.00003 -0.00010 -0.00007 2.07243 R10 2.07932 0.00003 0.00020 0.00020 0.00039 2.07971 R11 2.81089 -0.00031 -0.00007 0.00002 -0.00005 2.81085 R12 2.03944 0.00131 0.00014 0.00284 0.00298 2.04242 R13 2.04550 -0.00019 0.00006 0.00023 0.00029 2.04579 A1 2.04202 0.00044 -0.00268 -0.00105 -0.00373 2.03829 A2 2.04261 0.00023 0.00093 0.00057 0.00149 2.04410 A3 2.19853 -0.00067 0.00175 0.00051 0.00226 2.20079 A4 1.86519 -0.00007 0.00054 0.00061 0.00115 1.86634 A5 1.88705 -0.00020 -0.00054 -0.00272 -0.00325 1.88380 A6 1.93849 0.00083 -0.00320 0.00371 0.00052 1.93901 A7 1.85837 0.00027 -0.00070 0.00164 0.00093 1.85930 A8 1.92847 -0.00022 0.00021 -0.00044 -0.00023 1.92824 A9 1.98088 -0.00061 0.00363 -0.00275 0.00089 1.98177 A10 1.86172 0.00002 -0.00004 0.00015 0.00011 1.86183 A11 1.86854 -0.00003 0.00009 0.00019 0.00028 1.86882 A12 1.92666 0.00004 -0.00022 -0.00015 -0.00037 1.92629 A13 1.88096 -0.00003 -0.00036 -0.00080 -0.00115 1.87981 A14 1.98223 -0.00009 0.00080 0.00121 0.00201 1.98424 A15 1.93854 0.00010 -0.00030 -0.00063 -0.00093 1.93761 A16 2.10832 0.00016 -0.00159 -0.00068 -0.00228 2.10604 A17 2.11491 0.00011 0.00153 0.00216 0.00367 2.11858 A18 2.05976 -0.00027 -0.00002 -0.00147 -0.00150 2.05826 A19 2.11443 -0.00011 0.00062 0.00067 0.00128 2.11572 A20 2.11518 0.00001 0.00134 -0.00102 0.00031 2.11549 A21 2.05355 0.00010 -0.00194 0.00033 -0.00162 2.05193 D1 0.03023 -0.00017 0.00681 -0.00208 0.00473 0.03497 D2 -3.13350 -0.00010 0.00087 -0.00136 -0.00049 -3.13399 D3 -3.11846 -0.00004 0.00682 0.00166 0.00849 -3.10997 D4 0.00099 0.00002 0.00089 0.00239 0.00327 0.00426 D5 0.01349 0.00010 0.00066 0.00166 0.00232 0.01581 D6 -3.13485 -0.00006 0.00257 -0.00359 -0.00102 -3.13586 D7 -3.12099 -0.00003 0.00065 -0.00208 -0.00143 -3.12243 D8 0.01385 -0.00019 0.00256 -0.00733 -0.00477 0.00909 D9 1.45210 -0.00006 0.06406 -0.00498 0.05907 1.51117 D10 -1.66804 -0.00013 0.06980 -0.00573 0.06406 -1.60398 D11 -2.76427 0.00023 0.06283 -0.00216 0.06068 -2.70360 D12 0.39877 0.00017 0.06858 -0.00291 0.06566 0.46444 D13 -0.67835 0.00002 0.06452 -0.00223 0.06230 -0.61604 D14 2.48470 -0.00005 0.07027 -0.00297 0.06729 2.55199 D15 -2.57053 -0.00003 0.01883 0.04556 0.06439 -2.50614 D16 0.57758 0.00012 0.01697 0.05063 0.06760 0.64518 D17 -0.48069 -0.00004 0.01917 0.04645 0.06562 -0.41506 D18 2.66742 0.00012 0.01731 0.05153 0.06884 2.73626 D19 1.64280 -0.00007 0.01905 0.04582 0.06487 1.70767 D20 -1.49228 0.00008 0.01719 0.05089 0.06808 -1.42420 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.128099 0.001800 NO RMS Displacement 0.041912 0.001200 NO Predicted change in Energy=-1.371262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.493062 -4.376857 0.443669 2 1 0 1.013884 -3.599161 0.858356 3 6 0 2.502257 -5.712306 0.908175 4 1 0 2.480680 -5.963001 1.979273 5 1 0 3.024577 -6.534467 0.397179 6 1 0 3.127412 -4.819582 0.782720 7 6 0 -1.343271 -2.762040 0.141580 8 1 0 -2.414342 -2.828477 0.384505 9 1 0 -0.880984 -2.146690 0.922829 10 1 0 -1.260916 -2.213565 -0.808985 11 6 0 1.125990 -5.554556 0.367542 12 6 0 -0.753434 -4.122566 0.025283 13 1 0 0.648543 -6.423372 -0.062970 14 1 0 -1.365296 -4.897645 -0.418415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023733 0.000000 3 C 2.456839 2.585173 0.000000 4 H 2.970615 2.999280 1.100257 0.000000 5 H 3.326561 3.587699 1.099946 1.767885 0.000000 6 H 2.692723 2.441750 1.097047 1.776910 1.760695 7 C 2.463942 2.602061 4.907120 5.314684 5.777078 8 H 3.294538 3.545592 5.723954 6.027418 6.581516 9 H 2.662938 2.388380 4.915298 5.194332 5.897652 10 H 3.053754 3.142391 5.417684 5.986000 6.204069 11 C 1.339167 2.019166 1.487037 2.144688 2.136758 12 C 1.339202 2.022715 3.729115 4.202947 4.497659 13 H 2.114020 2.993072 2.210202 2.781982 2.422729 14 H 2.113742 2.996114 4.169111 4.655687 4.755561 6 7 8 9 10 6 H 0.000000 7 C 4.963018 0.000000 8 H 5.902043 1.100282 0.000000 9 H 4.819878 1.096684 1.762332 0.000000 10 H 5.346239 1.100536 1.770008 1.774261 0.000000 11 C 2.172152 3.734495 4.468305 3.993725 4.271271 12 C 4.015035 1.487435 2.135960 2.173923 2.144254 13 H 3.071176 4.173070 4.743919 4.647716 4.682419 14 H 4.651155 2.207915 2.454920 3.098588 2.714355 11 12 13 14 11 C 0.000000 12 C 2.387461 0.000000 13 H 1.080804 2.695744 0.000000 14 H 2.693653 1.082585 2.551418 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002051 -0.128205 0.004630 2 1 0 0.007114 -1.151903 0.011610 3 6 0 2.451976 -0.312013 -0.007110 4 1 0 2.751213 -0.550026 -1.038793 5 1 0 3.276745 0.260974 0.441582 6 1 0 2.386266 -1.253963 0.551394 7 6 0 -2.455136 -0.310507 0.001605 8 1 0 -3.217562 0.178454 -0.623091 9 1 0 -2.341767 -1.331707 -0.381818 10 1 0 -2.867064 -0.379112 1.019833 11 6 0 1.194428 0.481284 0.015961 12 6 0 -1.192872 0.476250 -0.011313 13 1 0 1.275698 1.559028 0.016749 14 1 0 -1.275380 1.555603 -0.024743 --------------------------------------------------------------------- Rotational constants (GHZ): 23.6476237 2.1637159 2.0331095 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 114.3997173753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000620 0.000711 0.000081 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224867693237E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000373423 0.000524346 -0.000411777 2 1 -0.000235786 0.000581748 0.000239008 3 6 0.000375015 -0.000665728 0.000138656 4 1 0.000280044 0.000002537 0.000083281 5 1 -0.000052399 0.000016105 -0.000093985 6 1 -0.000211236 0.000076185 -0.000041060 7 6 0.000029928 -0.000250916 -0.000120379 8 1 0.000005469 0.000023818 0.000009016 9 1 0.000105190 -0.000051965 -0.000080010 10 1 0.000010808 -0.000009070 0.000064235 11 6 -0.000291299 0.000370907 0.000153074 12 6 0.000371220 -0.000473294 0.000361698 13 1 -0.000236112 -0.000291282 -0.000179780 14 1 0.000222580 0.000146610 -0.000121977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665728 RMS 0.000262239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072783 RMS 0.000324087 Search for a local minimum. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.93D-05 DEPred=-1.37D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.8185D+00 6.7628D-01 Trust test= 1.41D+00 RLast= 2.25D-01 DXMaxT set to 1.68D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00038 0.00967 0.01443 0.01964 Eigenvalues --- 0.02815 0.04716 0.04740 0.04755 0.04911 Eigenvalues --- 0.05502 0.07548 0.10872 0.11592 0.12083 Eigenvalues --- 0.12503 0.13043 0.13120 0.14683 0.17069 Eigenvalues --- 0.18128 0.22847 0.27324 0.27565 0.27723 Eigenvalues --- 0.27751 0.28200 0.29377 0.30070 0.30953 Eigenvalues --- 0.38956 0.40239 0.43138 0.57289 0.92763 Eigenvalues --- 1.03419 Eigenvalue 1 is 1.16D-05 Eigenvector: D14 D10 D12 D13 D9 1 -0.41905 -0.41572 -0.40677 -0.39697 -0.39363 D11 D17 D19 D15 D18 1 -0.38469 -0.06626 -0.06446 -0.06416 -0.05914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.46356970D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60165 -0.83333 0.23168 Iteration 1 RMS(Cart)= 0.05374212 RMS(Int)= 0.00211894 Iteration 2 RMS(Cart)= 0.00219856 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93458 0.00042 0.00006 0.00015 0.00022 1.93479 R2 2.53066 0.00036 -0.00018 0.00001 -0.00017 2.53049 R3 2.53073 -0.00085 -0.00053 -0.00051 -0.00104 2.52969 R4 2.07918 0.00008 -0.00005 0.00044 0.00039 2.07957 R5 2.07860 0.00001 0.00031 0.00002 0.00032 2.07892 R6 2.07312 -0.00005 0.00017 -0.00054 -0.00037 2.07275 R7 2.81009 0.00045 -0.00024 0.00012 -0.00012 2.80998 R8 2.07923 0.00000 0.00025 0.00017 0.00042 2.07965 R9 2.07243 -0.00004 -0.00005 -0.00016 -0.00022 2.07221 R10 2.07971 -0.00006 0.00014 0.00017 0.00031 2.08002 R11 2.81085 -0.00033 0.00001 -0.00054 -0.00053 2.81031 R12 2.04242 0.00041 0.00173 0.00026 0.00199 2.04441 R13 2.04579 -0.00018 0.00014 -0.00006 0.00009 2.04588 A1 2.03829 0.00102 -0.00094 -0.00025 -0.00119 2.03710 A2 2.04410 0.00005 0.00045 -0.00003 0.00042 2.04452 A3 2.20079 -0.00107 0.00051 0.00027 0.00077 2.20156 A4 1.86634 -0.00006 0.00043 0.00069 0.00112 1.86746 A5 1.88380 -0.00007 -0.00170 -0.00014 -0.00184 1.88196 A6 1.93901 0.00052 0.00187 -0.00354 -0.00168 1.93733 A7 1.85930 0.00015 0.00090 -0.00058 0.00033 1.85963 A8 1.92824 -0.00014 -0.00024 0.00014 -0.00010 1.92814 A9 1.98177 -0.00040 -0.00123 0.00341 0.00218 1.98394 A10 1.86183 0.00006 0.00008 0.00074 0.00082 1.86265 A11 1.86882 -0.00001 0.00013 0.00051 0.00063 1.86946 A12 1.92629 0.00008 -0.00012 0.00019 0.00007 1.92636 A13 1.87981 -0.00001 -0.00052 -0.00128 -0.00180 1.87801 A14 1.98424 -0.00015 0.00082 0.00127 0.00209 1.98633 A15 1.93761 0.00002 -0.00041 -0.00140 -0.00181 1.93580 A16 2.10604 0.00088 -0.00060 0.00023 -0.00037 2.10567 A17 2.11858 -0.00051 0.00147 0.00011 0.00158 2.12016 A18 2.05826 -0.00037 -0.00089 -0.00040 -0.00128 2.05698 A19 2.11572 -0.00010 0.00047 0.00107 0.00153 2.11725 A20 2.11549 -0.00001 -0.00046 0.00121 0.00075 2.11624 A21 2.05193 0.00011 -0.00003 -0.00227 -0.00230 2.04963 D1 0.03497 -0.00021 -0.00046 0.00123 0.00077 0.03574 D2 -3.13399 -0.00006 -0.00072 -0.00137 -0.00209 -3.13608 D3 -3.10997 -0.00019 0.00179 0.00055 0.00233 -3.10764 D4 0.00426 -0.00005 0.00153 -0.00206 -0.00052 0.00373 D5 0.01581 0.00005 0.00107 0.00009 0.00117 0.01698 D6 -3.13586 -0.00006 -0.00186 0.00074 -0.00112 -3.13699 D7 -3.12243 0.00004 -0.00118 0.00078 -0.00040 -3.12283 D8 0.00909 -0.00008 -0.00412 0.00143 -0.00269 0.00639 D9 1.51117 0.00005 0.00438 0.07901 0.08339 1.59456 D10 -1.60398 -0.00010 0.00458 0.08152 0.08610 -1.51788 D11 -2.70360 0.00021 0.00594 0.07772 0.08366 -2.61994 D12 0.46444 0.00007 0.00614 0.08022 0.08637 0.55081 D13 -0.61604 0.00004 0.00610 0.07939 0.08548 -0.53056 D14 2.55199 -0.00010 0.00630 0.08189 0.08819 2.64018 D15 -2.50614 -0.00002 0.02958 0.05294 0.08252 -2.42362 D16 0.64518 0.00009 0.03242 0.05229 0.08470 0.72988 D17 -0.41506 0.00002 0.03016 0.05489 0.08505 -0.33002 D18 2.73626 0.00013 0.03300 0.05424 0.08723 2.82349 D19 1.70767 -0.00008 0.02976 0.05307 0.08283 1.79049 D20 -1.42420 0.00003 0.03260 0.05242 0.08502 -1.33918 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.166018 0.001800 NO RMS Displacement 0.053759 0.001200 NO Predicted change in Energy=-1.314802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.493573 -4.376851 0.442537 2 1 0 1.015490 -3.599924 0.857568 3 6 0 2.498416 -5.714624 0.917015 4 1 0 2.469837 -6.046023 1.966002 5 1 0 3.050733 -6.480617 0.352694 6 1 0 3.099497 -4.798310 0.870573 7 6 0 -1.339881 -2.759603 0.133278 8 1 0 -2.390010 -2.821753 0.456504 9 1 0 -0.825690 -2.112594 0.854006 10 1 0 -1.330553 -2.246470 -0.840452 11 6 0 1.124582 -5.555750 0.370721 12 6 0 -0.751130 -4.120688 0.021719 13 1 0 0.647191 -6.426799 -0.057975 14 1 0 -1.363891 -4.894279 -0.423444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023848 0.000000 3 C 2.456453 2.583517 0.000000 4 H 3.002116 3.054038 1.100461 0.000000 5 H 3.312547 3.563075 1.100117 1.768919 0.000000 6 H 2.674263 2.404035 1.096854 1.775732 1.760890 7 C 2.464282 2.603557 4.907027 5.354753 5.759477 8 H 3.276213 3.516224 5.698902 6.024334 6.557419 9 H 2.652663 2.366877 4.901864 5.250609 5.861535 10 H 3.084156 3.196721 5.456903 6.062652 6.208644 11 C 1.339079 2.018459 1.486976 2.143594 2.136764 12 C 1.338653 2.022569 3.728504 4.226320 4.486978 13 H 2.115750 2.994176 2.210166 2.750184 2.438967 14 H 2.113723 2.996298 4.169798 4.661913 4.754762 6 7 8 9 10 6 H 0.000000 7 C 4.940446 0.000000 8 H 5.849181 1.100503 0.000000 9 H 4.756094 1.096569 1.762956 0.000000 10 H 5.391181 1.100702 1.770733 1.773132 0.000000 11 C 2.173443 3.734755 4.453589 3.986533 4.294877 12 C 4.000882 1.487153 2.135930 2.175018 2.142840 13 H 3.086744 4.175327 4.741902 4.649027 4.690298 14 H 4.648174 2.206209 2.474387 3.107943 2.680653 11 12 13 14 11 C 0.000000 12 C 2.387363 0.000000 13 H 1.081855 2.698111 0.000000 14 H 2.694577 1.082630 2.554728 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002216 -0.127920 0.005649 2 1 0 0.008498 -1.151724 0.012658 3 6 0 2.451713 -0.312172 -0.007758 4 1 0 2.794506 -0.476324 -1.040503 5 1 0 3.256062 0.224841 0.516548 6 1 0 2.363168 -1.292350 0.476492 7 6 0 -2.455306 -0.310269 0.001267 8 1 0 -3.188770 0.131968 -0.689792 9 1 0 -2.328581 -1.356845 -0.300533 10 1 0 -2.910697 -0.305625 1.003336 11 6 0 1.194518 0.481530 0.016641 12 6 0 -1.192670 0.475356 -0.011660 13 1 0 1.277594 1.560190 0.015482 14 1 0 -1.276821 1.554639 -0.024172 --------------------------------------------------------------------- Rotational constants (GHZ): 23.6516253 2.1637260 2.0331097 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 114.4017301896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000934 0.000029 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224644970853E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000040487 0.000291739 -0.000191798 2 1 -0.000294900 0.000679678 0.000199851 3 6 0.000500958 -0.000815479 -0.000009075 4 1 0.000219749 -0.000001969 0.000039858 5 1 -0.000052902 0.000010252 -0.000060462 6 1 -0.000187881 0.000075448 -0.000024773 7 6 -0.000127072 -0.000056340 -0.000023068 8 1 0.000021628 0.000038477 -0.000012898 9 1 0.000118560 -0.000073223 -0.000099427 10 1 0.000025986 -0.000020368 0.000091851 11 6 -0.000449123 0.000042234 0.000201831 12 6 0.000097375 -0.000410372 -0.000031560 13 1 -0.000031188 0.000216253 -0.000020344 14 1 0.000199296 0.000023671 -0.000059988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815479 RMS 0.000234137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001275030 RMS 0.000354240 Search for a local minimum. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.23D-05 DEPred=-1.31D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.8185D+00 8.8431D-01 Trust test= 1.69D+00 RLast= 2.95D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00015 0.00949 0.01452 0.01957 Eigenvalues --- 0.02845 0.04681 0.04738 0.04758 0.04915 Eigenvalues --- 0.05435 0.07597 0.10899 0.11596 0.12084 Eigenvalues --- 0.12454 0.12912 0.13127 0.14681 0.17088 Eigenvalues --- 0.18182 0.22563 0.27204 0.27570 0.27676 Eigenvalues --- 0.27729 0.28129 0.29439 0.30048 0.30852 Eigenvalues --- 0.40033 0.40761 0.42231 0.72283 0.85382 Eigenvalues --- 0.99333 Eigenvalue 1 is 1.05D-05 Eigenvector: D14 D10 D12 D13 D9 1 0.41277 0.40872 0.40079 0.39259 0.38853 D11 D17 D19 D15 D18 1 0.38061 0.09578 0.09304 0.09269 0.08985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.47816656D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.95305 -3.42543 -0.55024 1.02262 Iteration 1 RMS(Cart)= 0.12341633 RMS(Int)= 0.01968110 Iteration 2 RMS(Cart)= 0.02348951 RMS(Int)= 0.00043782 Iteration 3 RMS(Cart)= 0.00047904 RMS(Int)= 0.00001804 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93479 0.00045 0.00147 -0.00050 0.00097 1.93576 R2 2.53049 0.00041 -0.00031 0.00017 -0.00014 2.53036 R3 2.52969 -0.00037 -0.00091 -0.00059 -0.00150 2.52818 R4 2.07957 0.00003 -0.00025 0.00078 0.00053 2.08010 R5 2.07892 0.00000 0.00012 0.00051 0.00063 2.07955 R6 2.07275 -0.00004 -0.00023 -0.00045 -0.00068 2.07207 R7 2.80998 0.00050 0.00103 -0.00157 -0.00054 2.80944 R8 2.07965 -0.00003 0.00047 0.00023 0.00070 2.08035 R9 2.07221 -0.00005 -0.00068 0.00000 -0.00068 2.07154 R10 2.08002 -0.00009 0.00032 0.00014 0.00045 2.08048 R11 2.81031 -0.00012 -0.00140 0.00061 -0.00079 2.80953 R12 2.04441 -0.00015 0.00417 -0.00099 0.00318 2.04759 R13 2.04588 -0.00011 -0.00002 -0.00012 -0.00014 2.04574 A1 2.03710 0.00119 0.00400 -0.00201 0.00200 2.03910 A2 2.04452 0.00001 -0.00146 0.00200 0.00054 2.04506 A3 2.20156 -0.00120 -0.00254 0.00000 -0.00254 2.19903 A4 1.86746 -0.00006 0.00160 0.00100 0.00260 1.87006 A5 1.88196 -0.00004 -0.00272 -0.00263 -0.00537 1.87659 A6 1.93733 0.00041 0.00167 -0.00377 -0.00210 1.93523 A7 1.85963 0.00015 0.00203 0.00089 0.00294 1.86257 A8 1.92814 -0.00011 -0.00063 -0.00008 -0.00069 1.92745 A9 1.98394 -0.00034 -0.00180 0.00455 0.00275 1.98670 A10 1.86265 0.00008 0.00245 0.00152 0.00395 1.86659 A11 1.86946 -0.00001 0.00155 0.00031 0.00186 1.87132 A12 1.92636 0.00011 0.00085 0.00062 0.00146 1.92781 A13 1.87801 0.00000 -0.00401 -0.00174 -0.00576 1.87225 A14 1.98633 -0.00019 0.00350 0.00049 0.00398 1.99031 A15 1.93580 0.00002 -0.00426 -0.00115 -0.00541 1.93039 A16 2.10567 0.00128 0.00340 0.00232 0.00577 2.11144 A17 2.12016 -0.00079 -0.00034 -0.00019 -0.00048 2.11968 A18 2.05698 -0.00048 -0.00304 -0.00220 -0.00520 2.05178 A19 2.11725 -0.00010 0.00259 0.00031 0.00290 2.12015 A20 2.11624 -0.00008 -0.00082 0.00136 0.00053 2.11677 A21 2.04963 0.00018 -0.00185 -0.00161 -0.00347 2.04616 D1 0.03574 -0.00022 -0.01458 0.00615 -0.00847 0.02727 D2 -3.13608 -0.00002 -0.00779 0.00327 -0.00450 -3.14058 D3 -3.10764 -0.00024 -0.01178 0.00354 -0.00826 -3.11590 D4 0.00373 -0.00005 -0.00499 0.00066 -0.00430 -0.00056 D5 0.01698 0.00001 0.00093 -0.00301 -0.00209 0.01489 D6 -3.13699 -0.00005 -0.00835 0.00296 -0.00540 3.14080 D7 -3.12283 0.00003 -0.00192 -0.00039 -0.00229 -3.12512 D8 0.00639 -0.00003 -0.01120 0.00558 -0.00561 0.00078 D9 1.59456 0.00008 0.08079 0.11647 0.19724 1.79180 D10 -1.51788 -0.00010 0.07411 0.11922 0.19335 -1.32453 D11 -2.61994 0.00020 0.08345 0.11528 0.19871 -2.42123 D12 0.55081 0.00002 0.07676 0.11802 0.19482 0.74562 D13 -0.53056 0.00007 0.08444 0.11946 0.20387 -0.32669 D14 2.64018 -0.00011 0.07776 0.12221 0.19998 2.84016 D15 -2.42362 0.00000 0.17282 0.06841 0.24123 -2.18240 D16 0.72988 0.00006 0.18176 0.06264 0.24439 0.97427 D17 -0.33002 0.00006 0.17898 0.07115 0.25013 -0.07988 D18 2.82349 0.00011 0.18792 0.06537 0.25330 3.07679 D19 1.79049 -0.00007 0.17304 0.06835 0.24140 2.03189 D20 -1.33918 -0.00001 0.18198 0.06258 0.24456 -1.09462 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.411472 0.001800 NO RMS Displacement 0.138816 0.001200 NO Predicted change in Energy=-2.545478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.494605 -4.372522 0.448225 2 1 0 1.011428 -3.597118 0.873616 3 6 0 2.489832 -5.725017 0.940353 4 1 0 2.456580 -6.243499 1.910766 5 1 0 3.105071 -6.338959 0.265414 6 1 0 3.029165 -4.781870 1.088315 7 6 0 -1.334239 -2.754146 0.111269 8 1 0 -2.296764 -2.793859 0.644087 9 1 0 -0.704072 -2.031952 0.643248 10 1 0 -1.532517 -2.340176 -0.889423 11 6 0 1.121871 -5.553768 0.383926 12 6 0 -0.741593 -4.113663 0.007011 13 1 0 0.645366 -6.423908 -0.051790 14 1 0 -1.346572 -4.883827 -0.454272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024361 0.000000 3 C 2.460155 2.591927 0.000000 4 H 3.080410 3.188647 1.100740 0.000000 5 H 3.273351 3.502991 1.100448 1.771112 0.000000 6 H 2.645992 2.349679 1.096493 1.772184 1.762797 7 C 2.465229 2.606517 4.912940 5.457479 5.708075 8 H 3.212831 3.412044 5.620584 6.008225 6.472322 9 H 2.636879 2.333614 4.891628 5.416036 5.762173 10 H 3.166853 3.340639 5.566374 6.244187 6.231463 11 C 1.339007 2.020018 1.486692 2.142059 2.136270 12 C 1.337858 2.022599 3.729570 4.288215 4.451464 13 H 2.116821 2.996852 2.207907 2.676690 2.481528 14 H 2.113260 2.996510 4.167803 4.680393 4.738405 6 7 8 9 10 6 H 0.000000 7 C 4.909743 0.000000 8 H 5.702197 1.100875 0.000000 9 H 4.658025 1.096210 1.765551 0.000000 10 H 5.539157 1.100940 1.772443 1.769295 0.000000 11 C 2.174800 3.734261 4.401346 3.975488 4.358252 12 C 3.979237 1.486737 2.136892 2.177092 2.138787 13 H 3.111048 4.172838 4.724154 4.646864 4.703368 14 H 4.640802 2.203526 2.545039 3.122586 2.587294 11 12 13 14 11 C 0.000000 12 C 2.385050 0.000000 13 H 1.083536 2.695244 0.000000 14 H 2.691582 1.082559 2.549836 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001355 -0.132499 0.003358 2 1 0 0.006234 -1.156839 0.007724 3 6 0 2.455220 -0.308090 -0.005611 4 1 0 2.905196 -0.303968 -1.010168 5 1 0 3.192567 0.132971 0.681973 6 1 0 2.329783 -1.354907 0.295613 7 6 0 -2.457715 -0.306634 0.001397 8 1 0 -3.094112 -0.018866 -0.849552 9 1 0 -2.314560 -1.391765 -0.059223 10 1 0 -3.029879 -0.103200 0.919718 11 6 0 1.193247 0.477616 0.012951 12 6 0 -1.191691 0.472756 -0.009664 13 1 0 1.275315 1.558036 0.010173 14 1 0 -1.274398 1.552141 -0.014208 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7977232 2.1602356 2.0309612 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 114.3923418792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003547 0.002467 0.000005 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224008752458E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000756075 -0.000158468 0.000160514 2 1 -0.000300898 0.000364451 0.000076747 3 6 0.000524477 -0.000510145 -0.000135016 4 1 0.000038376 -0.000021378 -0.000073959 5 1 0.000004950 -0.000020488 0.000031181 6 1 -0.000075892 0.000076406 0.000003701 7 6 -0.000400952 0.000120936 0.000166175 8 1 -0.000002881 0.000070118 -0.000092116 9 1 0.000181626 -0.000116307 -0.000060901 10 1 0.000014940 0.000028451 0.000155574 11 6 -0.000696202 -0.000450662 0.000247484 12 6 -0.000243222 0.000049083 -0.000812854 13 1 0.000226396 0.000789774 0.000189201 14 1 -0.000026794 -0.000221769 0.000144270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812854 RMS 0.000307466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955112 RMS 0.000282262 Search for a local minimum. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -6.36D-05 DEPred=-2.55D-05 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-01 DXNew= 2.8185D+00 2.3209D+00 Trust test= 2.50D+00 RLast= 7.74D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00021 0.00922 0.01424 0.01975 Eigenvalues --- 0.02611 0.04660 0.04742 0.04759 0.04910 Eigenvalues --- 0.05360 0.07593 0.10879 0.11588 0.12083 Eigenvalues --- 0.12138 0.12802 0.13124 0.13991 0.17166 Eigenvalues --- 0.17948 0.21171 0.25493 0.27554 0.27678 Eigenvalues --- 0.27725 0.28123 0.29507 0.29785 0.30503 Eigenvalues --- 0.34985 0.40269 0.41328 0.45005 0.88133 Eigenvalues --- 0.94482 Eigenvalue 1 is 9.11D-06 Eigenvector: D14 D10 D12 D13 D9 1 0.40760 0.40315 0.39567 0.38997 0.38553 D11 D17 D19 D15 D18 1 0.37804 0.11288 0.10920 0.10897 0.10687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.18706390D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19459 -1.02745 0.36409 0.16652 0.30225 Iteration 1 RMS(Cart)= 0.01572229 RMS(Int)= 0.00014366 Iteration 2 RMS(Cart)= 0.00017413 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93576 0.00016 0.00031 -0.00039 -0.00008 1.93568 R2 2.53036 0.00012 0.00027 -0.00020 0.00007 2.53043 R3 2.52818 0.00059 0.00168 0.00024 0.00192 2.53010 R4 2.08010 -0.00006 -0.00075 0.00062 -0.00014 2.07996 R5 2.07955 0.00000 -0.00062 0.00028 -0.00035 2.07920 R6 2.07207 0.00003 0.00043 -0.00067 -0.00024 2.07183 R7 2.80944 0.00044 0.00065 -0.00002 0.00063 2.81007 R8 2.08035 -0.00004 -0.00064 -0.00005 -0.00069 2.07966 R9 2.07154 0.00000 0.00006 0.00030 0.00036 2.07190 R10 2.08048 -0.00013 -0.00048 -0.00026 -0.00075 2.07973 R11 2.80953 0.00019 0.00036 0.00016 0.00051 2.81004 R12 2.04759 -0.00081 -0.00252 -0.00038 -0.00290 2.04469 R13 2.04574 0.00011 -0.00027 -0.00006 -0.00033 2.04541 A1 2.03910 0.00076 0.00483 -0.00115 0.00367 2.04277 A2 2.04506 -0.00010 -0.00153 0.00012 -0.00141 2.04365 A3 2.19903 -0.00067 -0.00331 0.00104 -0.00227 2.19676 A4 1.87006 -0.00006 -0.00131 0.00070 -0.00060 1.86945 A5 1.87659 0.00004 0.00235 -0.00121 0.00113 1.87772 A6 1.93523 0.00006 0.00278 -0.00566 -0.00288 1.93234 A7 1.86257 0.00006 0.00031 0.00008 0.00041 1.86297 A8 1.92745 0.00005 -0.00008 0.00081 0.00074 1.92819 A9 1.98670 -0.00015 -0.00400 0.00523 0.00123 1.98793 A10 1.86659 0.00012 0.00006 0.00172 0.00179 1.86839 A11 1.87132 -0.00010 -0.00035 -0.00071 -0.00107 1.87026 A12 1.92781 0.00018 0.00054 0.00141 0.00196 1.92977 A13 1.87225 0.00001 0.00115 -0.00133 -0.00019 1.87206 A14 1.99031 -0.00034 -0.00242 -0.00194 -0.00436 1.98595 A15 1.93039 0.00013 0.00109 0.00086 0.00194 1.93233 A16 2.11144 0.00096 0.00351 0.00030 0.00381 2.11525 A17 2.11968 -0.00069 -0.00410 0.00063 -0.00347 2.11622 A18 2.05178 -0.00026 0.00077 -0.00099 -0.00022 2.05156 A19 2.12015 -0.00015 -0.00171 -0.00043 -0.00215 2.11800 A20 2.11677 -0.00007 -0.00151 0.00015 -0.00137 2.11540 A21 2.04616 0.00023 0.00323 0.00037 0.00360 2.04976 D1 0.02727 -0.00018 -0.00883 0.00250 -0.00634 0.02093 D2 -3.14058 0.00000 0.00054 -0.00027 0.00028 -3.14030 D3 -3.11590 -0.00017 -0.01187 0.00174 -0.01013 -3.12603 D4 -0.00056 0.00001 -0.00250 -0.00103 -0.00351 -0.00407 D5 0.01489 -0.00010 -0.00288 -0.00617 -0.00905 0.00584 D6 3.14080 0.00007 -0.00127 0.00042 -0.00085 3.13995 D7 -3.12512 -0.00011 0.00014 -0.00541 -0.00526 -3.13039 D8 0.00078 0.00005 0.00176 0.00118 0.00294 0.00373 D9 1.79180 0.00010 -0.09942 0.12918 0.02976 1.82156 D10 -1.32453 -0.00007 -0.10842 0.13183 0.02343 -1.30110 D11 -2.42123 0.00010 -0.09933 0.12699 0.02766 -2.39357 D12 0.74562 -0.00007 -0.10833 0.12964 0.02133 0.76695 D13 -0.32669 0.00011 -0.10168 0.13126 0.02957 -0.29712 D14 2.84016 -0.00006 -0.11068 0.13391 0.02323 2.86340 D15 -2.18240 0.00009 -0.06392 0.03927 -0.02464 -2.20703 D16 0.97427 -0.00006 -0.06545 0.03294 -0.03251 0.94177 D17 -0.07988 0.00013 -0.06509 0.04119 -0.02390 -0.10379 D18 3.07679 -0.00002 -0.06662 0.03486 -0.03177 3.04502 D19 2.03189 0.00001 -0.06451 0.03873 -0.02578 2.00611 D20 -1.09462 -0.00014 -0.06604 0.03239 -0.03365 -1.12827 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.046605 0.001800 NO RMS Displacement 0.015717 0.001200 NO Predicted change in Energy=-9.324272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.494468 -4.370087 0.450468 2 1 0 1.012223 -3.589323 0.864675 3 6 0 2.492728 -5.725468 0.937159 4 1 0 2.467421 -6.259590 1.899210 5 1 0 3.105636 -6.326709 0.249092 6 1 0 3.029013 -4.782476 1.095838 7 6 0 -1.335185 -2.754294 0.108257 8 1 0 -2.309006 -2.793035 0.619424 9 1 0 -0.711457 -2.039961 0.658522 10 1 0 -1.510464 -2.331497 -0.892603 11 6 0 1.118875 -5.553326 0.394809 12 6 0 -0.743191 -4.114712 0.008248 13 1 0 0.635933 -6.423432 -0.029937 14 1 0 -1.348832 -4.890375 -0.442418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024319 0.000000 3 C 2.463122 2.600051 0.000000 4 H 3.092187 3.212194 1.100667 0.000000 5 H 3.269116 3.500657 1.100265 1.770512 0.000000 6 H 2.647732 2.354675 1.096365 1.772755 1.762812 7 C 2.464859 2.603799 4.916083 5.473064 5.701129 8 H 3.221041 3.424148 5.635315 6.038966 6.476291 9 H 2.631925 2.326821 4.891564 5.426771 5.754480 10 H 3.159026 3.321762 5.558112 6.248816 6.210762 11 C 1.339044 2.022241 1.487026 2.140235 2.136954 12 C 1.338871 2.022617 3.732102 4.299334 4.445718 13 H 2.113534 2.995680 2.206834 2.665108 2.487296 14 H 2.113220 2.995965 4.166316 4.682068 4.731123 6 7 8 9 10 6 H 0.000000 7 C 4.912745 0.000000 8 H 5.716581 1.100509 0.000000 9 H 4.658728 1.096403 1.766583 0.000000 10 H 5.528838 1.100546 1.771134 1.769009 0.000000 11 C 2.175840 3.733512 4.406817 3.970315 4.353280 12 C 3.982247 1.487009 2.138257 2.174501 2.140116 13 H 3.112385 4.167371 4.719547 4.637268 4.700547 14 H 4.641487 2.205963 2.539346 3.121406 2.603200 11 12 13 14 11 C 0.000000 12 C 2.384603 0.000000 13 H 1.082001 2.689541 0.000000 14 H 2.688872 1.082383 2.541593 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000438 -0.134804 0.001386 2 1 0 0.001414 -1.159114 0.005629 3 6 0 2.457582 -0.306228 -0.003633 4 1 0 2.922043 -0.279030 -1.001132 5 1 0 3.182856 0.124110 0.703029 6 1 0 2.332088 -1.359216 0.274724 7 6 0 -2.458499 -0.305550 0.000615 8 1 0 -3.107840 0.005445 -0.831707 9 1 0 -2.312009 -1.388076 -0.093081 10 1 0 -3.018436 -0.131175 0.931885 11 6 0 1.192465 0.475158 0.008999 12 6 0 -1.192095 0.473796 -0.005443 13 1 0 1.270824 1.554315 0.006402 14 1 0 -1.270724 1.553314 -0.008673 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8501700 2.1583944 2.0296222 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 114.3841086036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004627 0.000009 -0.000098 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223856299874E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000132412 0.000125093 -0.000371707 2 1 -0.000093535 0.000037332 0.000158836 3 6 -0.000010042 -0.000379265 -0.000019359 4 1 0.000186002 0.000035070 0.000076297 5 1 0.000003325 -0.000033748 -0.000101492 6 1 -0.000173230 0.000079472 0.000040696 7 6 0.000086935 -0.000069164 0.000054326 8 1 0.000015301 -0.000038267 0.000042425 9 1 -0.000074964 0.000087663 0.000014368 10 1 0.000003580 -0.000029801 -0.000069070 11 6 -0.000166897 0.000400957 0.000266314 12 6 0.000220382 -0.000089800 -0.000009966 13 1 -0.000012054 -0.000117871 -0.000088731 14 1 -0.000117215 -0.000007670 0.000007063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400957 RMS 0.000140757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340482 RMS 0.000114381 Search for a local minimum. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.52D-05 DEPred=-9.32D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 3.9033D+00 2.9253D-01 Trust test= 1.64D+00 RLast= 9.75D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00021 0.00934 0.01338 0.01976 Eigenvalues --- 0.02197 0.04657 0.04738 0.04757 0.04935 Eigenvalues --- 0.05338 0.07702 0.10876 0.11600 0.12034 Eigenvalues --- 0.12437 0.12745 0.13180 0.13785 0.17314 Eigenvalues --- 0.18498 0.20351 0.24527 0.27557 0.27681 Eigenvalues --- 0.27731 0.28127 0.29351 0.29777 0.30589 Eigenvalues --- 0.33341 0.40319 0.41322 0.44105 0.86114 Eigenvalues --- 0.93610 Eigenvalue 1 is 8.88D-06 Eigenvector: D14 D10 D12 D13 D9 1 -0.40933 -0.40496 -0.39697 -0.39374 -0.38938 D11 D17 D15 D19 D18 1 -0.38138 -0.10420 -0.10015 -0.10005 -0.09595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.88600835D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69394 0.77185 -1.42002 0.75554 0.19870 Iteration 1 RMS(Cart)= 0.06400268 RMS(Int)= 0.00319657 Iteration 2 RMS(Cart)= 0.00332501 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93568 0.00005 0.00030 -0.00029 0.00001 1.93569 R2 2.53043 -0.00007 0.00014 -0.00040 -0.00027 2.53016 R3 2.53010 -0.00016 -0.00001 0.00053 0.00051 2.53061 R4 2.07996 0.00005 -0.00015 0.00062 0.00047 2.08043 R5 2.07920 0.00008 -0.00005 0.00028 0.00023 2.07943 R6 2.07183 -0.00001 0.00011 -0.00076 -0.00064 2.07118 R7 2.81007 0.00004 -0.00018 0.00025 0.00008 2.81015 R8 2.07966 0.00001 0.00002 -0.00003 -0.00001 2.07965 R9 2.07190 0.00002 -0.00021 0.00008 -0.00013 2.07177 R10 2.07973 0.00005 0.00006 -0.00007 -0.00001 2.07972 R11 2.81004 -0.00005 -0.00001 0.00012 0.00012 2.81016 R12 2.04469 0.00013 -0.00012 -0.00054 -0.00066 2.04402 R13 2.04541 0.00007 -0.00010 0.00029 0.00019 2.04559 A1 2.04277 0.00021 0.00168 -0.00090 0.00078 2.04355 A2 2.04365 0.00008 -0.00001 -0.00055 -0.00056 2.04309 A3 2.19676 -0.00029 -0.00167 0.00145 -0.00022 2.19653 A4 1.86945 -0.00004 0.00010 0.00101 0.00111 1.87056 A5 1.87772 -0.00007 -0.00045 -0.00143 -0.00188 1.87584 A6 1.93234 0.00034 0.00140 -0.00604 -0.00464 1.92770 A7 1.86297 0.00014 0.00075 0.00026 0.00101 1.86398 A8 1.92819 -0.00007 -0.00041 0.00084 0.00043 1.92862 A9 1.98793 -0.00030 -0.00135 0.00534 0.00399 1.99192 A10 1.86839 -0.00005 0.00049 0.00101 0.00150 1.86989 A11 1.87026 0.00006 0.00053 -0.00013 0.00040 1.87066 A12 1.92977 -0.00009 0.00009 0.00050 0.00059 1.93036 A13 1.87206 -0.00002 -0.00067 -0.00100 -0.00168 1.87038 A14 1.98595 0.00019 0.00079 -0.00020 0.00059 1.98654 A15 1.93233 -0.00009 -0.00120 -0.00018 -0.00138 1.93094 A16 2.11525 0.00025 0.00232 0.00037 0.00268 2.11793 A17 2.11622 -0.00009 -0.00140 0.00087 -0.00055 2.11567 A18 2.05156 -0.00016 -0.00083 -0.00128 -0.00212 2.04944 A19 2.11800 0.00011 0.00029 0.00022 0.00051 2.11851 A20 2.11540 0.00003 -0.00011 0.00016 0.00006 2.11546 A21 2.04976 -0.00014 -0.00020 -0.00034 -0.00054 2.04922 D1 0.02093 -0.00012 -0.00368 0.00337 -0.00031 0.02062 D2 -3.14030 -0.00004 -0.00009 0.00068 0.00059 -3.13971 D3 -3.12603 -0.00002 -0.00466 0.00334 -0.00133 -3.12736 D4 -0.00407 0.00007 -0.00108 0.00064 -0.00043 -0.00451 D5 0.00584 0.00004 0.00023 -0.00355 -0.00333 0.00251 D6 3.13995 0.00008 -0.00098 0.00269 0.00171 -3.14153 D7 -3.13039 -0.00006 0.00121 -0.00352 -0.00231 -3.13270 D8 0.00373 -0.00003 0.00000 0.00272 0.00273 0.00645 D9 1.82156 0.00000 -0.00855 0.13819 0.12965 1.95121 D10 -1.30110 -0.00008 -0.01200 0.14077 0.12877 -1.17233 D11 -2.39357 0.00013 -0.00780 0.13617 0.12837 -2.26520 D12 0.76695 0.00005 -0.01125 0.13874 0.12749 0.89444 D13 -0.29712 0.00006 -0.00804 0.14079 0.13275 -0.16437 D14 2.86340 -0.00003 -0.01149 0.14336 0.13188 2.99527 D15 -2.20703 0.00001 0.02837 0.03770 0.06607 -2.14097 D16 0.94177 -0.00003 0.02952 0.03169 0.06121 1.00298 D17 -0.10379 0.00001 0.02963 0.03924 0.06886 -0.03493 D18 3.04502 -0.00003 0.03079 0.03322 0.06400 3.10902 D19 2.00611 0.00006 0.02840 0.03767 0.06607 2.07218 D20 -1.12827 0.00002 0.02956 0.03165 0.06121 -1.06706 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.223188 0.001800 NO RMS Displacement 0.064031 0.001200 NO Predicted change in Energy=-1.746831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.495540 -4.368129 0.449853 2 1 0 1.017350 -3.583512 0.851515 3 6 0 2.490783 -5.728271 0.944516 4 1 0 2.475049 -6.364024 1.843173 5 1 0 3.133443 -6.227994 0.204166 6 1 0 2.988603 -4.789734 1.213944 7 6 0 -1.331389 -2.750936 0.095333 8 1 0 -2.270954 -2.770688 0.667992 9 1 0 -0.675645 -2.015329 0.575784 10 1 0 -1.570199 -2.366832 -0.907973 11 6 0 1.115199 -5.554237 0.407071 12 6 0 -0.742886 -4.113830 0.008337 13 1 0 0.627079 -6.427247 -0.004707 14 1 0 -1.353813 -4.893519 -0.428261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024325 0.000000 3 C 2.464888 2.603776 0.000000 4 H 3.137418 3.292343 1.100915 0.000000 5 H 3.236973 3.448217 1.100387 1.771533 0.000000 6 H 2.641392 2.339266 1.096024 1.771456 1.763299 7 C 2.465495 2.604144 4.918804 5.531575 5.660079 8 H 3.202013 3.392241 5.612299 6.067755 6.432387 9 H 2.631197 2.324103 4.893687 5.517635 5.691555 10 H 3.180591 3.357308 5.587716 6.317467 6.186249 11 C 1.338903 2.022588 1.487067 2.137133 2.137388 12 C 1.339142 2.022527 3.733559 4.334178 4.419724 13 H 2.112793 2.995373 2.205218 2.614125 2.522933 14 H 2.113581 2.996057 4.166803 4.688494 4.724008 6 7 8 9 10 6 H 0.000000 7 C 4.906151 0.000000 8 H 5.660172 1.100505 0.000000 9 H 4.640182 1.096336 1.767507 0.000000 10 H 5.581726 1.100540 1.771390 1.767857 0.000000 11 C 2.178337 3.733827 4.391156 3.969818 4.370384 12 C 3.979239 1.487072 2.138730 2.174908 2.139176 13 H 3.121435 4.166637 4.713972 4.636710 4.704348 14 H 4.643725 2.205746 2.559166 3.122819 2.580910 11 12 13 14 11 C 0.000000 12 C 2.384584 0.000000 13 H 1.081651 2.688656 0.000000 14 H 2.688930 1.082481 2.540797 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000110 -0.136049 0.001669 2 1 0 -0.000080 -1.160363 0.006532 3 6 0 2.459190 -0.305067 -0.003737 4 1 0 2.986217 -0.167097 -0.960409 5 1 0 3.133867 0.044298 0.792258 6 1 0 2.324468 -1.382498 0.145460 7 6 0 -2.459612 -0.304661 -0.000025 8 1 0 -3.079519 -0.039465 -0.869794 9 1 0 -2.312490 -1.390738 -0.027293 10 1 0 -3.050190 -0.079415 0.900903 11 6 0 1.192235 0.473420 0.008457 12 6 0 -1.192317 0.473368 -0.003979 13 1 0 1.270366 1.552242 0.005708 14 1 0 -1.270386 1.553017 -0.009347 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8971150 2.1564445 2.0282216 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 114.3740353200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005183 0.001071 -0.000031 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223725536059E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000066862 0.000322378 -0.000531133 2 1 -0.000028739 -0.000028663 0.000181420 3 6 -0.000105618 -0.000548301 -0.000137513 4 1 0.000330842 0.000121102 0.000082702 5 1 0.000026822 -0.000101152 -0.000110677 6 1 -0.000348832 0.000173284 0.000077954 7 6 0.000158081 -0.000144420 0.000005331 8 1 -0.000003327 -0.000024460 0.000040388 9 1 -0.000053279 0.000069949 0.000038663 10 1 -0.000017391 -0.000015944 -0.000064931 11 6 -0.000117096 0.000670630 0.000551388 12 6 0.000367261 -0.000176182 0.000141279 13 1 -0.000096499 -0.000352252 -0.000261533 14 1 -0.000045362 0.000034031 -0.000013339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670630 RMS 0.000233421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631169 RMS 0.000173853 Search for a local minimum. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.31D-05 DEPred=-1.75D-05 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 3.9033D+00 1.0661D+00 Trust test= 7.49D-01 RLast= 3.55D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00024 0.00398 0.01088 0.01713 Eigenvalues --- 0.01990 0.04617 0.04734 0.04770 0.04946 Eigenvalues --- 0.05279 0.07677 0.10275 0.10960 0.11599 Eigenvalues --- 0.12122 0.12602 0.13183 0.13808 0.16804 Eigenvalues --- 0.19116 0.20773 0.24263 0.27554 0.27687 Eigenvalues --- 0.27776 0.28077 0.29333 0.29840 0.30734 Eigenvalues --- 0.32934 0.40362 0.41707 0.45095 0.86849 Eigenvalues --- 0.94944 Eigenvalue 1 is 6.46D-05 Eigenvector: D17 D15 D19 D18 D16 1 -0.33996 -0.32432 -0.32288 -0.31264 -0.29700 D20 D13 D11 D9 D14 1 -0.29556 -0.28626 -0.27399 -0.27080 -0.24115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.34592684D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82194 0.32180 0.46771 -1.19167 0.58022 Iteration 1 RMS(Cart)= 0.05498918 RMS(Int)= 0.00220721 Iteration 2 RMS(Cart)= 0.00229434 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93569 0.00003 0.00045 -0.00024 0.00021 1.93590 R2 2.53016 -0.00012 0.00007 -0.00016 -0.00009 2.53007 R3 2.53061 -0.00047 -0.00013 -0.00005 -0.00018 2.53043 R4 2.08043 -0.00001 0.00000 -0.00027 -0.00028 2.08015 R5 2.07943 0.00014 0.00010 0.00024 0.00034 2.07978 R6 2.07118 0.00001 -0.00012 0.00031 0.00019 2.07137 R7 2.81015 -0.00008 -0.00018 0.00019 0.00001 2.81016 R8 2.07965 0.00002 0.00009 0.00004 0.00013 2.07979 R9 2.07177 0.00003 -0.00021 0.00014 -0.00007 2.07171 R10 2.07972 0.00006 -0.00001 0.00003 0.00002 2.07974 R11 2.81016 -0.00014 -0.00012 -0.00006 -0.00018 2.80998 R12 2.04402 0.00043 0.00049 -0.00017 0.00032 2.04434 R13 2.04559 0.00001 -0.00021 0.00017 -0.00004 2.04555 A1 2.04355 0.00011 0.00230 -0.00069 0.00161 2.04516 A2 2.04309 0.00016 -0.00002 0.00009 0.00008 2.04317 A3 2.19653 -0.00026 -0.00229 0.00060 -0.00168 2.19485 A4 1.87056 -0.00012 0.00066 -0.00034 0.00031 1.87088 A5 1.87584 -0.00011 -0.00172 -0.00155 -0.00328 1.87256 A6 1.92770 0.00060 0.00010 0.00072 0.00082 1.92852 A7 1.86398 0.00028 0.00149 0.00192 0.00341 1.86739 A8 1.92862 -0.00001 -0.00034 0.00091 0.00057 1.92919 A9 1.99192 -0.00063 -0.00011 -0.00163 -0.00175 1.99017 A10 1.86989 -0.00005 0.00193 0.00022 0.00214 1.87203 A11 1.87066 0.00003 0.00055 -0.00017 0.00038 1.87104 A12 1.93036 -0.00007 0.00103 0.00007 0.00109 1.93145 A13 1.87038 0.00000 -0.00220 -0.00026 -0.00248 1.86791 A14 1.98654 0.00014 0.00049 0.00014 0.00062 1.98716 A15 1.93094 -0.00006 -0.00173 -0.00002 -0.00176 1.92919 A16 2.11793 -0.00001 0.00381 -0.00024 0.00355 2.12148 A17 2.11567 0.00007 -0.00161 0.00063 -0.00101 2.11466 A18 2.04944 -0.00006 -0.00209 -0.00031 -0.00242 2.04701 A19 2.11851 0.00004 0.00048 -0.00008 0.00040 2.11891 A20 2.11546 0.00004 -0.00031 0.00105 0.00073 2.11619 A21 2.04922 -0.00008 -0.00017 -0.00096 -0.00113 2.04808 D1 0.02062 -0.00019 -0.00648 -0.00623 -0.01272 0.00790 D2 -3.13971 -0.00004 -0.00160 -0.00101 -0.00261 3.14086 D3 -3.12736 -0.00007 -0.00763 -0.00419 -0.01183 -3.13919 D4 -0.00451 0.00008 -0.00275 0.00103 -0.00172 -0.00622 D5 0.00251 0.00004 -0.00266 -0.00279 -0.00546 -0.00295 D6 -3.14153 0.00005 -0.00308 0.00250 -0.00058 3.14108 D7 -3.13270 -0.00008 -0.00152 -0.00483 -0.00635 -3.13905 D8 0.00645 -0.00006 -0.00193 0.00046 -0.00147 0.00498 D9 1.95121 -0.00004 0.05341 0.03137 0.08478 2.03599 D10 -1.17233 -0.00018 0.04871 0.02633 0.07504 -1.09730 D11 -2.26520 0.00019 0.05408 0.03197 0.08604 -2.17916 D12 0.89444 0.00004 0.04937 0.02692 0.07630 0.97074 D13 -0.16437 0.00010 0.05567 0.03400 0.08967 -0.07470 D14 2.99527 -0.00004 0.05097 0.02896 0.07993 3.07520 D15 -2.14097 0.00000 0.08432 0.01421 0.09852 -2.04245 D16 1.00298 -0.00001 0.08471 0.00911 0.09382 1.09680 D17 -0.03493 -0.00001 0.08790 0.01465 0.10254 0.06761 D18 3.10902 -0.00003 0.08830 0.00955 0.09785 -3.07632 D19 2.07218 0.00004 0.08407 0.01439 0.09846 2.17065 D20 -1.06706 0.00003 0.08447 0.00929 0.09377 -0.97329 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.174537 0.001800 NO RMS Displacement 0.055013 0.001200 NO Predicted change in Energy=-1.293902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.495664 -4.365948 0.453472 2 1 0 1.014419 -3.581560 0.859795 3 6 0 2.487973 -5.732966 0.952976 4 1 0 2.482742 -6.433047 1.802416 5 1 0 3.149180 -6.159830 0.183661 6 1 0 2.956692 -4.804472 1.298936 7 6 0 -1.329026 -2.748953 0.085997 8 1 0 -2.220360 -2.752623 0.731579 9 1 0 -0.642661 -1.992100 0.483423 10 1 0 -1.648956 -2.403223 -0.908652 11 6 0 1.112305 -5.553798 0.417427 12 6 0 -0.738017 -4.110702 -0.000316 13 1 0 0.623995 -6.425662 0.003015 14 1 0 -1.345790 -4.889400 -0.442986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024436 0.000000 3 C 2.467294 2.609328 0.000000 4 H 3.168758 3.342975 1.100767 0.000000 5 H 3.214337 3.414944 1.100570 1.771766 0.000000 6 H 2.638896 2.336832 1.096124 1.769287 1.765754 7 C 2.465604 2.604560 4.921937 5.572092 5.630093 8 H 3.171268 3.341761 5.576725 6.067238 6.382886 9 H 2.632838 2.326790 4.900554 5.588371 5.642508 10 H 3.210462 3.407264 5.627347 6.376543 6.190909 11 C 1.338855 2.023609 1.487070 2.137609 2.137939 12 C 1.339045 2.022576 3.734638 4.360781 4.398076 13 H 2.112298 2.995901 2.203785 2.587052 2.545557 14 H 2.113904 2.996376 4.166299 4.699183 4.712901 6 7 8 9 10 6 H 0.000000 7 C 4.905483 0.000000 8 H 5.597664 1.100575 0.000000 9 H 4.640026 1.096299 1.768929 0.000000 10 H 5.643708 1.100550 1.771706 1.766217 0.000000 11 C 2.177226 3.733242 4.364851 3.971140 4.394220 12 C 3.977468 1.486977 2.139484 2.175218 2.137842 13 H 3.122362 4.164056 4.702380 4.635913 4.709295 14 H 4.642505 2.204907 2.590423 3.122014 2.547515 11 12 13 14 11 C 0.000000 12 C 2.383427 0.000000 13 H 1.081819 2.685913 0.000000 14 H 2.687743 1.082458 2.537532 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000500 -0.138521 -0.000297 2 1 0 -0.002118 -1.162954 0.001859 3 6 0 2.461326 -0.302705 -0.000964 4 1 0 3.031206 -0.103770 -0.921481 5 1 0 3.097466 -0.004774 0.846277 6 1 0 2.322916 -1.387840 0.068402 7 6 0 -2.460612 -0.302991 -0.000361 8 1 0 -3.036030 -0.105905 -0.917594 9 1 0 -2.317110 -1.387780 0.066815 10 1 0 -3.093441 -0.008403 0.850494 11 6 0 1.191481 0.471155 0.002773 12 6 0 -1.191944 0.472627 0.000031 13 1 0 1.268317 1.550238 0.000101 14 1 0 -1.269214 1.552322 -0.001660 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9728967 2.1545941 2.0271013 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 114.3671333061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001237 0.001034 -0.000007 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223638964901E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000104824 0.000188826 -0.000375795 2 1 0.000030052 -0.000187892 0.000088788 3 6 -0.000202063 -0.000064795 -0.000041807 4 1 0.000176099 0.000046746 0.000056801 5 1 0.000003205 -0.000019753 -0.000041132 6 1 -0.000189954 0.000097110 0.000017911 7 6 0.000119244 -0.000049777 -0.000013319 8 1 -0.000005991 0.000001177 0.000012386 9 1 -0.000018140 0.000037866 0.000068794 10 1 -0.000044630 0.000003995 -0.000036223 11 6 0.000005520 0.000416594 0.000358630 12 6 0.000188561 -0.000036792 0.000138295 13 1 -0.000163853 -0.000377024 -0.000247777 14 1 -0.000002876 -0.000056281 0.000014448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416594 RMS 0.000152905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502760 RMS 0.000149360 Search for a local minimum. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -8.66D-06 DEPred=-1.29D-05 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 3.9033D+00 9.3920D-01 Trust test= 6.69D-01 RLast= 3.13D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00036 0.00725 0.01154 0.01788 Eigenvalues --- 0.01989 0.04661 0.04734 0.04796 0.04938 Eigenvalues --- 0.05319 0.07686 0.10405 0.11072 0.11598 Eigenvalues --- 0.12146 0.12642 0.13169 0.13811 0.17380 Eigenvalues --- 0.18637 0.21359 0.24034 0.27551 0.27687 Eigenvalues --- 0.27806 0.28076 0.29182 0.29792 0.30582 Eigenvalues --- 0.32728 0.40318 0.41232 0.43818 0.86773 Eigenvalues --- 0.93471 Eigenvalue 1 is 4.22D-05 Eigenvector: D14 D13 D10 D12 D9 1 -0.34427 -0.33457 -0.33453 -0.33373 -0.32484 D11 D18 D20 D17 D16 1 -0.32404 -0.24190 -0.23770 -0.23723 -0.23611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.20707583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33302 -0.51074 -0.10436 0.04694 0.23514 Iteration 1 RMS(Cart)= 0.01757510 RMS(Int)= 0.00022742 Iteration 2 RMS(Cart)= 0.00023561 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93590 -0.00009 -0.00014 -0.00012 -0.00025 1.93565 R2 2.53007 -0.00026 0.00003 -0.00004 -0.00001 2.53006 R3 2.53043 -0.00030 -0.00034 0.00013 -0.00021 2.53022 R4 2.08015 0.00001 -0.00026 -0.00004 -0.00030 2.07985 R5 2.07978 0.00004 0.00002 -0.00007 -0.00004 2.07973 R6 2.07137 0.00001 0.00041 0.00008 0.00048 2.07185 R7 2.81016 -0.00021 -0.00006 -0.00018 -0.00024 2.80992 R8 2.07979 0.00001 0.00008 -0.00005 0.00002 2.07981 R9 2.07171 0.00004 0.00006 0.00010 0.00015 2.07186 R10 2.07974 0.00005 0.00011 -0.00008 0.00003 2.07977 R11 2.80998 -0.00002 -0.00004 0.00006 0.00002 2.81000 R12 2.04434 0.00047 0.00029 0.00048 0.00077 2.04511 R13 2.04555 0.00004 0.00008 0.00005 0.00013 2.04568 A1 2.04516 -0.00018 -0.00111 -0.00034 -0.00144 2.04371 A2 2.04317 0.00012 0.00040 0.00026 0.00066 2.04382 A3 2.19485 0.00006 0.00072 0.00008 0.00080 2.19565 A4 1.87088 -0.00006 -0.00053 -0.00012 -0.00066 1.87022 A5 1.87256 -0.00004 0.00019 -0.00002 0.00017 1.87273 A6 1.92852 0.00033 0.00240 0.00015 0.00256 1.93107 A7 1.86739 0.00014 0.00015 0.00007 0.00023 1.86762 A8 1.92919 0.00000 0.00007 0.00033 0.00041 1.92960 A9 1.99017 -0.00036 -0.00228 -0.00041 -0.00269 1.98748 A10 1.87203 -0.00004 -0.00099 0.00008 -0.00090 1.87113 A11 1.87104 -0.00001 -0.00008 -0.00042 -0.00050 1.87054 A12 1.93145 -0.00003 -0.00063 0.00046 -0.00017 1.93128 A13 1.86791 0.00001 0.00088 0.00019 0.00108 1.86899 A14 1.98716 0.00005 0.00039 -0.00077 -0.00037 1.98679 A15 1.92919 0.00001 0.00039 0.00044 0.00083 1.93002 A16 2.12148 -0.00050 -0.00173 -0.00102 -0.00274 2.11874 A17 2.11466 0.00028 0.00085 0.00002 0.00087 2.11553 A18 2.04701 0.00023 0.00085 0.00102 0.00188 2.04889 A19 2.11891 -0.00002 -0.00003 -0.00049 -0.00051 2.11839 A20 2.11619 -0.00003 0.00049 -0.00128 -0.00078 2.11542 A21 2.04808 0.00005 -0.00048 0.00176 0.00129 2.04937 D1 0.00790 -0.00009 -0.00040 -0.00195 -0.00235 0.00555 D2 3.14086 -0.00002 0.00001 0.00019 0.00020 3.14106 D3 -3.13919 0.00003 0.00110 -0.00024 0.00086 -3.13833 D4 -0.00622 0.00009 0.00150 0.00190 0.00340 -0.00282 D5 -0.00295 0.00003 0.00182 -0.00077 0.00105 -0.00190 D6 3.14108 0.00005 0.00101 -0.00024 0.00077 -3.14133 D7 -3.13905 -0.00009 0.00032 -0.00247 -0.00215 -3.14120 D8 0.00498 -0.00006 -0.00049 -0.00194 -0.00243 0.00255 D9 2.03599 -0.00003 -0.04958 0.02040 -0.02918 2.00681 D10 -1.09730 -0.00009 -0.04997 0.01835 -0.03163 -1.12892 D11 -2.17916 0.00010 -0.04869 0.02055 -0.02813 -2.20729 D12 0.97074 0.00004 -0.04907 0.01850 -0.03057 0.94017 D13 -0.07470 0.00003 -0.05001 0.02061 -0.02940 -0.10410 D14 3.07520 -0.00003 -0.05040 0.01855 -0.03185 3.04335 D15 -2.04245 0.00001 -0.02870 0.00508 -0.02362 -2.06607 D16 1.09680 -0.00002 -0.02793 0.00456 -0.02336 1.07344 D17 0.06761 -0.00003 -0.03016 0.00498 -0.02518 0.04243 D18 -3.07632 -0.00005 -0.02939 0.00447 -0.02492 -3.10124 D19 2.17065 0.00003 -0.02844 0.00502 -0.02342 2.14722 D20 -0.97329 0.00001 -0.02767 0.00451 -0.02316 -0.99645 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.057723 0.001800 NO RMS Displacement 0.017576 0.001200 NO Predicted change in Energy=-7.773944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.495333 -4.367803 0.451501 2 1 0 1.014657 -3.585050 0.859907 3 6 0 2.487665 -5.731248 0.950800 4 1 0 2.482426 -6.406998 1.819521 5 1 0 3.143338 -6.183743 0.191493 6 1 0 2.962886 -4.795648 1.268391 7 6 0 -1.328809 -2.749606 0.089583 8 1 0 -2.233225 -2.759135 0.716668 9 1 0 -0.649563 -1.999425 0.511367 10 1 0 -1.628065 -2.390917 -0.906927 11 6 0 1.111795 -5.555724 0.414912 12 6 0 -0.738658 -4.111493 -0.000515 13 1 0 0.624644 -6.427756 -0.001576 14 1 0 -1.346263 -4.889738 -0.444380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024302 0.000000 3 C 2.465293 2.604646 0.000000 4 H 3.158850 3.322438 1.100610 0.000000 5 H 3.221362 3.425094 1.100548 1.771192 0.000000 6 H 2.634232 2.329807 1.096378 1.769473 1.766092 7 C 2.465165 2.604457 4.919080 5.558301 5.639484 8 H 3.178546 3.354309 5.583464 6.063048 6.396184 9 H 2.631271 2.324933 4.895079 5.563032 5.656584 10 H 3.203470 3.395826 5.616778 6.360704 6.193411 11 C 1.338851 2.022626 1.486944 2.139210 2.138104 12 C 1.338935 2.022766 3.733332 4.353993 4.404654 13 H 2.113151 2.995870 2.205218 2.601572 2.537840 14 H 2.113408 2.996218 4.165774 4.699594 4.715432 6 7 8 9 10 6 H 0.000000 7 C 4.898420 0.000000 8 H 5.608150 1.100588 0.000000 9 H 4.630522 1.096380 1.768415 0.000000 10 H 5.620638 1.100566 1.771402 1.767000 0.000000 11 C 2.175472 3.733187 4.370484 3.969755 4.389772 12 C 3.972357 1.486988 2.139382 2.175039 2.138460 13 H 3.121532 4.165702 4.705536 4.636467 4.710672 14 H 4.638017 2.205807 2.583448 3.122940 2.556847 11 12 13 14 11 C 0.000000 12 C 2.383812 0.000000 13 H 1.082228 2.687688 0.000000 14 H 2.687745 1.082527 2.538907 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000061 -0.136806 0.000925 2 1 0 -0.000098 -1.161107 0.002625 3 6 0 2.459543 -0.304175 -0.001233 4 1 0 3.017066 -0.133066 -0.934631 5 1 0 3.109677 0.013288 0.828073 6 1 0 2.316753 -1.386539 0.099488 7 6 0 -2.459538 -0.304169 -0.000690 8 1 0 -3.045766 -0.089859 -0.907168 9 1 0 -2.313410 -1.389931 0.041915 10 1 0 -3.083501 -0.027768 0.862743 11 6 0 1.191861 0.472982 0.002148 12 6 0 -1.191950 0.473233 0.000164 13 1 0 1.269560 1.552415 0.000009 14 1 0 -1.269347 1.552987 -0.001853 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9162239 2.1565604 2.0284085 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 114.3773887972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000650 -0.000280 0.000046 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223612764868E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001137 0.000047936 -0.000161278 2 1 -0.000009292 0.000021622 0.000051366 3 6 -0.000027685 -0.000005753 -0.000008009 4 1 0.000035547 -0.000003313 0.000058908 5 1 -0.000020909 0.000020271 -0.000049959 6 1 -0.000018218 -0.000022075 0.000022158 7 6 0.000076741 -0.000060597 -0.000018038 8 1 -0.000001903 -0.000031185 0.000021586 9 1 -0.000048143 0.000042797 0.000012721 10 1 0.000005787 -0.000013352 -0.000034238 11 6 -0.000055128 0.000176475 0.000059521 12 6 0.000160473 -0.000065032 0.000107205 13 1 -0.000038926 -0.000159716 -0.000059781 14 1 -0.000059481 0.000051921 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176475 RMS 0.000064517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000169224 RMS 0.000052305 Search for a local minimum. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -2.62D-06 DEPred=-7.77D-07 R= 3.37D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 3.9033D+00 2.8408D-01 Trust test= 3.37D+00 RLast= 9.47D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00039 0.00835 0.01164 0.01707 Eigenvalues --- 0.01914 0.04658 0.04692 0.04758 0.04811 Eigenvalues --- 0.05191 0.07963 0.10616 0.10958 0.11599 Eigenvalues --- 0.12189 0.12653 0.13200 0.13848 0.15424 Eigenvalues --- 0.17516 0.20715 0.23862 0.27553 0.27688 Eigenvalues --- 0.27834 0.27993 0.28920 0.29551 0.30375 Eigenvalues --- 0.31830 0.38829 0.40676 0.43002 0.86387 Eigenvalues --- 0.90979 Eigenvalue 1 is 5.24D-05 Eigenvector: D13 D14 D9 D11 D10 1 0.34808 0.34617 0.33651 0.33639 0.33460 D12 D17 D18 D19 D15 1 0.33448 0.23098 0.22935 0.22616 0.22508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.30285979D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45500 -0.31239 0.41850 -0.61369 0.05258 Iteration 1 RMS(Cart)= 0.03623418 RMS(Int)= 0.00106525 Iteration 2 RMS(Cart)= 0.00111042 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93565 0.00003 -0.00007 0.00007 0.00000 1.93565 R2 2.53006 -0.00006 -0.00017 -0.00014 -0.00031 2.52975 R3 2.53022 -0.00017 0.00007 -0.00008 -0.00001 2.53021 R4 2.07985 0.00005 0.00009 0.00006 0.00016 2.08001 R5 2.07973 0.00001 0.00018 0.00001 0.00019 2.07992 R6 2.07185 -0.00002 -0.00010 -0.00006 -0.00017 2.07169 R7 2.80992 -0.00002 -0.00010 0.00004 -0.00005 2.80986 R8 2.07981 0.00001 0.00006 0.00001 0.00008 2.07989 R9 2.07186 0.00000 -0.00003 0.00000 -0.00004 2.07182 R10 2.07977 0.00003 0.00005 -0.00001 0.00004 2.07981 R11 2.81000 -0.00007 0.00002 0.00002 0.00004 2.81004 R12 2.04511 0.00017 0.00018 0.00006 0.00024 2.04535 R13 2.04568 0.00000 0.00017 0.00000 0.00018 2.04586 A1 2.04371 0.00005 -0.00018 0.00011 -0.00007 2.04364 A2 2.04382 0.00003 0.00007 -0.00019 -0.00012 2.04370 A3 2.19565 -0.00008 0.00012 0.00008 0.00019 2.19584 A4 1.87022 0.00002 0.00040 0.00020 0.00060 1.87082 A5 1.87273 -0.00004 -0.00151 -0.00066 -0.00217 1.87056 A6 1.93107 0.00007 -0.00117 -0.00040 -0.00158 1.92950 A7 1.86762 0.00002 0.00114 0.00044 0.00158 1.86919 A8 1.92960 -0.00007 0.00047 -0.00002 0.00044 1.93004 A9 1.98748 -0.00001 0.00070 0.00043 0.00113 1.98861 A10 1.87113 -0.00002 0.00064 -0.00006 0.00058 1.87171 A11 1.87054 0.00003 0.00011 0.00009 0.00020 1.87074 A12 1.93128 -0.00007 0.00031 -0.00025 0.00005 1.93134 A13 1.86899 -0.00001 -0.00079 -0.00002 -0.00082 1.86817 A14 1.98679 0.00011 0.00048 0.00004 0.00052 1.98731 A15 1.93002 -0.00005 -0.00075 0.00020 -0.00055 1.92947 A16 2.11874 -0.00003 0.00056 -0.00025 0.00031 2.11905 A17 2.11553 0.00006 0.00013 0.00039 0.00052 2.11605 A18 2.04889 -0.00003 -0.00067 -0.00014 -0.00081 2.04808 A19 2.11839 0.00007 0.00022 0.00039 0.00060 2.11899 A20 2.11542 0.00004 -0.00014 0.00068 0.00053 2.11594 A21 2.04937 -0.00012 -0.00007 -0.00106 -0.00114 2.04823 D1 0.00555 -0.00002 -0.00272 -0.00119 -0.00391 0.00164 D2 3.14106 -0.00001 0.00003 0.00038 0.00042 3.14148 D3 -3.13833 0.00001 -0.00151 -0.00098 -0.00249 -3.14082 D4 -0.00282 0.00003 0.00124 0.00059 0.00184 -0.00099 D5 -0.00190 0.00002 -0.00169 -0.00116 -0.00286 -0.00476 D6 -3.14133 0.00002 0.00127 -0.00041 0.00087 -3.14047 D7 -3.14120 -0.00002 -0.00291 -0.00137 -0.00428 3.13771 D8 0.00255 -0.00002 0.00006 -0.00061 -0.00055 0.00200 D9 2.00681 0.00000 0.06999 0.00991 0.07991 2.08672 D10 -1.12892 -0.00001 0.06733 0.00840 0.07574 -1.05318 D11 -2.20729 0.00004 0.07005 0.00990 0.07994 -2.12735 D12 0.94017 0.00002 0.06739 0.00838 0.07577 1.01593 D13 -0.10410 0.00001 0.07234 0.01076 0.08310 -0.02100 D14 3.04335 0.00000 0.06968 0.00925 0.07893 3.12228 D15 -2.06607 -0.00001 0.04167 -0.01092 0.03075 -2.03532 D16 1.07344 -0.00001 0.03881 -0.01164 0.02716 1.10061 D17 0.04243 -0.00001 0.04306 -0.01115 0.03191 0.07435 D18 -3.10124 -0.00001 0.04020 -0.01187 0.02833 -3.07291 D19 2.14722 0.00001 0.04181 -0.01100 0.03082 2.17804 D20 -0.99645 0.00001 0.03895 -0.01172 0.02723 -0.96922 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.125891 0.001800 NO RMS Displacement 0.036236 0.001200 NO Predicted change in Energy=-2.296460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496151 -4.367381 0.450254 2 1 0 1.019168 -3.582561 0.849886 3 6 0 2.486372 -5.732234 0.954327 4 1 0 2.493657 -6.461128 1.779061 5 1 0 3.155887 -6.120053 0.171530 6 1 0 2.936910 -4.808141 1.335009 7 6 0 -1.325966 -2.747670 0.082065 8 1 0 -2.210826 -2.745073 0.736586 9 1 0 -0.634447 -1.989218 0.467497 10 1 0 -1.655545 -2.408331 -0.911676 11 6 0 1.108211 -5.557666 0.424126 12 6 0 -0.738389 -4.111183 -0.000301 13 1 0 0.617626 -6.432328 0.016958 14 1 0 -1.350649 -4.891316 -0.434581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024302 0.000000 3 C 2.465338 2.604744 0.000000 4 H 3.184263 3.365060 1.100693 0.000000 5 H 3.197458 3.385941 1.100647 1.771733 0.000000 6 H 2.633318 2.327042 1.096290 1.768056 1.767129 7 C 2.465591 2.605043 4.919592 5.590982 5.609632 8 H 3.168848 3.338725 5.570836 6.085062 6.364856 9 H 2.633289 2.327962 4.897620 5.612772 5.614092 10 H 3.212869 3.411159 5.629012 6.393833 6.172527 11 C 1.338685 2.022434 1.486915 2.138119 2.138472 12 C 1.338927 2.022688 3.733391 4.374299 4.385256 13 H 2.113411 2.996027 2.204769 2.573972 2.562066 14 H 2.113791 2.996452 4.166406 4.705657 4.710205 6 7 8 9 10 6 H 0.000000 7 C 4.897706 0.000000 8 H 5.577952 1.100628 0.000000 9 H 4.631792 1.096360 1.768812 0.000000 10 H 5.647772 1.100588 1.771581 1.766470 0.000000 11 C 2.176152 3.733403 4.361688 3.971468 4.397843 12 C 3.971980 1.487010 2.139470 2.175402 2.138103 13 H 3.123191 4.166352 4.702537 4.638092 4.714045 14 H 4.639130 2.205164 2.591890 3.122316 2.546722 11 12 13 14 11 C 0.000000 12 C 2.383775 0.000000 13 H 1.082355 2.688268 0.000000 14 H 2.688381 1.082621 2.540219 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000071 -0.136934 0.001635 2 1 0 0.000095 -1.161235 0.003370 3 6 0 2.459739 -0.304018 -0.000906 4 1 0 3.053906 -0.072535 -0.898072 5 1 0 3.074960 -0.041827 0.873270 6 1 0 2.315742 -1.390598 0.020538 7 6 0 -2.459853 -0.303983 -0.001425 8 1 0 -3.030986 -0.111092 -0.922285 9 1 0 -2.315780 -1.388457 0.070446 10 1 0 -3.097401 -0.006572 0.844963 11 6 0 1.191854 0.472760 0.000243 12 6 0 -1.191920 0.472890 0.001908 13 1 0 1.270131 1.552279 -0.001715 14 1 0 -1.270087 1.552682 -0.000878 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9260199 2.1561474 2.0281290 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 114.3747746869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003800 0.000616 -0.000001 Ang= -0.44 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) = 0.223592995176E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000152258 0.000176423 -0.000094469 2 1 0.000001983 0.000038889 0.000029928 3 6 0.000011316 -0.000092480 -0.000003972 4 1 0.000063278 0.000007152 0.000020249 5 1 -0.000004890 0.000000829 -0.000004908 6 1 -0.000061019 0.000023995 -0.000004246 7 6 0.000108269 -0.000037991 -0.000042288 8 1 -0.000002104 -0.000011640 0.000004306 9 1 -0.000016360 0.000005202 0.000019292 10 1 -0.000000075 -0.000010723 -0.000012541 11 6 0.000005312 0.000065090 0.000016003 12 6 0.000058307 -0.000098670 0.000135811 13 1 -0.000059654 -0.000093612 -0.000050682 14 1 0.000047894 0.000027534 -0.000012482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176423 RMS 0.000060439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000235812 RMS 0.000052402 Search for a local minimum. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.98D-06 DEPred=-2.30D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 3.9033D+00 6.1958D-01 Trust test= 8.61D-01 RLast= 2.07D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00030 0.00597 0.01095 0.01561 Eigenvalues --- 0.01914 0.04655 0.04719 0.04770 0.04822 Eigenvalues --- 0.05294 0.07873 0.10958 0.11571 0.11635 Eigenvalues --- 0.12212 0.12661 0.13251 0.13842 0.15046 Eigenvalues --- 0.17488 0.20771 0.24102 0.27553 0.27687 Eigenvalues --- 0.27814 0.27950 0.29044 0.29735 0.30449 Eigenvalues --- 0.32474 0.37912 0.40594 0.43000 0.85875 Eigenvalues --- 0.91223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.34883805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02802 0.11948 -0.11995 -0.14141 0.11387 Iteration 1 RMS(Cart)= 0.00926695 RMS(Int)= 0.00006675 Iteration 2 RMS(Cart)= 0.00006936 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93565 0.00004 -0.00003 -0.00002 -0.00005 1.93560 R2 2.52975 0.00006 0.00002 0.00001 0.00003 2.52978 R3 2.53021 -0.00024 -0.00009 0.00010 0.00001 2.53021 R4 2.08001 0.00001 -0.00010 -0.00001 -0.00011 2.07990 R5 2.07992 0.00000 -0.00002 -0.00006 -0.00008 2.07984 R6 2.07169 -0.00001 0.00014 -0.00001 0.00013 2.07182 R7 2.80986 0.00002 -0.00005 0.00013 0.00008 2.80994 R8 2.07989 0.00000 0.00001 -0.00004 -0.00003 2.07986 R9 2.07182 0.00000 0.00003 0.00000 0.00004 2.07186 R10 2.07981 0.00001 0.00001 -0.00002 -0.00002 2.07979 R11 2.81004 -0.00009 -0.00001 -0.00001 -0.00002 2.81002 R12 2.04535 0.00012 0.00020 -0.00021 -0.00001 2.04535 R13 2.04586 -0.00004 0.00000 0.00004 0.00004 2.04590 A1 2.04364 0.00007 -0.00026 0.00038 0.00012 2.04377 A2 2.04370 0.00004 0.00016 -0.00009 0.00006 2.04377 A3 2.19584 -0.00012 0.00010 -0.00029 -0.00019 2.19565 A4 1.87082 -0.00002 -0.00020 -0.00002 -0.00022 1.87060 A5 1.87056 -0.00001 0.00009 0.00001 0.00010 1.87066 A6 1.92950 0.00012 0.00088 -0.00008 0.00080 1.93030 A7 1.86919 0.00004 0.00006 0.00015 0.00021 1.86940 A8 1.93004 0.00000 0.00004 0.00010 0.00014 1.93018 A9 1.98861 -0.00012 -0.00087 -0.00015 -0.00102 1.98760 A10 1.87171 -0.00001 -0.00023 -0.00015 -0.00038 1.87133 A11 1.87074 0.00001 -0.00010 0.00001 -0.00009 1.87065 A12 1.93134 -0.00002 -0.00006 -0.00015 -0.00021 1.93113 A13 1.86817 0.00001 0.00026 0.00023 0.00049 1.86866 A14 1.98731 0.00003 -0.00009 -0.00005 -0.00014 1.98717 A15 1.92947 -0.00002 0.00022 0.00012 0.00034 1.92981 A16 2.11905 -0.00002 -0.00060 0.00013 -0.00047 2.11858 A17 2.11605 0.00000 0.00018 -0.00026 -0.00008 2.11597 A18 2.04808 0.00002 0.00043 0.00013 0.00056 2.04864 A19 2.11899 -0.00003 -0.00011 -0.00005 -0.00015 2.11884 A20 2.11594 0.00000 -0.00009 -0.00009 -0.00018 2.11577 A21 2.04823 0.00003 0.00019 0.00014 0.00033 2.04857 D1 0.00164 -0.00002 -0.00077 -0.00047 -0.00124 0.00040 D2 3.14148 0.00000 -0.00010 0.00060 0.00050 -3.14121 D3 -3.14082 -0.00002 -0.00012 -0.00028 -0.00039 -3.14122 D4 -0.00099 -0.00001 0.00056 0.00079 0.00134 0.00036 D5 -0.00476 0.00002 0.00030 0.00066 0.00096 -0.00380 D6 -3.14047 -0.00001 -0.00007 0.00100 0.00092 -3.13954 D7 3.13771 0.00003 -0.00035 0.00047 0.00012 3.13782 D8 0.00200 -0.00001 -0.00072 0.00080 0.00008 0.00208 D9 2.08672 -0.00001 -0.01449 0.00510 -0.00939 2.07733 D10 -1.05318 -0.00002 -0.01514 0.00407 -0.01107 -1.06425 D11 -2.12735 0.00003 -0.01416 0.00508 -0.00907 -2.13642 D12 1.01593 0.00002 -0.01480 0.00406 -0.01075 1.00519 D13 -0.02100 0.00000 -0.01466 0.00525 -0.00941 -0.03041 D14 3.12228 -0.00001 -0.01530 0.00422 -0.01108 3.11120 D15 -2.03532 -0.00003 -0.00743 -0.01093 -0.01836 -2.05368 D16 1.10061 0.00001 -0.00707 -0.01126 -0.01833 1.08228 D17 0.07435 -0.00003 -0.00784 -0.01128 -0.01911 0.05523 D18 -3.07291 0.00000 -0.00747 -0.01160 -0.01908 -3.09199 D19 2.17804 -0.00001 -0.00740 -0.01093 -0.01833 2.15971 D20 -0.96922 0.00002 -0.00704 -0.01126 -0.01830 -0.98751 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.031676 0.001800 NO RMS Displacement 0.009267 0.001200 NO Predicted change in Energy=-4.782590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496107 -4.367597 0.450306 2 1 0 1.019607 -3.582621 0.848932 3 6 0 2.486935 -5.731778 0.952449 4 1 0 2.495173 -6.452148 1.784551 5 1 0 3.153066 -6.129355 0.171721 6 1 0 2.940666 -4.804718 1.322170 7 6 0 -1.326076 -2.747930 0.083015 8 1 0 -2.220775 -2.748280 0.724001 9 1 0 -0.639654 -1.993028 0.484259 10 1 0 -1.640161 -2.401824 -0.913397 11 6 0 1.107749 -5.558119 0.424497 12 6 0 -0.739086 -4.111724 0.001349 13 1 0 0.616637 -6.432745 0.017901 14 1 0 -1.352027 -4.892417 -0.431010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024276 0.000000 3 C 2.465063 2.604350 0.000000 4 H 3.181482 3.359592 1.100634 0.000000 5 H 3.200130 3.390592 1.100606 1.771507 0.000000 6 H 2.631937 2.325498 1.096359 1.768130 1.767288 7 C 2.465476 2.604912 4.919178 5.587343 5.612897 8 H 3.174672 3.348404 5.578170 6.089628 6.372978 9 H 2.632430 2.326573 4.896224 5.603718 5.620642 10 H 3.207427 3.402125 5.621645 6.386316 6.168225 11 C 1.338699 2.022500 1.486958 2.138686 2.138581 12 C 1.338930 2.022708 3.733146 4.372393 4.387335 13 H 2.113371 2.996031 2.205164 2.578823 2.559136 14 H 2.113705 2.996408 4.166067 4.705573 4.710537 6 7 8 9 10 6 H 0.000000 7 C 4.896016 0.000000 8 H 5.588132 1.100614 0.000000 9 H 4.628865 1.096380 1.768566 0.000000 10 H 5.635214 1.100580 1.771501 1.766797 0.000000 11 C 2.175549 3.733266 4.366231 3.970752 4.393537 12 C 3.970565 1.486997 2.139301 2.175308 2.138330 13 H 3.122931 4.166082 4.703698 4.637548 4.712619 14 H 4.637730 2.205384 2.585749 3.122763 2.553189 11 12 13 14 11 C 0.000000 12 C 2.383676 0.000000 13 H 1.082350 2.688010 0.000000 14 H 2.688038 1.082641 2.539640 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000139 -0.136862 0.001485 2 1 0 0.000219 -1.161138 0.002587 3 6 0 2.459519 -0.304125 -0.000722 4 1 0 3.050024 -0.081026 -0.902345 5 1 0 3.078946 -0.035062 0.868329 6 1 0 2.314222 -1.390361 0.030672 7 6 0 -2.459659 -0.304077 -0.001214 8 1 0 -3.039573 -0.097020 -0.913452 9 1 0 -2.314595 -1.389526 0.051775 10 1 0 -3.089248 -0.020141 0.855683 11 6 0 1.191827 0.473049 -0.000080 12 6 0 -1.191849 0.472974 0.001769 13 1 0 1.269824 1.552585 -0.000942 14 1 0 -1.269816 1.552800 -0.001228 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9188486 2.1565109 2.0283878 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 114.3771699790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000641 -0.000151 0.000008 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223587674405E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000220348 0.000128725 -0.000056382 2 1 0.000019735 0.000051004 0.000011089 3 6 -0.000025550 -0.000029075 0.000020984 4 1 0.000015698 -0.000010757 0.000023886 5 1 -0.000009482 0.000016367 -0.000019045 6 1 0.000005232 -0.000015587 -0.000003048 7 6 0.000106535 -0.000039109 -0.000045306 8 1 -0.000002871 -0.000014545 0.000013207 9 1 -0.000031346 0.000012954 0.000009286 10 1 0.000005267 -0.000013056 -0.000022859 11 6 0.000089222 0.000061000 -0.000069292 12 6 0.000050056 -0.000102184 0.000175044 13 1 -0.000044211 -0.000108212 -0.000000388 14 1 0.000042064 0.000062476 -0.000037178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220348 RMS 0.000064247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000205332 RMS 0.000045154 Search for a local minimum. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -5.32D-07 DEPred=-4.78D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.20D-02 DXMaxT set to 2.32D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00021 0.00864 0.01256 0.01621 Eigenvalues --- 0.01971 0.04527 0.04737 0.04801 0.04826 Eigenvalues --- 0.05291 0.07834 0.10367 0.11149 0.11603 Eigenvalues --- 0.12069 0.12649 0.13276 0.14002 0.14470 Eigenvalues --- 0.17685 0.21705 0.23899 0.27558 0.27679 Eigenvalues --- 0.27793 0.27912 0.28895 0.29893 0.30388 Eigenvalues --- 0.32234 0.36634 0.40548 0.42673 0.78459 Eigenvalues --- 0.92211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.82546935D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05370 0.12732 -0.08782 -0.16072 0.06751 Iteration 1 RMS(Cart)= 0.00528519 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93560 0.00005 -0.00004 0.00002 -0.00002 1.93558 R2 2.52978 0.00009 -0.00005 0.00007 0.00002 2.52979 R3 2.53021 -0.00021 -0.00001 -0.00016 -0.00017 2.53004 R4 2.07990 0.00003 0.00001 0.00000 0.00001 2.07991 R5 2.07984 0.00000 0.00000 0.00000 0.00000 2.07985 R6 2.07182 -0.00001 0.00001 0.00000 0.00001 2.07183 R7 2.80994 0.00000 -0.00003 -0.00008 -0.00010 2.80984 R8 2.07986 0.00001 0.00001 0.00005 0.00006 2.07992 R9 2.07186 -0.00001 0.00001 -0.00005 -0.00004 2.07182 R10 2.07979 0.00002 0.00001 0.00005 0.00006 2.07986 R11 2.81002 -0.00008 0.00002 -0.00008 -0.00006 2.80996 R12 2.04535 0.00011 0.00009 0.00019 0.00028 2.04563 R13 2.04590 -0.00005 0.00005 -0.00001 0.00004 2.04594 A1 2.04377 0.00005 -0.00025 0.00000 -0.00025 2.04352 A2 2.04377 0.00003 0.00004 0.00022 0.00025 2.04402 A3 2.19565 -0.00008 0.00021 -0.00022 -0.00001 2.19565 A4 1.87060 0.00001 0.00001 -0.00004 -0.00002 1.87058 A5 1.87066 -0.00002 -0.00015 -0.00011 -0.00026 1.87040 A6 1.93030 0.00003 -0.00006 0.00005 -0.00001 1.93029 A7 1.86940 0.00000 0.00009 0.00006 0.00015 1.86955 A8 1.93018 -0.00004 0.00009 0.00009 0.00018 1.93036 A9 1.98760 0.00001 0.00002 -0.00006 -0.00004 1.98756 A10 1.87133 -0.00001 -0.00014 -0.00030 -0.00044 1.87088 A11 1.87065 0.00002 -0.00004 0.00011 0.00007 1.87071 A12 1.93113 -0.00003 -0.00009 -0.00024 -0.00033 1.93080 A13 1.86866 0.00000 0.00015 0.00020 0.00034 1.86900 A14 1.98717 0.00006 0.00001 0.00030 0.00031 1.98748 A15 1.92981 -0.00003 0.00012 -0.00006 0.00005 1.92986 A16 2.11858 0.00005 -0.00046 -0.00002 -0.00048 2.11809 A17 2.11597 0.00000 0.00024 0.00003 0.00027 2.11624 A18 2.04864 -0.00005 0.00022 -0.00001 0.00021 2.04885 A19 2.11884 0.00000 0.00003 0.00024 0.00027 2.11911 A20 2.11577 0.00002 -0.00004 -0.00012 -0.00015 2.11561 A21 2.04857 -0.00002 0.00001 -0.00012 -0.00011 2.04845 D1 0.00040 0.00001 -0.00013 0.00004 -0.00010 0.00030 D2 -3.14121 -0.00001 0.00030 -0.00009 0.00021 -3.14100 D3 -3.14122 -0.00001 0.00041 0.00008 0.00048 -3.14074 D4 0.00036 -0.00003 0.00084 -0.00005 0.00079 0.00115 D5 -0.00380 0.00002 0.00000 0.00099 0.00099 -0.00280 D6 -3.13954 -0.00003 0.00032 -0.00048 -0.00016 -3.13970 D7 3.13782 0.00004 -0.00054 0.00095 0.00041 3.13824 D8 0.00208 -0.00001 -0.00022 -0.00052 -0.00074 0.00134 D9 2.07733 0.00000 0.00552 0.00350 0.00902 2.08634 D10 -1.06425 0.00001 0.00510 0.00362 0.00872 -1.05553 D11 -2.13642 0.00001 0.00555 0.00354 0.00909 -2.12733 D12 1.00519 0.00002 0.00514 0.00366 0.00880 1.01399 D13 -0.03041 -0.00001 0.00574 0.00365 0.00939 -0.02101 D14 3.11120 0.00000 0.00533 0.00377 0.00909 3.12030 D15 -2.05368 -0.00003 -0.00427 -0.00705 -0.01132 -2.06500 D16 1.08228 0.00002 -0.00458 -0.00563 -0.01021 1.07207 D17 0.05523 -0.00004 -0.00452 -0.00741 -0.01193 0.04330 D18 -3.09199 0.00002 -0.00482 -0.00599 -0.01082 -3.10281 D19 2.15971 -0.00002 -0.00424 -0.00699 -0.01123 2.14848 D20 -0.98751 0.00003 -0.00454 -0.00558 -0.01012 -0.99763 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.015708 0.001800 NO RMS Displacement 0.005285 0.001200 NO Predicted change in Energy=-3.634607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496285 -4.367684 0.450025 2 1 0 1.021580 -3.582192 0.845228 3 6 0 2.487123 -5.731431 0.951458 4 1 0 2.498402 -6.456169 1.779732 5 1 0 3.153524 -6.122954 0.167903 6 1 0 2.938588 -4.805127 1.325839 7 6 0 -1.325615 -2.747687 0.082249 8 1 0 -2.225092 -2.747731 0.716569 9 1 0 -0.641666 -1.993957 0.489813 10 1 0 -1.631849 -2.400280 -0.916189 11 6 0 1.106842 -5.558813 0.426190 12 6 0 -0.739882 -4.112176 0.003818 13 1 0 0.614272 -6.434410 0.023067 14 1 0 -1.354350 -4.893674 -0.424959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024265 0.000000 3 C 2.464686 2.603522 0.000000 4 H 3.184080 3.363635 1.100640 0.000000 5 H 3.197106 3.385177 1.100609 1.771499 0.000000 6 H 2.631207 2.324107 1.096366 1.767970 1.767394 7 C 2.465557 2.605353 4.918864 5.590831 5.609140 8 H 3.178236 3.354662 5.582348 6.098707 6.373592 9 H 2.632698 2.327058 4.896034 5.606715 5.617447 10 H 3.204087 3.397086 5.616992 6.385703 6.159006 11 C 1.338707 2.022348 1.486903 2.138635 2.138662 12 C 1.338840 2.022771 3.732770 4.374318 4.385062 13 H 2.113663 2.996163 2.205371 2.576100 2.562379 14 H 2.113554 2.996398 4.165727 4.705928 4.709941 6 7 8 9 10 6 H 0.000000 7 C 4.895202 0.000000 8 H 5.591751 1.100645 0.000000 9 H 4.628157 1.096359 1.768285 0.000000 10 H 5.630175 1.100613 1.771597 1.767031 0.000000 11 C 2.175478 3.733306 4.369015 3.971087 4.390757 12 C 3.969769 1.486965 2.139058 2.175474 2.138365 13 H 3.123175 4.166365 4.704735 4.638195 4.711843 14 H 4.637074 2.205299 2.581927 3.122993 2.556428 11 12 13 14 11 C 0.000000 12 C 2.383600 0.000000 13 H 1.082499 2.688285 0.000000 14 H 2.687812 1.082663 2.539699 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000258 -0.136800 0.001541 2 1 0 0.000755 -1.161064 0.002495 3 6 0 2.459248 -0.304251 -0.000732 4 1 0 3.054042 -0.074375 -0.897830 5 1 0 3.074777 -0.042322 0.873258 6 1 0 2.313419 -1.390655 0.021193 7 6 0 -2.459616 -0.304079 -0.001057 8 1 0 -3.044639 -0.088623 -0.908111 9 1 0 -2.314696 -1.390013 0.040784 10 1 0 -3.084201 -0.027709 0.861997 11 6 0 1.191856 0.473306 -0.000017 12 6 0 -1.191744 0.472811 0.001362 13 1 0 1.269984 1.552981 -0.000535 14 1 0 -1.269714 1.552660 -0.001370 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9155318 2.1567431 2.0285702 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 114.3787173381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001547 -0.000012 0.000012 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223582977678E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000185961 0.000085837 -0.000005357 2 1 0.000000546 0.000082242 0.000002720 3 6 0.000027482 -0.000067335 0.000026383 4 1 0.000009399 -0.000009518 0.000019195 5 1 -0.000009138 0.000011762 -0.000021030 6 1 0.000012158 -0.000016021 -0.000001341 7 6 0.000067104 -0.000030754 -0.000031107 8 1 -0.000002581 -0.000007778 0.000002123 9 1 -0.000011431 0.000001283 -0.000000031 10 1 0.000008851 -0.000008379 -0.000007232 11 6 0.000056377 0.000017212 -0.000091914 12 6 0.000005891 -0.000093730 0.000107461 13 1 -0.000007695 -0.000027029 0.000033222 14 1 0.000028997 0.000062207 -0.000033094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185961 RMS 0.000049561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000149428 RMS 0.000044146 Search for a local minimum. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -4.70D-07 DEPred=-3.63D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.48D-02 DXMaxT set to 2.32D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00011 0.00874 0.01325 0.01631 Eigenvalues --- 0.01898 0.04552 0.04733 0.04784 0.04812 Eigenvalues --- 0.05114 0.07882 0.10996 0.11594 0.12040 Eigenvalues --- 0.12572 0.13200 0.13520 0.14013 0.14183 Eigenvalues --- 0.18909 0.23972 0.24195 0.27552 0.27673 Eigenvalues --- 0.27784 0.27876 0.28888 0.30139 0.30433 Eigenvalues --- 0.34745 0.36648 0.41960 0.43251 0.71904 Eigenvalues --- 0.94592 Eigenvalue 1 is 9.46D-05 Eigenvector: D13 D18 D17 D11 D9 1 0.30656 -0.30086 -0.29711 0.29405 0.29389 D20 D16 D19 D15 D14 1 -0.29008 -0.29003 -0.28633 -0.28628 0.27968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.68553128D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53568 -0.60331 -0.97207 -0.42864 0.46834 Iteration 1 RMS(Cart)= 0.01365775 RMS(Int)= 0.00012184 Iteration 2 RMS(Cart)= 0.00013880 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93558 0.00006 0.00004 0.00002 0.00006 1.93564 R2 2.52979 0.00012 0.00006 -0.00001 0.00005 2.52984 R3 2.53004 -0.00012 -0.00016 0.00004 -0.00012 2.52992 R4 2.07991 0.00002 0.00005 -0.00001 0.00004 2.07995 R5 2.07985 0.00001 -0.00005 0.00008 0.00003 2.07988 R6 2.07183 -0.00001 -0.00008 0.00003 -0.00005 2.07178 R7 2.80984 0.00005 0.00003 -0.00007 -0.00004 2.80980 R8 2.07992 0.00000 0.00005 -0.00003 0.00002 2.07994 R9 2.07182 -0.00001 -0.00010 0.00004 -0.00006 2.07176 R10 2.07986 0.00000 0.00007 -0.00001 0.00006 2.07991 R11 2.80996 -0.00007 -0.00013 0.00014 0.00001 2.80997 R12 2.04563 0.00001 0.00005 0.00007 0.00012 2.04575 R13 2.04594 -0.00005 0.00003 -0.00007 -0.00004 2.04589 A1 2.04352 0.00008 0.00041 0.00002 0.00043 2.04395 A2 2.04402 -0.00001 0.00015 -0.00012 0.00003 2.04405 A3 2.19565 -0.00007 -0.00056 0.00010 -0.00046 2.19518 A4 1.87058 0.00001 0.00004 0.00011 0.00016 1.87073 A5 1.87040 -0.00001 -0.00030 -0.00023 -0.00052 1.86987 A6 1.93029 0.00002 -0.00040 0.00015 -0.00026 1.93003 A7 1.86955 0.00000 0.00025 0.00011 0.00036 1.86991 A8 1.93036 -0.00004 0.00020 -0.00015 0.00005 1.93041 A9 1.98756 0.00003 0.00021 0.00001 0.00021 1.98777 A10 1.87088 0.00000 -0.00064 -0.00013 -0.00077 1.87011 A11 1.87071 0.00001 0.00024 -0.00016 0.00009 1.87080 A12 1.93080 -0.00001 -0.00062 0.00010 -0.00052 1.93028 A13 1.86900 0.00000 0.00051 0.00021 0.00072 1.86972 A14 1.98748 0.00002 0.00049 -0.00024 0.00025 1.98773 A15 1.92986 -0.00002 0.00003 0.00021 0.00024 1.93010 A16 2.11809 0.00015 0.00009 0.00026 0.00035 2.11844 A17 2.11624 -0.00006 -0.00009 0.00001 -0.00008 2.11616 A18 2.04885 -0.00009 0.00000 -0.00027 -0.00027 2.04858 A19 2.11911 -0.00003 0.00049 -0.00026 0.00023 2.11934 A20 2.11561 0.00004 -0.00006 0.00023 0.00018 2.11579 A21 2.04845 -0.00001 -0.00042 0.00003 -0.00040 2.04806 D1 0.00030 0.00001 -0.00005 -0.00056 -0.00061 -0.00031 D2 -3.14100 -0.00001 0.00068 -0.00063 0.00005 -3.14094 D3 -3.14074 -0.00002 0.00007 -0.00041 -0.00034 -3.14107 D4 0.00115 -0.00004 0.00080 -0.00048 0.00033 0.00148 D5 -0.00280 0.00001 0.00204 -0.00035 0.00170 -0.00110 D6 -3.13970 -0.00003 0.00022 -0.00109 -0.00087 -3.14057 D7 3.13824 0.00004 0.00192 -0.00050 0.00142 3.13966 D8 0.00134 0.00000 0.00010 -0.00124 -0.00114 0.00019 D9 2.08634 0.00000 0.01558 0.00350 0.01908 2.10543 D10 -1.05553 0.00001 0.01488 0.00357 0.01844 -1.03709 D11 -2.12733 0.00000 0.01551 0.00364 0.01915 -2.10818 D12 1.01399 0.00001 0.01480 0.00371 0.01851 1.03249 D13 -0.02101 -0.00001 0.01612 0.00368 0.01980 -0.00121 D14 3.12030 0.00000 0.01542 0.00374 0.01916 3.13946 D15 -2.06500 -0.00003 -0.02466 -0.00635 -0.03101 -2.09601 D16 1.07207 0.00002 -0.02291 -0.00562 -0.02853 1.04353 D17 0.04330 -0.00002 -0.02561 -0.00661 -0.03222 0.01108 D18 -3.10281 0.00002 -0.02386 -0.00589 -0.02975 -3.13256 D19 2.14848 -0.00002 -0.02459 -0.00635 -0.03094 2.11755 D20 -0.99763 0.00002 -0.02283 -0.00563 -0.02846 -1.02609 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.044352 0.001800 NO RMS Displacement 0.013657 0.001200 NO Predicted change in Energy=-3.169589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496568 -4.367162 0.450414 2 1 0 1.025184 -3.579542 0.836939 3 6 0 2.488412 -5.731112 0.948509 4 1 0 2.506496 -6.464614 1.768935 5 1 0 3.153229 -6.111044 0.157912 6 1 0 2.937093 -4.806996 1.331465 7 6 0 -1.325169 -2.747328 0.080392 8 1 0 -2.238388 -2.747397 0.694785 9 1 0 -0.648768 -1.997233 0.506739 10 1 0 -1.608379 -2.395245 -0.923223 11 6 0 1.105036 -5.559474 0.431176 12 6 0 -0.741955 -4.113342 0.010003 13 1 0 0.608540 -6.437008 0.037009 14 1 0 -1.359738 -4.896788 -0.410314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024296 0.000000 3 C 2.464934 2.604369 0.000000 4 H 3.190238 3.374396 1.100660 0.000000 5 H 3.191322 3.376116 1.100624 1.771630 0.000000 6 H 2.631705 2.325209 1.096340 1.767623 1.767621 7 C 2.465665 2.605591 4.919349 5.599201 5.601486 8 H 3.187999 3.370990 5.595495 6.122535 6.377452 9 H 2.632779 2.326982 4.896826 5.613049 5.612513 10 H 3.194705 3.381772 5.604916 6.382765 6.135873 11 C 1.338735 2.022659 1.486883 2.138450 2.138691 12 C 1.338777 2.022756 3.732725 4.378899 4.380086 13 H 2.113694 2.996430 2.205229 2.569546 2.568328 14 H 2.113581 2.996435 4.165423 4.706906 4.707884 6 7 8 9 10 6 H 0.000000 7 C 4.896355 0.000000 8 H 5.606506 1.100658 0.000000 9 H 4.629615 1.096327 1.767767 0.000000 10 H 5.617960 1.100643 1.771687 1.767501 0.000000 11 C 2.175586 3.733244 4.376728 3.971284 4.382849 12 C 3.970240 1.486972 2.138701 2.175625 2.138565 13 H 3.123253 4.165915 4.706474 4.638218 4.708782 14 H 4.637306 2.205031 2.571605 3.123120 2.565661 11 12 13 14 11 C 0.000000 12 C 2.383287 0.000000 13 H 1.082562 2.687748 0.000000 14 H 2.687446 1.082640 2.538995 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000214 -0.137347 0.000923 2 1 0 0.000464 -1.161643 0.001346 3 6 0 2.459518 -0.303860 -0.000354 4 1 0 3.063255 -0.058988 -0.887479 5 1 0 3.065802 -0.055964 0.884146 6 1 0 2.314378 -1.390549 0.001690 7 6 0 -2.459831 -0.303711 -0.000528 8 1 0 -3.059275 -0.064726 -0.892156 9 1 0 -2.315230 -1.390409 0.010042 10 1 0 -3.070065 -0.049348 0.879432 11 6 0 1.191721 0.472999 -0.000170 12 6 0 -1.191567 0.472556 0.000614 13 1 0 1.269561 1.552760 -0.000070 14 1 0 -1.269433 1.552392 -0.000781 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9286703 2.1564794 2.0284351 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 114.3777583285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003862 -0.000065 0.000000 Ang= -0.44 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) = 0.223574535433E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000142769 0.000027153 0.000016221 2 1 0.000009693 0.000032181 -0.000003878 3 6 0.000028474 -0.000060834 0.000029561 4 1 0.000011072 -0.000004375 0.000004975 5 1 -0.000000717 0.000002090 -0.000010886 6 1 0.000000834 0.000000557 -0.000004888 7 6 0.000046883 -0.000035553 -0.000015567 8 1 0.000002030 -0.000002108 -0.000003779 9 1 0.000005579 -0.000002726 -0.000002424 10 1 0.000004447 -0.000002147 0.000002376 11 6 0.000060126 0.000029196 -0.000065479 12 6 -0.000049494 -0.000010698 0.000044547 13 1 -0.000001224 0.000000073 0.000030527 14 1 0.000025067 0.000027190 -0.000021305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142769 RMS 0.000033837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095259 RMS 0.000027234 Search for a local minimum. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -8.44D-07 DEPred=-3.17D-07 R= 2.66D+00 Trust test= 2.66D+00 RLast= 8.75D-02 DXMaxT set to 2.32D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00011 0.00905 0.01294 0.01505 Eigenvalues --- 0.01936 0.04352 0.04725 0.04761 0.04824 Eigenvalues --- 0.04944 0.07979 0.10981 0.11588 0.12039 Eigenvalues --- 0.12435 0.12805 0.13253 0.13705 0.14311 Eigenvalues --- 0.18826 0.21070 0.24218 0.27539 0.27672 Eigenvalues --- 0.27748 0.27881 0.28726 0.29884 0.30387 Eigenvalues --- 0.33191 0.36715 0.42201 0.42909 0.66842 Eigenvalues --- 0.92925 Eigenvalue 1 is 9.47D-05 Eigenvector: D17 D19 D15 D18 D20 1 0.34458 0.33317 0.33281 0.33097 0.31955 D16 D13 D11 D9 D14 1 0.31919 0.25085 0.24218 0.24174 0.24033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.63857171D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40592 -0.44767 -0.19517 0.10981 0.12711 Iteration 1 RMS(Cart)= 0.00406657 RMS(Int)= 0.00001398 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93564 0.00003 0.00004 0.00003 0.00006 1.93570 R2 2.52984 0.00007 0.00005 0.00000 0.00006 2.52990 R3 2.52992 -0.00004 -0.00004 -0.00005 -0.00009 2.52983 R4 2.07995 0.00001 0.00002 -0.00004 -0.00001 2.07993 R5 2.07988 0.00001 0.00001 0.00002 0.00003 2.07991 R6 2.07178 0.00000 -0.00003 0.00002 -0.00001 2.07177 R7 2.80980 0.00005 -0.00002 0.00008 0.00006 2.80986 R8 2.07994 0.00000 0.00000 0.00000 0.00001 2.07995 R9 2.07176 0.00000 -0.00003 0.00002 0.00000 2.07176 R10 2.07991 0.00000 0.00002 0.00001 0.00003 2.07994 R11 2.80997 -0.00006 0.00001 -0.00014 -0.00013 2.80984 R12 2.04575 -0.00001 0.00001 0.00007 0.00008 2.04582 R13 2.04589 -0.00003 -0.00005 -0.00003 -0.00008 2.04581 A1 2.04395 0.00000 0.00017 -0.00011 0.00005 2.04401 A2 2.04405 -0.00002 0.00000 0.00001 0.00001 2.04406 A3 2.19518 0.00002 -0.00017 0.00010 -0.00006 2.19512 A4 1.87073 0.00000 0.00004 0.00001 0.00005 1.87078 A5 1.86987 0.00000 0.00005 -0.00004 0.00001 1.86988 A6 1.93003 0.00002 -0.00009 0.00022 0.00012 1.93016 A7 1.86991 0.00000 -0.00011 0.00011 0.00000 1.86991 A8 1.93041 -0.00002 -0.00008 -0.00004 -0.00011 1.93030 A9 1.98777 0.00000 0.00019 -0.00025 -0.00006 1.98771 A10 1.87011 0.00001 -0.00028 0.00001 -0.00026 1.86985 A11 1.87080 0.00000 0.00003 -0.00002 0.00001 1.87081 A12 1.93028 0.00000 -0.00016 0.00001 -0.00015 1.93013 A13 1.86972 0.00000 0.00027 -0.00005 0.00022 1.86994 A14 1.98773 -0.00001 0.00005 0.00004 0.00010 1.98782 A15 1.93010 0.00000 0.00008 0.00000 0.00008 1.93018 A16 2.11844 0.00010 0.00024 0.00012 0.00036 2.11880 A17 2.11616 -0.00004 -0.00009 -0.00002 -0.00011 2.11605 A18 2.04858 -0.00005 -0.00015 -0.00010 -0.00025 2.04833 A19 2.11934 -0.00006 0.00004 -0.00016 -0.00012 2.11921 A20 2.11579 0.00003 0.00005 0.00001 0.00006 2.11585 A21 2.04806 0.00003 -0.00009 0.00016 0.00007 2.04812 D1 -0.00031 0.00001 0.00055 -0.00022 0.00033 0.00002 D2 -3.14094 0.00000 -0.00016 -0.00029 -0.00045 -3.14139 D3 -3.14107 -0.00002 0.00025 -0.00030 -0.00004 -3.14112 D4 0.00148 -0.00003 -0.00045 -0.00037 -0.00082 0.00065 D5 -0.00110 0.00001 0.00078 0.00051 0.00130 0.00019 D6 -3.14057 -0.00002 -0.00068 0.00023 -0.00045 -3.14102 D7 3.13966 0.00003 0.00108 0.00060 0.00167 3.14134 D8 0.00019 0.00000 -0.00038 0.00031 -0.00007 0.00012 D9 2.10543 0.00000 -0.00056 0.00219 0.00162 2.10705 D10 -1.03709 0.00001 0.00012 0.00226 0.00237 -1.03472 D11 -2.10818 0.00000 -0.00062 0.00231 0.00169 -2.10649 D12 1.03249 0.00001 0.00006 0.00238 0.00244 1.03493 D13 -0.00121 -0.00001 -0.00069 0.00225 0.00156 0.00035 D14 3.13946 0.00000 -0.00001 0.00232 0.00231 -3.14141 D15 -2.09601 -0.00002 -0.01167 0.00139 -0.01028 -2.10630 D16 1.04353 0.00001 -0.01027 0.00166 -0.00860 1.03493 D17 0.01108 -0.00001 -0.01211 0.00144 -0.01067 0.00042 D18 -3.13256 0.00002 -0.01070 0.00172 -0.00899 -3.14154 D19 2.11755 -0.00002 -0.01166 0.00141 -0.01026 2.10729 D20 -1.02609 0.00001 -0.01026 0.00168 -0.00857 -1.03467 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.015315 0.001800 NO RMS Displacement 0.004067 0.001200 NO Predicted change in Energy=-1.216584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496296 -4.367062 0.451009 2 1 0 1.025559 -3.578915 0.835658 3 6 0 2.488926 -5.731015 0.947434 4 1 0 2.508460 -6.464987 1.767397 5 1 0 3.152681 -6.110240 0.155584 6 1 0 2.937866 -4.806977 1.330261 7 6 0 -1.325086 -2.747324 0.080084 8 1 0 -2.242976 -2.747482 0.687484 9 1 0 -0.651391 -1.998595 0.513062 10 1 0 -1.600274 -2.393377 -0.925121 11 6 0 1.104767 -5.559410 0.432097 12 6 0 -0.742830 -4.113795 0.012133 13 1 0 0.607323 -6.437472 0.040197 14 1 0 -1.361159 -4.897633 -0.406536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024329 0.000000 3 C 2.465234 2.604894 0.000000 4 H 3.191077 3.375877 1.100653 0.000000 5 H 3.190976 3.375612 1.100639 1.771667 0.000000 6 H 2.632085 2.325873 1.096335 1.767619 1.767628 7 C 2.465476 2.605373 4.919492 5.600368 5.600474 8 H 3.191014 3.375879 5.599995 6.128801 6.379982 9 H 2.632617 2.326723 4.897063 5.613081 5.612876 10 H 3.191359 3.376514 5.600701 6.380389 6.129729 11 C 1.338764 2.022745 1.486915 2.138562 2.138650 12 C 1.338727 2.022744 3.732886 4.379491 4.379655 13 H 2.113691 2.996503 2.205129 2.568716 2.568899 14 H 2.113535 2.996413 4.165443 4.707073 4.707563 6 7 8 9 10 6 H 0.000000 7 C 4.896721 0.000000 8 H 5.612112 1.100661 0.000000 9 H 4.630074 1.096326 1.767596 0.000000 10 H 5.613103 1.100657 1.771709 1.767655 0.000000 11 C 2.175570 3.733086 4.379446 3.971153 4.379847 12 C 3.970578 1.486903 2.138538 2.175629 2.138573 13 H 3.123173 4.165692 4.707357 4.638058 4.707443 14 H 4.637488 2.204978 2.568585 3.123116 2.568541 11 12 13 14 11 C 0.000000 12 C 2.383231 0.000000 13 H 1.082603 2.687597 0.000000 14 H 2.687387 1.082597 2.538817 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000070 -0.137470 0.000287 2 1 0 0.000188 -1.161799 0.000284 3 6 0 2.459693 -0.303714 -0.000146 4 1 0 3.064552 -0.056903 -0.885959 5 1 0 3.064699 -0.057466 0.885707 6 1 0 2.314796 -1.390431 -0.000496 7 6 0 -2.459799 -0.303643 -0.000078 8 1 0 -3.064249 -0.057409 -0.886342 9 1 0 -2.315278 -1.390401 0.000547 10 1 0 -3.065029 -0.056396 0.885366 11 6 0 1.191647 0.472803 0.000093 12 6 0 -1.191584 0.472573 -0.000007 13 1 0 1.269453 1.552606 0.000269 14 1 0 -1.269364 1.552372 -0.000554 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9329568 2.1563930 2.0283907 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 114.3775673861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000930 -0.000047 -0.000005 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223572705008E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000017044 -0.000022350 0.000024453 2 1 0.000006420 0.000010430 -0.000008246 3 6 0.000004598 -0.000017503 0.000004014 4 1 0.000002309 -0.000000674 -0.000000077 5 1 -0.000001251 -0.000000720 -0.000003842 6 1 0.000001368 0.000001275 -0.000000357 7 6 -0.000004351 0.000003417 0.000002266 8 1 -0.000000377 0.000003463 -0.000004470 9 1 0.000009272 -0.000003709 -0.000002996 10 1 0.000002124 0.000001819 0.000005299 11 6 0.000028949 0.000003880 -0.000009648 12 6 -0.000042062 -0.000002276 -0.000008417 13 1 0.000007202 0.000017604 0.000013922 14 1 0.000002844 0.000005344 -0.000011901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042062 RMS 0.000011664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038281 RMS 0.000012487 Search for a local minimum. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.83D-07 DEPred=-1.22D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.42D-02 DXMaxT set to 2.32D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00010 0.00011 0.00953 0.01274 0.01502 Eigenvalues --- 0.01737 0.04183 0.04682 0.04746 0.04816 Eigenvalues --- 0.04904 0.07950 0.10952 0.11594 0.12005 Eigenvalues --- 0.12495 0.13073 0.13340 0.13554 0.14533 Eigenvalues --- 0.16564 0.20569 0.23907 0.27558 0.27677 Eigenvalues --- 0.27792 0.27878 0.28956 0.29494 0.30397 Eigenvalues --- 0.32859 0.36771 0.39606 0.42776 0.69901 Eigenvalues --- 0.90900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.57220075D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23212 -0.19497 -0.28131 0.22608 0.01807 Iteration 1 RMS(Cart)= 0.00070829 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93570 0.00001 0.00002 0.00001 0.00003 1.93573 R2 2.52990 0.00002 0.00001 -0.00001 0.00000 2.52989 R3 2.52983 0.00004 0.00002 0.00003 0.00005 2.52988 R4 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R5 2.07991 0.00000 0.00001 0.00001 0.00002 2.07992 R6 2.07177 0.00000 -0.00001 0.00001 0.00000 2.07177 R7 2.80986 0.00001 0.00004 -0.00005 -0.00001 2.80985 R8 2.07995 0.00000 -0.00001 -0.00001 -0.00002 2.07993 R9 2.07176 0.00000 0.00001 0.00001 0.00002 2.07177 R10 2.07994 0.00000 -0.00001 -0.00001 -0.00001 2.07993 R11 2.80984 0.00000 -0.00001 0.00006 0.00004 2.80988 R12 2.04582 -0.00002 -0.00005 0.00002 -0.00003 2.04579 R13 2.04581 0.00000 -0.00003 0.00000 -0.00004 2.04578 A1 2.04401 -0.00001 0.00009 -0.00007 0.00001 2.04402 A2 2.04406 -0.00002 -0.00006 -0.00001 -0.00007 2.04398 A3 2.19512 0.00003 -0.00003 0.00009 0.00006 2.19518 A4 1.87078 0.00000 0.00003 -0.00002 0.00001 1.87079 A5 1.86988 0.00000 0.00004 -0.00001 0.00004 1.86992 A6 1.93016 0.00000 0.00001 0.00003 0.00004 1.93020 A7 1.86991 0.00000 -0.00003 -0.00001 -0.00003 1.86988 A8 1.93030 -0.00001 -0.00007 -0.00001 -0.00008 1.93021 A9 1.98771 0.00000 0.00002 0.00001 0.00003 1.98774 A10 1.86985 0.00001 0.00003 0.00000 0.00003 1.86988 A11 1.87081 0.00000 -0.00001 -0.00001 -0.00002 1.87079 A12 1.93013 0.00001 0.00003 0.00002 0.00005 1.93019 A13 1.86994 0.00000 -0.00001 0.00001 -0.00001 1.86994 A14 1.98782 -0.00002 -0.00004 -0.00005 -0.00009 1.98773 A15 1.93018 0.00000 0.00001 0.00003 0.00004 1.93022 A16 2.11880 0.00003 0.00022 -0.00002 0.00020 2.11900 A17 2.11605 -0.00002 -0.00009 -0.00001 -0.00010 2.11595 A18 2.04833 -0.00002 -0.00013 0.00002 -0.00011 2.04823 A19 2.11921 -0.00003 -0.00008 -0.00008 -0.00016 2.11905 A20 2.11585 0.00002 0.00006 0.00004 0.00010 2.11595 A21 2.04812 0.00001 0.00002 0.00004 0.00006 2.04819 D1 0.00002 0.00000 0.00010 -0.00011 -0.00001 0.00001 D2 -3.14139 0.00000 -0.00016 -0.00013 -0.00029 3.14150 D3 -3.14112 -0.00001 -0.00013 -0.00019 -0.00033 -3.14144 D4 0.00065 -0.00001 -0.00040 -0.00021 -0.00061 0.00005 D5 0.00019 0.00000 0.00010 -0.00027 -0.00016 0.00003 D6 -3.14102 -0.00001 -0.00011 -0.00042 -0.00054 -3.14156 D7 3.14134 0.00001 0.00034 -0.00019 0.00015 3.14149 D8 0.00012 0.00000 0.00012 -0.00034 -0.00023 -0.00010 D9 2.10705 0.00000 -0.00095 0.00026 -0.00069 2.10636 D10 -1.03472 0.00000 -0.00069 0.00027 -0.00042 -1.03514 D11 -2.10649 0.00000 -0.00095 0.00025 -0.00070 -2.10719 D12 1.03493 0.00000 -0.00070 0.00026 -0.00044 1.03450 D13 0.00035 0.00000 -0.00102 0.00024 -0.00079 -0.00044 D14 -3.14141 0.00000 -0.00077 0.00025 -0.00052 3.14125 D15 -2.10630 0.00000 -0.00044 -0.00072 -0.00117 -2.10746 D16 1.03493 0.00000 -0.00023 -0.00057 -0.00081 1.03413 D17 0.00042 0.00000 -0.00042 -0.00074 -0.00115 -0.00074 D18 -3.14154 0.00001 -0.00020 -0.00059 -0.00079 3.14085 D19 2.10729 -0.00001 -0.00046 -0.00074 -0.00120 2.10609 D20 -1.03467 0.00000 -0.00025 -0.00059 -0.00084 -1.03551 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-2.416457D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496133 -4.367097 0.451186 2 1 0 1.025334 -3.578816 0.835691 3 6 0 2.489055 -5.730987 0.947278 4 1 0 2.508685 -6.464429 1.767712 5 1 0 3.152400 -6.110919 0.155412 6 1 0 2.938420 -4.806818 1.329289 7 6 0 -1.325134 -2.747360 0.080160 8 1 0 -2.243692 -2.747605 0.686529 9 1 0 -0.651722 -1.999002 0.514237 10 1 0 -1.599137 -2.392852 -0.925164 11 6 0 1.104789 -5.559349 0.432255 12 6 0 -0.743002 -4.113908 0.012210 13 1 0 0.607239 -6.437500 0.040735 14 1 0 -1.361208 -4.897642 -0.406788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024346 0.000000 3 C 2.465369 2.605143 0.000000 4 H 3.190989 3.375760 1.100652 0.000000 5 H 3.191262 3.376201 1.100649 1.771680 0.000000 6 H 2.632335 2.326268 1.096335 1.767643 1.767612 7 C 2.465405 2.605158 4.919549 5.600233 5.600670 8 H 3.191360 3.376343 5.600665 6.129342 6.380578 9 H 2.632379 2.326298 4.896909 5.612434 5.613195 10 H 3.190946 3.375644 5.600223 6.379931 6.129337 11 C 1.338763 2.022766 1.486909 2.138584 2.138594 12 C 1.338753 2.022735 3.733027 4.379521 4.379808 13 H 2.113618 2.996470 2.205043 2.568789 2.568590 14 H 2.113601 2.996438 4.165631 4.707371 4.707522 6 7 8 9 10 6 H 0.000000 7 C 4.896896 0.000000 8 H 5.613179 1.100650 0.000000 9 H 4.630039 1.096334 1.767614 0.000000 10 H 5.612416 1.100649 1.771681 1.767651 0.000000 11 C 2.175586 3.733066 4.379827 3.970909 4.379555 12 C 3.970855 1.486926 2.138589 2.175590 2.138614 13 H 3.123124 4.165663 4.707460 4.637828 4.707465 14 H 4.637781 2.205024 2.568420 3.123103 2.568910 11 12 13 14 11 C 0.000000 12 C 2.383290 0.000000 13 H 1.082587 2.687572 0.000000 14 H 2.687562 1.082579 2.538941 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000009 -0.137435 0.000098 2 1 0 -0.000003 -1.161781 0.000105 3 6 0 2.459765 -0.303695 -0.000046 4 1 0 3.064414 -0.057396 -0.886144 5 1 0 3.064915 -0.056782 0.885535 6 1 0 2.315001 -1.390430 0.000400 7 6 0 -2.459784 -0.303686 -0.000039 8 1 0 -3.064928 -0.056559 -0.885568 9 1 0 -2.315038 -1.390422 -0.000733 10 1 0 -3.064422 -0.057562 0.886113 11 6 0 1.191654 0.472703 0.000029 12 6 0 -1.191636 0.472682 0.000007 13 1 0 1.269474 1.552489 -0.000067 14 1 0 -1.269467 1.552460 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9328972 2.1563369 2.0283402 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 114.3770560573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000010 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223572416918E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007872 -0.000011245 0.000005285 2 1 0.000004152 -0.000000867 -0.000002541 3 6 0.000005294 -0.000002854 0.000000021 4 1 0.000001291 0.000000791 -0.000000331 5 1 -0.000000322 -0.000000719 -0.000000306 6 1 -0.000002103 0.000001341 0.000000408 7 6 0.000003660 -0.000004765 0.000000550 8 1 0.000000460 -0.000000013 -0.000000916 9 1 0.000001880 -0.000000743 -0.000000786 10 1 0.000000722 -0.000000238 0.000001016 11 6 0.000004078 0.000000315 0.000002485 12 6 -0.000015557 0.000013562 -0.000004375 13 1 0.000003214 0.000005675 0.000000082 14 1 0.000001102 -0.000000241 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015557 RMS 0.000004479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018905 RMS 0.000004282 Search for a local minimum. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -2.88D-08 DEPred=-2.42D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.07D-03 DXMaxT set to 2.32D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00010 0.00011 0.00991 0.01291 0.01438 Eigenvalues --- 0.01750 0.03937 0.04673 0.04744 0.04819 Eigenvalues --- 0.04887 0.07960 0.10945 0.11599 0.11958 Eigenvalues --- 0.12543 0.13164 0.13445 0.13561 0.14462 Eigenvalues --- 0.16400 0.20914 0.23023 0.27550 0.27675 Eigenvalues --- 0.27789 0.27873 0.28892 0.29361 0.30345 Eigenvalues --- 0.33334 0.35038 0.38873 0.42892 0.69025 Eigenvalues --- 0.90205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.76487726D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09265 -0.03066 -0.10926 0.05669 -0.00943 Iteration 1 RMS(Cart)= 0.00023137 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93573 0.00000 0.00000 0.00001 0.00001 1.93575 R2 2.52989 0.00000 0.00000 -0.00001 0.00000 2.52989 R3 2.52988 0.00001 0.00000 0.00001 0.00001 2.52989 R4 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R5 2.07992 0.00000 0.00000 0.00000 0.00000 2.07993 R6 2.07177 0.00000 0.00000 0.00000 0.00000 2.07177 R7 2.80985 0.00000 0.00000 0.00001 0.00002 2.80987 R8 2.07993 0.00000 0.00000 0.00000 0.00000 2.07992 R9 2.07177 0.00000 0.00000 0.00000 0.00001 2.07178 R10 2.07993 0.00000 0.00000 0.00000 0.00000 2.07992 R11 2.80988 -0.00001 -0.00001 -0.00001 -0.00002 2.80986 R12 2.04579 -0.00001 0.00000 -0.00001 -0.00001 2.04578 R13 2.04578 0.00000 -0.00001 0.00000 -0.00001 2.04577 A1 2.04402 -0.00001 -0.00002 -0.00002 -0.00004 2.04398 A2 2.04398 -0.00001 -0.00001 -0.00002 -0.00002 2.04396 A3 2.19518 0.00002 0.00002 0.00004 0.00006 2.19525 A4 1.87079 0.00000 0.00000 0.00001 0.00000 1.87079 A5 1.86992 0.00000 0.00003 -0.00003 0.00000 1.86992 A6 1.93020 0.00000 0.00002 0.00000 0.00002 1.93022 A7 1.86988 0.00000 -0.00002 0.00003 0.00001 1.86989 A8 1.93021 0.00000 -0.00002 0.00000 -0.00002 1.93020 A9 1.98774 0.00000 -0.00001 -0.00001 -0.00002 1.98772 A10 1.86988 0.00000 0.00002 0.00001 0.00002 1.86990 A11 1.87079 0.00000 0.00000 0.00000 -0.00001 1.87079 A12 1.93019 0.00000 0.00002 0.00000 0.00002 1.93021 A13 1.86994 0.00000 -0.00002 0.00000 -0.00002 1.86991 A14 1.98773 0.00000 -0.00001 0.00000 -0.00002 1.98771 A15 1.93022 0.00000 0.00000 0.00000 0.00000 1.93022 A16 2.11900 0.00000 0.00002 0.00000 0.00002 2.11902 A17 2.11595 0.00000 -0.00001 0.00000 0.00000 2.11595 A18 2.04823 0.00000 -0.00001 0.00000 -0.00001 2.04822 A19 2.11905 -0.00001 -0.00003 -0.00002 -0.00005 2.11900 A20 2.11595 0.00000 0.00000 0.00000 0.00000 2.11595 A21 2.04819 0.00001 0.00003 0.00002 0.00005 2.04823 D1 0.00001 0.00000 0.00005 -0.00002 0.00002 0.00003 D2 3.14150 0.00000 -0.00006 0.00008 0.00003 3.14153 D3 -3.14144 0.00000 -0.00001 -0.00006 -0.00008 -3.14152 D4 0.00005 0.00000 -0.00012 0.00004 -0.00007 -0.00003 D5 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 D6 -3.14156 0.00000 -0.00004 0.00005 0.00002 -3.14154 D7 3.14149 0.00000 0.00005 0.00005 0.00010 3.14159 D8 -0.00010 0.00000 0.00002 0.00009 0.00012 0.00001 D9 2.10636 0.00000 -0.00078 0.00079 0.00001 2.10637 D10 -1.03514 0.00000 -0.00068 0.00069 0.00000 -1.03513 D11 -2.10719 0.00000 -0.00078 0.00079 0.00001 -2.10718 D12 1.03450 0.00000 -0.00068 0.00069 0.00001 1.03451 D13 -0.00044 0.00000 -0.00082 0.00083 0.00000 -0.00043 D14 3.14125 0.00000 -0.00072 0.00073 0.00000 3.14125 D15 -2.10746 0.00000 0.00061 -0.00008 0.00054 -2.10693 D16 1.03413 0.00000 0.00064 -0.00012 0.00052 1.03465 D17 -0.00074 0.00000 0.00064 -0.00007 0.00057 -0.00016 D18 3.14085 0.00000 0.00067 -0.00011 0.00056 3.14141 D19 2.10609 0.00000 0.00061 -0.00008 0.00053 2.10662 D20 -1.03551 0.00000 0.00064 -0.00012 0.00052 -1.03499 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.294767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0243 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3388 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3388 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4869 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0963 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1006 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4869 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,11) 117.1137 -DE/DX = 0.0 ! ! A2 A(2,1,12) 117.1116 -DE/DX = 0.0 ! ! A3 A(11,1,12) 125.7747 -DE/DX = 0.0 ! ! A4 A(4,3,5) 107.1883 -DE/DX = 0.0 ! ! A5 A(4,3,6) 107.1385 -DE/DX = 0.0 ! ! A6 A(4,3,11) 110.5921 -DE/DX = 0.0 ! ! A7 A(5,3,6) 107.136 -DE/DX = 0.0 ! ! A8 A(5,3,11) 110.5931 -DE/DX = 0.0 ! ! A9 A(6,3,11) 113.8892 -DE/DX = 0.0 ! ! A10 A(8,7,9) 107.1361 -DE/DX = 0.0 ! ! A11 A(8,7,10) 107.1885 -DE/DX = 0.0 ! ! A12 A(8,7,12) 110.5915 -DE/DX = 0.0 ! ! A13 A(9,7,10) 107.1394 -DE/DX = 0.0 ! ! A14 A(9,7,12) 113.8884 -DE/DX = 0.0 ! ! A15 A(10,7,12) 110.5936 -DE/DX = 0.0 ! ! A16 A(1,11,3) 121.41 -DE/DX = 0.0 ! ! A17 A(1,11,13) 121.2352 -DE/DX = 0.0 ! ! A18 A(3,11,13) 117.3548 -DE/DX = 0.0 ! ! A19 A(1,12,7) 121.4125 -DE/DX = 0.0 ! ! A20 A(1,12,14) 121.235 -DE/DX = 0.0 ! ! A21 A(7,12,14) 117.3524 -DE/DX = 0.0 ! ! D1 D(2,1,11,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) 179.9948 -DE/DX = 0.0 ! ! D3 D(12,1,11,3) -179.9915 -DE/DX = 0.0 ! ! D4 D(12,1,11,13) 0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,12,7) 0.0018 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) -179.998 -DE/DX = 0.0 ! ! D7 D(11,1,12,7) 179.9939 -DE/DX = 0.0 ! ! D8 D(11,1,12,14) -0.006 -DE/DX = 0.0 ! ! D9 D(4,3,11,1) 120.6855 -DE/DX = 0.0 ! ! D10 D(4,3,11,13) -59.3089 -DE/DX = 0.0 ! ! D11 D(5,3,11,1) -120.7333 -DE/DX = 0.0 ! ! D12 D(5,3,11,13) 59.2723 -DE/DX = 0.0 ! ! D13 D(6,3,11,1) -0.0251 -DE/DX = 0.0 ! ! D14 D(6,3,11,13) 179.9804 -DE/DX = 0.0 ! ! D15 D(8,7,12,1) -120.7488 -DE/DX = 0.0 ! ! D16 D(8,7,12,14) 59.251 -DE/DX = 0.0 ! ! D17 D(9,7,12,1) -0.0424 -DE/DX = 0.0 ! ! D18 D(9,7,12,14) 179.9575 -DE/DX = 0.0 ! ! D19 D(10,7,12,1) 120.6699 -DE/DX = 0.0 ! ! D20 D(10,7,12,14) -59.3302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496133 -4.367097 0.451186 2 1 0 1.025334 -3.578816 0.835691 3 6 0 2.489055 -5.730987 0.947278 4 1 0 2.508685 -6.464429 1.767712 5 1 0 3.152400 -6.110919 0.155412 6 1 0 2.938420 -4.806818 1.329289 7 6 0 -1.325134 -2.747360 0.080160 8 1 0 -2.243692 -2.747605 0.686529 9 1 0 -0.651722 -1.999002 0.514237 10 1 0 -1.599137 -2.392852 -0.925164 11 6 0 1.104789 -5.559349 0.432255 12 6 0 -0.743002 -4.113908 0.012210 13 1 0 0.607239 -6.437500 0.040735 14 1 0 -1.361208 -4.897642 -0.406788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024346 0.000000 3 C 2.465369 2.605143 0.000000 4 H 3.190989 3.375760 1.100652 0.000000 5 H 3.191262 3.376201 1.100649 1.771680 0.000000 6 H 2.632335 2.326268 1.096335 1.767643 1.767612 7 C 2.465405 2.605158 4.919549 5.600233 5.600670 8 H 3.191360 3.376343 5.600665 6.129342 6.380578 9 H 2.632379 2.326298 4.896909 5.612434 5.613195 10 H 3.190946 3.375644 5.600223 6.379931 6.129337 11 C 1.338763 2.022766 1.486909 2.138584 2.138594 12 C 1.338753 2.022735 3.733027 4.379521 4.379808 13 H 2.113618 2.996470 2.205043 2.568789 2.568590 14 H 2.113601 2.996438 4.165631 4.707371 4.707522 6 7 8 9 10 6 H 0.000000 7 C 4.896896 0.000000 8 H 5.613179 1.100650 0.000000 9 H 4.630039 1.096334 1.767614 0.000000 10 H 5.612416 1.100649 1.771681 1.767651 0.000000 11 C 2.175586 3.733066 4.379827 3.970909 4.379555 12 C 3.970855 1.486926 2.138589 2.175590 2.138614 13 H 3.123124 4.165663 4.707460 4.637828 4.707465 14 H 4.637781 2.205024 2.568420 3.123103 2.568910 11 12 13 14 11 C 0.000000 12 C 2.383290 0.000000 13 H 1.082587 2.687572 0.000000 14 H 2.687562 1.082579 2.538941 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000009 -0.137435 0.000098 2 1 0 -0.000003 -1.161781 0.000105 3 6 0 2.459765 -0.303695 -0.000046 4 1 0 3.064414 -0.057396 -0.886144 5 1 0 3.064915 -0.056782 0.885535 6 1 0 2.315001 -1.390430 0.000400 7 6 0 -2.459784 -0.303686 -0.000039 8 1 0 -3.064928 -0.056559 -0.885568 9 1 0 -2.315038 -1.390422 -0.000733 10 1 0 -3.064422 -0.057562 0.886113 11 6 0 1.191654 0.472703 0.000029 12 6 0 -1.191636 0.472682 0.000007 13 1 0 1.269474 1.552489 -0.000067 14 1 0 -1.269467 1.552460 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9328972 2.1563369 2.0283402 ********************************************************************** 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 -- -1.19409 -0.98898 -0.93061 -0.78814 -0.78776 Alpha occ. eigenvalues -- -0.61356 -0.59687 -0.54333 -0.51086 -0.50851 Alpha occ. eigenvalues -- -0.47534 -0.46599 -0.46048 -0.45450 -0.26370 Alpha virt. eigenvalues -- 0.03969 0.10555 0.16348 0.16864 0.20054 Alpha virt. eigenvalues -- 0.20657 0.21695 0.21754 0.22043 0.23369 Alpha virt. eigenvalues -- 0.24458 0.24682 0.24994 0.25761 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19409 -0.98898 -0.93061 -0.78814 -0.78776 1 1 N 1S 0.76830 0.00000 -0.19922 -0.15839 0.00035 2 1PX -0.00001 0.31134 0.00000 0.00104 0.48935 3 1PY 0.03691 0.00000 -0.02983 0.55358 -0.00117 4 1PZ -0.00002 0.00000 0.00000 -0.00003 0.00000 5 2 H 1S 0.27467 0.00000 -0.03191 -0.39151 0.00083 6 3 C 1S 0.09283 0.42633 0.49557 -0.05375 -0.28856 7 1PX -0.06453 -0.07081 0.00722 -0.03744 -0.19241 8 1PY 0.00707 0.03144 0.01408 0.11151 0.07743 9 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 10 4 H 1S 0.02877 0.17768 0.22852 -0.01855 -0.18143 11 5 H 1S 0.02876 0.17768 0.22852 -0.01853 -0.18144 12 6 H 1S 0.05033 0.18647 0.22058 -0.09263 -0.16316 13 7 C 1S 0.09282 -0.42630 0.49560 -0.05253 0.28878 14 1PX 0.06453 -0.07081 -0.00721 0.03663 -0.19256 15 1PY 0.00707 -0.03144 0.01408 0.11118 -0.07790 16 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 17 8 H 1S 0.02876 -0.17767 0.22854 -0.01775 0.18152 18 9 H 1S 0.05032 -0.18646 0.22060 -0.09194 0.16355 19 10 H 1S 0.02877 -0.17767 0.22853 -0.01780 0.18150 20 11 C 1S 0.30987 0.36650 0.14664 0.31586 0.33128 21 1PX -0.18745 0.08072 0.23062 -0.07169 -0.18427 22 1PY -0.10105 -0.09872 -0.03369 0.23250 -0.03468 23 1PZ 0.00001 0.00000 -0.00002 -0.00001 0.00001 24 12 C 1S 0.30988 -0.36649 0.14665 0.31445 -0.33262 25 1PX 0.18746 0.08071 -0.23063 0.07091 -0.18457 26 1PY -0.10105 0.09871 -0.03369 0.23265 0.03369 27 1PZ 0.00001 0.00000 -0.00001 -0.00001 -0.00002 28 13 H 1S 0.08981 0.12372 0.06642 0.27105 0.12564 29 14 H 1S 0.08981 -0.12372 0.06643 0.27052 -0.12679 6 7 8 9 10 O O O O O Eigenvalues -- -0.61356 -0.59687 -0.54333 -0.51086 -0.50851 1 1 N 1S -0.00001 0.09640 0.00002 0.00008 -0.11206 2 1PX -0.33652 -0.00001 -0.00002 -0.00001 0.00000 3 1PY -0.00001 0.41951 0.00000 -0.00007 0.15300 4 1PZ -0.00002 0.00001 0.49928 0.00000 0.00000 5 2 H 1S 0.00001 -0.28161 0.00001 0.00006 -0.15155 6 3 C 1S -0.02881 0.08506 0.00000 0.00000 0.01344 7 1PX 0.02208 0.25799 0.00004 0.00018 -0.42912 8 1PY 0.28708 -0.25743 0.00004 0.00015 -0.26204 9 1PZ -0.00003 0.00000 0.39264 -0.52785 -0.00022 10 4 H 1S 0.03809 0.09587 -0.21704 0.30525 -0.20561 11 5 H 1S 0.03816 0.09586 0.21695 -0.30488 -0.20611 12 6 H 1S -0.20173 0.18076 0.00008 -0.00028 0.23681 13 7 C 1S 0.02881 0.08506 0.00001 0.00001 0.01344 14 1PX 0.02208 -0.25799 -0.00004 -0.00029 0.42914 15 1PY -0.28707 -0.25743 0.00005 0.00022 -0.26208 16 1PZ 0.00000 0.00000 0.39263 0.52786 0.00037 17 8 H 1S -0.03821 0.09582 -0.21689 -0.30481 -0.20625 18 9 H 1S 0.20172 0.18077 -0.00021 -0.00043 0.23684 19 10 H 1S -0.03804 0.09590 0.21709 0.30533 -0.20550 20 11 C 1S 0.16296 -0.19968 0.00002 -0.00007 0.10239 21 1PX 0.23873 -0.32240 0.00004 -0.00004 0.06348 22 1PY 0.36775 -0.06426 0.00006 0.00008 -0.22822 23 1PZ -0.00005 0.00004 0.35641 -0.18772 -0.00009 24 12 C 1S -0.16295 -0.19969 -0.00001 -0.00006 0.10240 25 1PX 0.23872 0.32242 -0.00003 0.00002 -0.06349 26 1PY -0.36774 -0.06427 0.00000 0.00009 -0.22822 27 1PZ 0.00002 0.00004 0.35641 0.18772 0.00013 28 13 H 1S 0.31188 -0.16920 0.00003 0.00003 -0.10037 29 14 H 1S -0.31186 -0.16922 -0.00001 0.00002 -0.10036 11 12 13 14 15 O O O O O Eigenvalues -- -0.47534 -0.46599 -0.46048 -0.45450 -0.26370 1 1 N 1S 0.00000 0.00002 -0.06236 0.00003 0.00000 2 1PX 0.28011 0.07526 0.00000 -0.00004 0.00000 3 1PY -0.00002 0.00006 -0.23191 0.00008 -0.00001 4 1PZ 0.00002 0.00018 0.00014 0.60167 0.00001 5 2 H 1S 0.00003 -0.00006 0.24420 -0.00006 0.00000 6 3 C 1S -0.03246 0.03178 -0.04863 0.00001 0.00000 7 1PX 0.47411 -0.00072 0.06383 -0.00008 -0.00001 8 1PY 0.05865 0.42907 -0.35787 -0.00006 -0.00001 9 1PZ -0.00006 -0.00011 -0.00012 -0.36958 -0.11245 10 4 H 1S 0.18857 0.08888 -0.06015 0.23381 0.11194 11 5 H 1S 0.18868 0.08893 -0.06043 -0.23375 -0.11188 12 6 H 1S -0.11121 -0.32153 0.26171 -0.00006 -0.00005 13 7 C 1S 0.03245 -0.03176 -0.04866 0.00002 0.00000 14 1PX 0.47407 -0.00072 -0.06393 0.00004 -0.00001 15 1PY -0.05871 -0.42886 -0.35809 0.00017 -0.00001 16 1PZ 0.00004 -0.00005 0.00000 -0.36958 0.11245 17 8 H 1S -0.18875 -0.08898 -0.06042 0.23372 -0.11186 18 9 H 1S 0.11124 0.32138 0.26187 0.00006 -0.00009 19 10 H 1S -0.18850 -0.08874 -0.06019 -0.23384 0.11195 20 11 C 1S -0.02772 -0.05634 -0.00625 0.00003 0.00001 21 1PX -0.35225 0.12321 -0.05552 0.00001 0.00005 22 1PY 0.13814 -0.32781 0.37928 0.00002 0.00004 23 1PZ 0.00002 0.00009 0.00002 0.27037 0.67994 24 12 C 1S 0.02771 0.05633 -0.00623 -0.00001 0.00001 25 1PX -0.35223 0.12318 0.05565 -0.00006 0.00005 26 1PY -0.13806 0.32762 0.37948 -0.00015 -0.00003 27 1PZ 0.00000 0.00009 0.00008 0.27038 -0.67993 28 13 H 1S 0.06378 -0.25944 0.28956 0.00000 0.00000 29 14 H 1S -0.06372 0.25928 0.28972 -0.00012 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.03969 0.10555 0.16348 0.16864 0.20054 1 1 N 1S 0.00006 0.56245 -0.01787 -0.00001 -0.01116 2 1PX 0.00000 0.00001 0.00006 0.21107 0.00001 3 1PY 0.00003 0.01658 0.25587 -0.00011 0.31393 4 1PZ 0.62222 -0.00009 -0.00002 0.00000 0.00000 5 2 H 1S -0.00005 -0.45660 0.32289 -0.00012 0.31163 6 3 C 1S 0.00001 0.04221 0.14016 -0.14517 -0.07464 7 1PX -0.00002 -0.03742 -0.34945 0.40296 0.30896 8 1PY 0.00001 0.01438 0.24501 -0.18701 0.18157 9 1PZ 0.01331 0.00001 0.00002 -0.00004 -0.00009 10 4 H 1S -0.07591 -0.05304 0.03143 -0.09077 -0.17486 11 5 H 1S 0.07587 -0.05311 0.03140 -0.09079 -0.17498 12 6 H 1S 0.00004 0.04902 0.09005 -0.01013 0.29108 13 7 C 1S 0.00001 0.04222 0.14028 0.14506 -0.07462 14 1PX 0.00001 0.03744 0.34978 0.40269 -0.30892 15 1PY -0.00001 0.01439 0.24516 0.18680 0.18149 16 1PZ 0.01331 -0.00001 0.00003 0.00001 0.00004 17 8 H 1S -0.07586 -0.05311 0.03146 0.09078 -0.17502 18 9 H 1S -0.00006 0.04901 0.09006 0.01005 0.29097 19 10 H 1S 0.07591 -0.05303 0.03149 0.09073 -0.17473 20 11 C 1S -0.00004 -0.24099 -0.25058 0.10913 0.14196 21 1PX 0.00001 0.35578 -0.18112 0.45157 0.22564 22 1PY -0.00001 0.20185 0.29933 -0.15883 0.05163 23 1PZ -0.54288 0.00002 0.00001 -0.00002 -0.00002 24 12 C 1S -0.00002 -0.24099 -0.25069 -0.10892 0.14196 25 1PX 0.00000 -0.35575 0.18146 0.45145 -0.22563 26 1PY 0.00000 0.20186 0.29947 0.15858 0.05160 27 1PZ -0.54289 0.00001 0.00000 0.00002 -0.00003 28 13 H 1S 0.00001 0.02508 -0.13268 0.04428 -0.22033 29 14 H 1S 0.00000 0.02508 -0.13272 -0.04417 -0.22029 21 22 23 24 25 V V V V V Eigenvalues -- 0.20657 0.21695 0.21754 0.22043 0.23369 1 1 N 1S 0.00000 0.00001 0.00000 -0.03626 0.00000 2 1PX -0.16961 -0.00001 0.00000 0.00002 0.59546 3 1PY 0.00003 0.00000 -0.00001 -0.36525 0.00003 4 1PZ 0.00001 0.00001 0.03947 0.00002 0.00001 5 2 H 1S 0.00003 -0.00003 -0.00002 -0.34433 0.00003 6 3 C 1S 0.03729 0.00002 -0.00002 -0.05372 0.00113 7 1PX -0.12374 -0.00007 0.00008 0.02493 -0.19588 8 1PY -0.41264 -0.00004 0.00006 0.35928 -0.01048 9 1PZ 0.00007 -0.45678 0.45733 -0.00006 0.00003 10 4 H 1S 0.15630 -0.38002 0.37762 -0.06426 0.08632 11 5 H 1S 0.15651 0.37988 -0.37750 -0.06438 0.08636 12 6 H 1S -0.45953 0.00012 -0.00009 0.37503 -0.04418 13 7 C 1S -0.03730 0.00000 0.00000 -0.05373 -0.00114 14 1PX -0.12382 0.00002 0.00001 -0.02494 -0.19586 15 1PY 0.41267 -0.00004 -0.00001 0.35928 0.01048 16 1PZ 0.00006 0.45694 0.45717 0.00000 0.00003 17 8 H 1S -0.15665 0.37997 0.37730 -0.06450 -0.08635 18 9 H 1S 0.45959 0.00023 0.00026 0.37504 0.04418 19 10 H 1S -0.15626 -0.38020 -0.37755 -0.06416 -0.08632 20 11 C 1S 0.04866 -0.00001 0.00002 -0.03842 -0.41467 21 1PX -0.02912 0.00000 -0.00001 -0.23651 0.20246 22 1PY -0.13919 0.00000 -0.00001 -0.10643 0.15409 23 1PZ 0.00000 0.04952 -0.07172 0.00003 -0.00002 24 12 C 1S -0.04863 -0.00004 -0.00003 -0.03839 0.41466 25 1PX -0.02918 0.00000 0.00001 0.23651 0.20244 26 1PY 0.13919 -0.00002 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10 H 1S 0.15705 -0.28527 0.27509 0.14669 20 11 C 1S -0.19560 -0.19125 -0.02365 -0.23158 21 1PX -0.13056 -0.06104 -0.02226 0.15971 22 1PY -0.33735 -0.13819 0.21282 -0.26632 23 1PZ 0.00004 0.00002 -0.00001 0.00001 24 12 C 1S 0.19548 -0.19135 0.02356 -0.23162 25 1PX -0.13054 0.06111 -0.02225 -0.15969 26 1PY 0.33725 -0.13829 -0.21288 -0.26633 27 1PZ -0.00002 0.00001 0.00001 0.00000 28 13 H 1S 0.47557 0.26664 -0.15974 0.36133 29 14 H 1S -0.47540 0.26682 0.15986 0.36137 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.36159 2 1PX 0.00001 1.06755 3 1PY -0.03124 0.00000 1.12377 4 1PZ 0.00002 0.00000 0.00001 1.22257 5 2 H 1S 0.50800 0.00000 -0.80720 0.00001 0.78330 6 3 C 1S -0.01854 -0.01108 0.01650 0.00000 -0.01477 7 1PX 0.04766 0.01815 0.00932 0.00000 0.00905 8 1PY 0.02373 -0.00018 -0.00720 0.00000 -0.03461 9 1PZ -0.00001 0.00000 0.00000 -0.05266 0.00000 10 4 H 1S 0.03103 0.02641 0.01379 0.06465 -0.00561 11 5 H 1S 0.03105 0.02643 0.01379 -0.06463 -0.00561 12 6 H 1S -0.03220 -0.01870 -0.00890 -0.00002 0.04010 13 7 C 1S -0.01854 0.01108 0.01650 0.00000 -0.01477 14 1PX -0.04766 0.01815 -0.00931 0.00000 -0.00906 15 1PY 0.02373 0.00018 -0.00720 0.00000 -0.03461 16 1PZ 0.00000 0.00000 -0.00001 -0.05266 0.00000 17 8 H 1S 0.03107 -0.02644 0.01380 0.06461 -0.00562 18 9 H 1S -0.03220 0.01870 -0.00890 0.00005 0.04009 19 10 H 1S 0.03101 -0.02640 0.01378 -0.06467 -0.00560 20 11 C 1S 0.25721 0.41940 0.22974 -0.00001 -0.00752 21 1PX -0.42681 -0.46969 -0.33185 0.00006 0.07334 22 1PY -0.22409 -0.31440 -0.04767 0.00005 0.05519 23 1PZ 0.00004 0.00004 0.00004 0.68125 -0.00001 24 12 C 1S 0.25722 -0.41941 0.22974 -0.00003 -0.00752 25 1PX 0.42681 -0.46970 0.33184 -0.00007 -0.07333 26 1PY -0.22409 0.31440 -0.04767 0.00005 0.05518 27 1PZ 0.00006 -0.00006 0.00005 0.68125 -0.00002 28 13 H 1S -0.02050 -0.01267 -0.00455 0.00000 0.10025 29 14 H 1S -0.02050 0.01266 -0.00455 0.00000 0.10025 6 7 8 9 10 6 3 C 1S 1.06957 7 1PX 0.04392 1.05541 8 1PY -0.02371 0.07074 1.10524 9 1PZ -0.00001 0.00001 0.00001 1.16405 10 4 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0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.88249 22 1PY 0.00000 1.07640 23 1PZ 0.00000 0.00000 1.39536 24 12 C 1S 0.00000 0.00000 0.00000 1.08450 25 1PX 0.00000 0.00000 0.00000 0.00000 0.88250 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 1.07641 27 1PZ 0.00000 1.39535 28 13 H 1S 0.00000 0.00000 0.81646 29 14 H 1S 0.00000 0.00000 0.00000 0.81646 Gross orbital populations: 1 1 1 N 1S 1.36159 2 1PX 1.06755 3 1PY 1.12377 4 1PZ 1.22257 5 2 H 1S 0.78330 6 3 C 1S 1.06957 7 1PX 1.05541 8 1PY 1.10524 9 1PZ 1.16405 10 4 H 1S 0.85070 11 5 H 1S 0.85070 12 6 H 1S 0.86972 13 7 C 1S 1.06958 14 1PX 1.05540 15 1PY 1.10525 16 1PZ 1.16405 17 8 H 1S 0.85069 18 9 H 1S 0.86972 19 10 H 1S 0.85071 20 11 C 1S 1.08450 21 1PX 0.88249 22 1PY 1.07640 23 1PZ 1.39536 24 12 C 1S 1.08450 25 1PX 0.88250 26 1PY 1.07641 27 1PZ 1.39535 28 13 H 1S 0.81646 29 14 H 1S 0.81646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 4.775476 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783299 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.394282 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850701 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850696 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869720 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.394276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850693 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869720 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850705 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.438751 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.438758 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.816461 0.000000 14 H 0.000000 0.816463 Mulliken charges: 1 1 N 0.224524 2 H 0.216701 3 C -0.394282 4 H 0.149299 5 H 0.149304 6 H 0.130280 7 C -0.394276 8 H 0.149307 9 H 0.130280 10 H 0.149295 11 C -0.438751 12 C -0.438758 13 H 0.183539 14 H 0.183537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.441225 3 C 0.034601 7 C 0.034606 11 C -0.255211 12 C -0.255221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8660 Z= -0.0001 Tot= 1.8660 N-N= 1.143770560573D+02 E-N=-1.910021017719D+02 KE=-1.854184299124D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.194094 -1.031664 2 O -0.988983 -0.995708 3 O -0.930612 -0.940378 4 O -0.788145 -0.758410 5 O -0.787760 -0.761195 6 O -0.613557 -0.585676 7 O -0.596869 -0.560253 8 O -0.543327 -0.518834 9 O -0.510863 -0.514066 10 O -0.508514 -0.496571 11 O -0.475342 -0.436623 12 O -0.465989 -0.468913 13 O -0.460480 -0.463520 14 O -0.454495 -0.442940 15 O -0.263698 -0.296171 16 V 0.039692 -0.221224 17 V 0.105553 -0.221295 18 V 0.163482 -0.185401 19 V 0.168644 -0.147333 20 V 0.200537 -0.204845 21 V 0.206568 -0.211908 22 V 0.216948 -0.213915 23 V 0.217538 -0.212470 24 V 0.220425 -0.176809 25 V 0.233690 -0.131934 26 V 0.244575 -0.210868 27 V 0.246823 -0.230584 28 V 0.249943 -0.216406 29 V 0.257606 -0.184628 Total kinetic energy from orbitals=-1.854184299123D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|N,0.4961328366,-4.3670970508,0 .4511862394|H,1.025334366,-3.578816204,0.8356912003|C,2.4890548273,-5. 7309873429,0.9472782158|H,2.5086853264,-6.4644290516,1.7677120308|H,3. 1524004976,-6.1109187035,0.1554121774|H,2.9384199376,-4.8068180244,1.3 292889292|C,-1.3251344615,-2.7473602394,0.0801598301|H,-2.2436917734,- 2.7476046935,0.6865288707|H,-0.6517216848,-1.9990018922,0.5142373545|H ,-1.5991368282,-2.3928519007,-0.9251636109|C,1.1047892165,-5.559348770 5,0.4322551658|C,-0.74300194,-4.1139080986,0.0122099754|H,0.6072387423 ,-6.4374999356,0.0407347823|H,-1.3612076224,-4.8976421023,-0.406787910 7||Version=EM64W-G09RevD.01|State=1-A|HF=0.0223572|RMSD=5.376e-009|RMS F=4.479e-006|Dipole=0.3792595,0.564949,0.2755937|PG=C01 [X(C4H9N1)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:03:53 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.4961328366,-4.3670970508,0.4511862394 H,0,1.025334366,-3.578816204,0.8356912003 C,0,2.4890548273,-5.7309873429,0.9472782158 H,0,2.5086853264,-6.4644290516,1.7677120308 H,0,3.1524004976,-6.1109187035,0.1554121774 H,0,2.9384199376,-4.8068180244,1.3292889292 C,0,-1.3251344615,-2.7473602394,0.0801598301 H,0,-2.2436917734,-2.7476046935,0.6865288707 H,0,-0.6517216848,-1.9990018922,0.5142373545 H,0,-1.5991368282,-2.3928519007,-0.9251636109 C,0,1.1047892165,-5.5593487705,0.4322551658 C,0,-0.74300194,-4.1139080986,0.0122099754 H,0,0.6072387423,-6.4374999356,0.0407347823 H,0,-1.3612076224,-4.8976421023,-0.4067879107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0243 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.3388 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3388 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4869 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 117.1137 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 117.1116 calculate D2E/DX2 analytically ! ! A3 A(11,1,12) 125.7747 calculate D2E/DX2 analytically ! ! A4 A(4,3,5) 107.1883 calculate D2E/DX2 analytically ! ! A5 A(4,3,6) 107.1385 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 110.5921 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 107.136 calculate D2E/DX2 analytically ! ! A8 A(5,3,11) 110.5931 calculate D2E/DX2 analytically ! ! A9 A(6,3,11) 113.8892 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 107.1361 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 107.1885 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 110.5915 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 107.1394 calculate D2E/DX2 analytically ! ! A14 A(9,7,12) 113.8884 calculate D2E/DX2 analytically ! ! A15 A(10,7,12) 110.5936 calculate D2E/DX2 analytically ! ! A16 A(1,11,3) 121.41 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 121.2352 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 117.3548 calculate D2E/DX2 analytically ! ! A19 A(1,12,7) 121.4125 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 121.235 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 117.3524 calculate D2E/DX2 analytically ! ! D1 D(2,1,11,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(2,1,11,13) 179.9948 calculate D2E/DX2 analytically ! ! D3 D(12,1,11,3) -179.9915 calculate D2E/DX2 analytically ! ! D4 D(12,1,11,13) 0.0027 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,7) 0.0018 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,14) -179.998 calculate D2E/DX2 analytically ! ! D7 D(11,1,12,7) 179.9939 calculate D2E/DX2 analytically ! ! D8 D(11,1,12,14) -0.006 calculate D2E/DX2 analytically ! ! D9 D(4,3,11,1) 120.6855 calculate D2E/DX2 analytically ! ! D10 D(4,3,11,13) -59.3089 calculate D2E/DX2 analytically ! ! D11 D(5,3,11,1) -120.7333 calculate D2E/DX2 analytically ! ! D12 D(5,3,11,13) 59.2723 calculate D2E/DX2 analytically ! ! D13 D(6,3,11,1) -0.0251 calculate D2E/DX2 analytically ! ! D14 D(6,3,11,13) 179.9804 calculate D2E/DX2 analytically ! ! D15 D(8,7,12,1) -120.7488 calculate D2E/DX2 analytically ! ! D16 D(8,7,12,14) 59.251 calculate D2E/DX2 analytically ! ! D17 D(9,7,12,1) -0.0424 calculate D2E/DX2 analytically ! ! D18 D(9,7,12,14) 179.9575 calculate D2E/DX2 analytically ! ! D19 D(10,7,12,1) 120.6699 calculate D2E/DX2 analytically ! ! D20 D(10,7,12,14) -59.3302 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.496133 -4.367097 0.451186 2 1 0 1.025334 -3.578816 0.835691 3 6 0 2.489055 -5.730987 0.947278 4 1 0 2.508685 -6.464429 1.767712 5 1 0 3.152400 -6.110919 0.155412 6 1 0 2.938420 -4.806818 1.329289 7 6 0 -1.325134 -2.747360 0.080160 8 1 0 -2.243692 -2.747605 0.686529 9 1 0 -0.651722 -1.999002 0.514237 10 1 0 -1.599137 -2.392852 -0.925164 11 6 0 1.104789 -5.559349 0.432255 12 6 0 -0.743002 -4.113908 0.012210 13 1 0 0.607239 -6.437500 0.040735 14 1 0 -1.361208 -4.897642 -0.406788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024346 0.000000 3 C 2.465369 2.605143 0.000000 4 H 3.190989 3.375760 1.100652 0.000000 5 H 3.191262 3.376201 1.100649 1.771680 0.000000 6 H 2.632335 2.326268 1.096335 1.767643 1.767612 7 C 2.465405 2.605158 4.919549 5.600233 5.600670 8 H 3.191360 3.376343 5.600665 6.129342 6.380578 9 H 2.632379 2.326298 4.896909 5.612434 5.613195 10 H 3.190946 3.375644 5.600223 6.379931 6.129337 11 C 1.338763 2.022766 1.486909 2.138584 2.138594 12 C 1.338753 2.022735 3.733027 4.379521 4.379808 13 H 2.113618 2.996470 2.205043 2.568789 2.568590 14 H 2.113601 2.996438 4.165631 4.707371 4.707522 6 7 8 9 10 6 H 0.000000 7 C 4.896896 0.000000 8 H 5.613179 1.100650 0.000000 9 H 4.630039 1.096334 1.767614 0.000000 10 H 5.612416 1.100649 1.771681 1.767651 0.000000 11 C 2.175586 3.733066 4.379827 3.970909 4.379555 12 C 3.970855 1.486926 2.138589 2.175590 2.138614 13 H 3.123124 4.165663 4.707460 4.637828 4.707465 14 H 4.637781 2.205024 2.568420 3.123103 2.568910 11 12 13 14 11 C 0.000000 12 C 2.383290 0.000000 13 H 1.082587 2.687572 0.000000 14 H 2.687562 1.082579 2.538941 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000009 -0.137435 0.000098 2 1 0 -0.000003 -1.161781 0.000105 3 6 0 2.459765 -0.303695 -0.000046 4 1 0 3.064414 -0.057396 -0.886144 5 1 0 3.064915 -0.056782 0.885535 6 1 0 2.315001 -1.390430 0.000400 7 6 0 -2.459784 -0.303686 -0.000039 8 1 0 -3.064928 -0.056559 -0.885568 9 1 0 -2.315038 -1.390422 -0.000733 10 1 0 -3.064422 -0.057562 0.886113 11 6 0 1.191654 0.472703 0.000029 12 6 0 -1.191636 0.472682 0.000007 13 1 0 1.269474 1.552489 -0.000067 14 1 0 -1.269467 1.552460 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9328972 2.1563369 2.0283402 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 0.000016883785 -0.259713726225 0.000185241500 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.000005919096 -2.195447398226 0.000198546722 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 4.648282036056 -0.573900496860 -0.000086773828 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 5.790902988055 -0.108463349447 -1.674570002303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 5.791850193556 -0.107302463790 1.673419434979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 4.374717394774 -2.627532279312 0.000756820984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -4.648318761921 -0.573883175086 -0.000073698676 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -5.791873848903 -0.106880443120 -1.673480078696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 -4.374787267970 -2.627517531028 -0.001385272789 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 19 - 19 -5.790917918392 -0.108777043126 1.674510978396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 20 - 23 2.251899206048 0.893279100720 0.000055621185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 -2.251865250042 0.893240225361 0.000013430815 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.398957685416 2.933779261569 -0.000126122104 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 -2.398944874779 2.933723405245 -0.000072472671 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 114.3770560573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\Trans\ring open.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) = 0.223572416914E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to 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=4.63D-01 Max=6.17D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.23D-02 Max=2.91D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.36D-02 Max=7.28D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.53D-03 Max=8.96D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.58D-04 Max=7.46D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.83D-05 Max=9.44D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.48D-06 Max=7.96D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 12 RMS=1.68D-07 Max=8.38D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-08 Max=6.90D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.06D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.52 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 -- -1.19409 -0.98898 -0.93061 -0.78814 -0.78776 Alpha occ. eigenvalues -- -0.61356 -0.59687 -0.54333 -0.51086 -0.50851 Alpha occ. eigenvalues -- -0.47534 -0.46599 -0.46048 -0.45450 -0.26370 Alpha virt. eigenvalues -- 0.03969 0.10555 0.16348 0.16864 0.20054 Alpha virt. eigenvalues -- 0.20657 0.21695 0.21754 0.22043 0.23369 Alpha virt. eigenvalues -- 0.24458 0.24682 0.24994 0.25761 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19409 -0.98898 -0.93061 -0.78814 -0.78776 1 1 N 1S 0.76830 0.00000 -0.19922 -0.15839 0.00035 2 1PX -0.00001 0.31134 0.00000 0.00104 0.48935 3 1PY 0.03691 0.00000 -0.02983 0.55358 -0.00117 4 1PZ -0.00002 0.00000 0.00000 -0.00003 0.00000 5 2 H 1S 0.27467 0.00000 -0.03191 -0.39151 0.00083 6 3 C 1S 0.09283 0.42633 0.49557 -0.05375 -0.28856 7 1PX -0.06453 -0.07081 0.00722 -0.03744 -0.19241 8 1PY 0.00707 0.03144 0.01408 0.11151 0.07743 9 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 10 4 H 1S 0.02877 0.17768 0.22852 -0.01855 -0.18143 11 5 H 1S 0.02876 0.17768 0.22852 -0.01853 -0.18144 12 6 H 1S 0.05033 0.18647 0.22058 -0.09263 -0.16316 13 7 C 1S 0.09282 -0.42630 0.49560 -0.05253 0.28878 14 1PX 0.06453 -0.07081 -0.00721 0.03663 -0.19256 15 1PY 0.00707 -0.03144 0.01408 0.11118 -0.07790 16 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 17 8 H 1S 0.02876 -0.17767 0.22854 -0.01775 0.18152 18 9 H 1S 0.05032 -0.18646 0.22060 -0.09194 0.16355 19 10 H 1S 0.02877 -0.17767 0.22853 -0.01780 0.18150 20 11 C 1S 0.30987 0.36650 0.14664 0.31586 0.33128 21 1PX -0.18745 0.08072 0.23062 -0.07169 -0.18427 22 1PY -0.10105 -0.09872 -0.03369 0.23250 -0.03468 23 1PZ 0.00001 0.00000 -0.00002 -0.00001 0.00001 24 12 C 1S 0.30988 -0.36649 0.14665 0.31445 -0.33262 25 1PX 0.18746 0.08071 -0.23063 0.07091 -0.18457 26 1PY -0.10105 0.09871 -0.03369 0.23265 0.03369 27 1PZ 0.00001 0.00000 -0.00001 -0.00001 -0.00002 28 13 H 1S 0.08981 0.12372 0.06642 0.27105 0.12564 29 14 H 1S 0.08981 -0.12372 0.06643 0.27052 -0.12679 6 7 8 9 10 O O O O O Eigenvalues -- -0.61356 -0.59687 -0.54333 -0.51086 -0.50851 1 1 N 1S -0.00001 0.09640 0.00002 0.00008 -0.11206 2 1PX -0.33652 -0.00001 -0.00002 -0.00001 0.00000 3 1PY -0.00001 0.41951 0.00000 -0.00007 0.15300 4 1PZ -0.00002 0.00001 0.49928 0.00000 0.00000 5 2 H 1S 0.00001 -0.28161 0.00001 0.00006 -0.15155 6 3 C 1S -0.02881 0.08506 0.00000 0.00000 0.01344 7 1PX 0.02208 0.25799 0.00004 0.00018 -0.42912 8 1PY 0.28708 -0.25743 0.00004 0.00015 -0.26204 9 1PZ -0.00003 0.00000 0.39264 -0.52785 -0.00022 10 4 H 1S 0.03809 0.09587 -0.21704 0.30525 -0.20561 11 5 H 1S 0.03816 0.09586 0.21695 -0.30488 -0.20611 12 6 H 1S -0.20173 0.18076 0.00008 -0.00028 0.23681 13 7 C 1S 0.02881 0.08506 0.00001 0.00001 0.01344 14 1PX 0.02208 -0.25799 -0.00004 -0.00029 0.42914 15 1PY -0.28707 -0.25743 0.00005 0.00022 -0.26208 16 1PZ 0.00000 0.00000 0.39263 0.52786 0.00037 17 8 H 1S -0.03821 0.09582 -0.21689 -0.30481 -0.20625 18 9 H 1S 0.20172 0.18077 -0.00021 -0.00043 0.23684 19 10 H 1S -0.03804 0.09590 0.21709 0.30533 -0.20550 20 11 C 1S 0.16296 -0.19968 0.00002 -0.00007 0.10239 21 1PX 0.23873 -0.32240 0.00004 -0.00004 0.06348 22 1PY 0.36775 -0.06426 0.00006 0.00008 -0.22822 23 1PZ -0.00005 0.00004 0.35641 -0.18772 -0.00009 24 12 C 1S -0.16295 -0.19969 -0.00001 -0.00006 0.10240 25 1PX 0.23872 0.32242 -0.00003 0.00002 -0.06349 26 1PY -0.36774 -0.06427 0.00000 0.00009 -0.22822 27 1PZ 0.00002 0.00004 0.35641 0.18772 0.00013 28 13 H 1S 0.31188 -0.16920 0.00003 0.00003 -0.10037 29 14 H 1S -0.31186 -0.16922 -0.00001 0.00002 -0.10036 11 12 13 14 15 O O O O O Eigenvalues -- -0.47534 -0.46599 -0.46048 -0.45450 -0.26370 1 1 N 1S 0.00000 0.00002 -0.06236 0.00003 0.00000 2 1PX 0.28011 0.07526 0.00000 -0.00004 0.00000 3 1PY -0.00002 0.00006 -0.23191 0.00008 -0.00001 4 1PZ 0.00002 0.00018 0.00014 0.60167 0.00001 5 2 H 1S 0.00003 -0.00006 0.24420 -0.00006 0.00000 6 3 C 1S -0.03246 0.03178 -0.04863 0.00001 0.00000 7 1PX 0.47411 -0.00072 0.06383 -0.00008 -0.00001 8 1PY 0.05865 0.42906 -0.35787 -0.00006 -0.00001 9 1PZ -0.00006 -0.00011 -0.00012 -0.36958 -0.11245 10 4 H 1S 0.18857 0.08888 -0.06015 0.23381 0.11194 11 5 H 1S 0.18868 0.08893 -0.06043 -0.23375 -0.11188 12 6 H 1S -0.11121 -0.32153 0.26171 -0.00006 -0.00005 13 7 C 1S 0.03245 -0.03176 -0.04866 0.00002 0.00000 14 1PX 0.47407 -0.00072 -0.06393 0.00004 -0.00001 15 1PY -0.05871 -0.42886 -0.35809 0.00017 -0.00001 16 1PZ 0.00004 -0.00005 0.00000 -0.36958 0.11245 17 8 H 1S -0.18875 -0.08898 -0.06042 0.23372 -0.11186 18 9 H 1S 0.11124 0.32138 0.26187 0.00006 -0.00009 19 10 H 1S -0.18850 -0.08874 -0.06019 -0.23384 0.11195 20 11 C 1S -0.02772 -0.05634 -0.00625 0.00003 0.00001 21 1PX -0.35225 0.12321 -0.05552 0.00001 0.00005 22 1PY 0.13814 -0.32781 0.37928 0.00002 0.00004 23 1PZ 0.00002 0.00009 0.00002 0.27037 0.67994 24 12 C 1S 0.02771 0.05633 -0.00623 -0.00001 0.00001 25 1PX -0.35223 0.12318 0.05565 -0.00006 0.00005 26 1PY -0.13806 0.32762 0.37948 -0.00015 -0.00003 27 1PZ 0.00000 0.00009 0.00008 0.27038 -0.67993 28 13 H 1S 0.06378 -0.25944 0.28956 0.00000 0.00000 29 14 H 1S -0.06372 0.25928 0.28972 -0.00012 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.03969 0.10555 0.16348 0.16864 0.20054 1 1 N 1S 0.00006 0.56245 -0.01787 -0.00001 -0.01116 2 1PX 0.00000 0.00001 0.00006 0.21107 0.00001 3 1PY 0.00003 0.01658 0.25587 -0.00011 0.31393 4 1PZ 0.62222 -0.00009 -0.00002 0.00000 0.00000 5 2 H 1S -0.00005 -0.45660 0.32289 -0.00012 0.31163 6 3 C 1S 0.00001 0.04221 0.14016 -0.14517 -0.07464 7 1PX -0.00002 -0.03742 -0.34945 0.40296 0.30896 8 1PY 0.00001 0.01438 0.24501 -0.18701 0.18157 9 1PZ 0.01331 0.00001 0.00002 -0.00004 -0.00009 10 4 H 1S -0.07591 -0.05304 0.03143 -0.09077 -0.17486 11 5 H 1S 0.07587 -0.05311 0.03140 -0.09079 -0.17498 12 6 H 1S 0.00004 0.04902 0.09005 -0.01013 0.29108 13 7 C 1S 0.00001 0.04222 0.14028 0.14506 -0.07462 14 1PX 0.00001 0.03744 0.34978 0.40269 -0.30892 15 1PY -0.00001 0.01439 0.24516 0.18680 0.18149 16 1PZ 0.01331 -0.00001 0.00003 0.00001 0.00004 17 8 H 1S -0.07586 -0.05311 0.03146 0.09078 -0.17502 18 9 H 1S -0.00006 0.04901 0.09006 0.01005 0.29097 19 10 H 1S 0.07591 -0.05303 0.03149 0.09073 -0.17473 20 11 C 1S -0.00004 -0.24099 -0.25058 0.10913 0.14196 21 1PX 0.00001 0.35578 -0.18112 0.45157 0.22564 22 1PY -0.00001 0.20185 0.29933 -0.15883 0.05163 23 1PZ -0.54288 0.00002 0.00001 -0.00002 -0.00002 24 12 C 1S -0.00002 -0.24099 -0.25069 -0.10892 0.14196 25 1PX 0.00000 -0.35575 0.18146 0.45145 -0.22563 26 1PY 0.00000 0.20186 0.29947 0.15858 0.05160 27 1PZ -0.54289 0.00001 0.00000 0.00002 -0.00003 28 13 H 1S 0.00001 0.02508 -0.13268 0.04428 -0.22033 29 14 H 1S 0.00000 0.02508 -0.13272 -0.04417 -0.22029 21 22 23 24 25 V V V V V Eigenvalues -- 0.20657 0.21695 0.21754 0.22043 0.23369 1 1 N 1S 0.00000 0.00001 0.00000 -0.03626 0.00000 2 1PX -0.16961 -0.00001 0.00000 0.00002 0.59546 3 1PY 0.00003 0.00000 -0.00001 -0.36525 0.00003 4 1PZ 0.00001 0.00001 0.03947 0.00002 0.00001 5 2 H 1S 0.00003 -0.00003 -0.00002 -0.34433 0.00003 6 3 C 1S 0.03729 0.00002 -0.00002 -0.05372 0.00113 7 1PX -0.12374 -0.00007 0.00008 0.02493 -0.19588 8 1PY -0.41264 -0.00004 0.00006 0.35928 -0.01048 9 1PZ 0.00007 -0.45678 0.45733 -0.00006 0.00003 10 4 H 1S 0.15630 -0.38002 0.37762 -0.06426 0.08632 11 5 H 1S 0.15651 0.37988 -0.37751 -0.06438 0.08636 12 6 H 1S -0.45953 0.00012 -0.00009 0.37503 -0.04418 13 7 C 1S -0.03730 0.00000 0.00000 -0.05373 -0.00114 14 1PX -0.12382 0.00002 0.00001 -0.02494 -0.19586 15 1PY 0.41267 -0.00004 -0.00001 0.35928 0.01048 16 1PZ 0.00006 0.45694 0.45716 0.00000 0.00003 17 8 H 1S -0.15665 0.37997 0.37730 -0.06450 -0.08635 18 9 H 1S 0.45959 0.00023 0.00026 0.37504 0.04418 19 10 H 1S -0.15626 -0.38020 -0.37755 -0.06416 -0.08632 20 11 C 1S 0.04866 -0.00001 0.00002 -0.03842 -0.41467 21 1PX -0.02912 0.00000 -0.00001 -0.23651 0.20246 22 1PY -0.13919 0.00000 -0.00001 -0.10643 0.15409 23 1PZ 0.00000 0.04952 -0.07172 0.00003 -0.00002 24 12 C 1S -0.04863 -0.00004 -0.00003 -0.03839 0.41466 25 1PX -0.02918 0.00000 0.00001 0.23651 0.20244 26 1PY 0.13919 -0.00002 -0.00003 -0.10645 -0.15407 27 1PZ -0.00003 -0.04954 -0.07170 0.00002 0.00002 28 13 H 1S 0.12605 0.00001 -0.00001 0.15200 0.17521 29 14 H 1S -0.12609 0.00005 0.00005 0.15200 -0.17522 26 27 28 29 V V V V Eigenvalues -- 0.24458 0.24682 0.24994 0.25761 1 1 N 1S -0.00001 -0.03023 0.00000 0.01353 2 1PX -0.13225 0.00001 0.14437 -0.00001 3 1PY 0.00005 0.12147 0.00004 0.35448 4 1PZ -0.00001 -0.00001 0.00000 -0.00002 5 2 H 1S 0.00004 0.12716 0.00004 0.25252 6 3 C 1S 0.15440 0.37815 0.43107 -0.24538 7 1PX 0.08991 0.13119 0.09303 -0.05191 8 1PY 0.12041 0.03128 -0.05738 0.03127 9 1PZ -0.00001 0.00000 0.00000 0.00000 10 4 H 1S -0.15722 -0.28512 -0.27516 0.14671 11 5 H 1S -0.15730 -0.28518 -0.27517 0.14671 12 6 H 1S 0.01775 -0.17170 -0.26191 0.13282 13 7 C 1S -0.15424 0.37838 -0.43095 -0.24532 14 1PX 0.08984 -0.13127 0.09300 0.05190 15 1PY -0.12039 0.03131 0.05739 0.03128 16 1PZ 0.00002 -0.00002 0.00000 -0.00002 17 8 H 1S 0.15720 -0.28538 0.27507 0.14666 18 9 H 1S -0.01781 -0.17179 0.26186 0.13280 19 10 H 1S 0.15705 -0.28527 0.27509 0.14669 20 11 C 1S -0.19560 -0.19125 -0.02365 -0.23158 21 1PX -0.13056 -0.06104 -0.02226 0.15971 22 1PY -0.33735 -0.13819 0.21282 -0.26632 23 1PZ 0.00004 0.00002 -0.00001 0.00001 24 12 C 1S 0.19548 -0.19135 0.02356 -0.23162 25 1PX -0.13054 0.06111 -0.02225 -0.15969 26 1PY 0.33725 -0.13829 -0.21288 -0.26633 27 1PZ -0.00002 0.00001 0.00001 0.00000 28 13 H 1S 0.47557 0.26664 -0.15974 0.36133 29 14 H 1S -0.47540 0.26682 0.15986 0.36137 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.36159 2 1PX 0.00001 1.06755 3 1PY -0.03124 0.00000 1.12377 4 1PZ 0.00002 0.00000 0.00001 1.22257 5 2 H 1S 0.50800 0.00000 -0.80720 0.00001 0.78330 6 3 C 1S -0.01854 -0.01108 0.01650 0.00000 -0.01477 7 1PX 0.04766 0.01815 0.00932 0.00000 0.00905 8 1PY 0.02373 -0.00018 -0.00720 0.00000 -0.03461 9 1PZ -0.00001 0.00000 0.00000 -0.05266 0.00000 10 4 H 1S 0.03103 0.02641 0.01379 0.06465 -0.00561 11 5 H 1S 0.03105 0.02643 0.01379 -0.06463 -0.00561 12 6 H 1S -0.03220 -0.01870 -0.00890 -0.00002 0.04010 13 7 C 1S -0.01854 0.01108 0.01650 0.00000 -0.01477 14 1PX -0.04766 0.01815 -0.00931 0.00000 -0.00906 15 1PY 0.02373 0.00018 -0.00720 0.00000 -0.03461 16 1PZ 0.00000 0.00000 -0.00001 -0.05266 0.00000 17 8 H 1S 0.03107 -0.02644 0.01380 0.06461 -0.00562 18 9 H 1S -0.03220 0.01870 -0.00890 0.00005 0.04009 19 10 H 1S 0.03101 -0.02640 0.01378 -0.06467 -0.00560 20 11 C 1S 0.25721 0.41940 0.22974 -0.00001 -0.00752 21 1PX -0.42681 -0.46969 -0.33185 0.00006 0.07334 22 1PY -0.22409 -0.31440 -0.04767 0.00005 0.05519 23 1PZ 0.00004 0.00004 0.00004 0.68125 -0.00001 24 12 C 1S 0.25722 -0.41941 0.22974 -0.00003 -0.00752 25 1PX 0.42681 -0.46970 0.33184 -0.00007 -0.07333 26 1PY -0.22409 0.31440 -0.04767 0.00005 0.05518 27 1PZ 0.00006 -0.00006 0.00005 0.68125 -0.00002 28 13 H 1S -0.02050 -0.01267 -0.00455 0.00000 0.10025 29 14 H 1S -0.02050 0.01266 -0.00455 0.00000 0.10025 6 7 8 9 10 6 3 C 1S 1.06957 7 1PX 0.04392 1.05541 8 1PY -0.02371 0.07074 1.10524 9 1PZ -0.00001 0.00001 0.00001 1.16405 10 4 H 1S 0.49789 0.44430 0.20752 -0.69062 0.85070 11 5 H 1S 0.49788 0.44469 0.20801 0.69023 0.02139 12 6 H 1S 0.50116 -0.15046 -0.83656 0.00034 0.02371 13 7 C 1S -0.00228 0.00658 -0.00144 0.00000 0.00295 14 1PX -0.00658 0.01387 -0.00405 0.00000 0.00573 15 1PY -0.00144 0.00405 -0.00229 0.00000 0.00125 16 1PZ 0.00000 0.00000 0.00000 -0.00106 0.00403 17 8 H 1S 0.00295 -0.00573 0.00125 0.00403 -0.00939 18 9 H 1S -0.00228 0.00441 0.00006 0.00000 0.00157 19 10 H 1S 0.00295 -0.00572 0.00125 -0.00403 0.00601 20 11 C 1S 0.24843 -0.45162 0.24890 0.00003 -0.00457 21 1PX 0.34586 -0.45919 0.33834 0.00004 0.01880 22 1PY -0.24626 0.38130 -0.13483 -0.00003 0.00545 23 1PZ -0.00001 0.00002 -0.00001 0.12529 0.00939 24 12 C 1S 0.02911 -0.05423 0.01572 0.00001 -0.00799 25 1PX 0.03860 -0.06891 0.01736 0.00001 -0.01312 26 1PY -0.01544 0.03172 -0.00418 0.00000 0.00702 27 1PZ 0.00001 -0.00001 0.00001 0.03477 -0.06592 28 13 H 1S -0.01190 0.01363 -0.01279 0.00000 -0.00046 29 14 H 1S 0.00004 -0.00334 0.00438 0.00000 -0.00024 11 12 13 14 15 11 5 H 1S 0.85070 12 6 H 1S 0.02372 0.86972 13 7 C 1S 0.00295 -0.00228 1.06958 14 1PX 0.00573 -0.00441 -0.04392 1.05540 15 1PY 0.00125 0.00006 -0.02371 -0.07074 1.10525 16 1PZ -0.00403 0.00000 0.00001 0.00000 -0.00002 17 8 H 1S 0.00600 0.00159 0.49788 -0.44468 0.20818 18 9 H 1S 0.00159 -0.00170 0.50116 0.15044 -0.83656 19 10 H 1S -0.00939 0.00158 0.49789 -0.44428 0.20738 20 11 C 1S -0.00458 0.01562 0.02911 0.05423 0.01571 21 1PX 0.01881 -0.02636 -0.03860 -0.06892 -0.01736 22 1PY 0.00545 0.00530 -0.01544 -0.03172 -0.00418 23 1PZ -0.00939 0.00000 0.00001 0.00001 -0.00001 24 12 C 1S -0.00800 0.00590 0.24843 0.45163 0.24888 25 1PX -0.01314 0.01275 -0.34586 -0.45921 -0.33833 26 1PY 0.00703 -0.00661 -0.24625 -0.38130 -0.13482 27 1PZ 0.06589 0.00003 -0.00001 -0.00001 -0.00001 28 13 H 1S -0.00048 0.06294 0.00004 0.00334 0.00438 29 14 H 1S -0.00024 -0.00034 -0.01190 -0.01363 -0.01279 16 17 18 19 20 16 1PZ 1.16405 17 8 H 1S -0.69018 0.85069 18 9 H 1S -0.00053 0.02372 0.86972 19 10 H 1S 0.69067 0.02139 0.02370 0.85071 20 11 C 1S 0.00000 -0.00800 0.00590 -0.00799 1.08450 21 1PX 0.00000 0.01314 -0.01274 0.01312 0.06915 22 1PY 0.00000 0.00702 -0.00661 0.00702 0.10236 23 1PZ 0.03477 -0.06588 -0.00005 0.06593 0.00000 24 12 C 1S 0.00002 -0.00458 0.01562 -0.00456 -0.01552 25 1PX -0.00002 -0.01882 0.02636 -0.01878 -0.02880 26 1PY -0.00001 0.00545 0.00530 0.00544 -0.00579 27 1PZ 0.12529 0.00938 0.00002 -0.00940 -0.00001 28 13 H 1S 0.00000 -0.00024 -0.00034 -0.00024 0.59104 29 14 H 1S 0.00000 -0.00049 0.06294 -0.00045 -0.01258 21 22 23 24 25 21 1PX 0.88249 22 1PY -0.04631 1.07640 23 1PZ 0.00005 0.00003 1.39536 24 12 C 1S 0.02880 -0.00579 0.00001 1.08450 25 1PX 0.06457 0.03475 0.00003 -0.06915 0.88250 26 1PY -0.03475 -0.01408 -0.00002 0.10235 0.04631 27 1PZ -0.00002 -0.00003 -0.59483 -0.00002 -0.00005 28 13 H 1S 0.03602 0.77458 -0.00006 -0.01258 -0.00901 29 14 H 1S 0.00901 0.00673 0.00000 0.59104 -0.03603 26 27 28 29 26 1PY 1.07641 27 1PZ 0.00002 1.39535 28 13 H 1S 0.00673 0.00001 0.81646 29 14 H 1S 0.77458 -0.00003 0.01713 0.81646 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.36159 2 1PX 0.00000 1.06755 3 1PY 0.00000 0.00000 1.12377 4 1PZ 0.00000 0.00000 0.00000 1.22257 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78330 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.06957 7 1PX 0.00000 1.05541 8 1PY 0.00000 0.00000 1.10524 9 1PZ 0.00000 0.00000 0.00000 1.16405 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85070 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85070 12 6 H 1S 0.00000 0.86972 13 7 C 1S 0.00000 0.00000 1.06958 14 1PX 0.00000 0.00000 0.00000 1.05540 15 1PY 0.00000 0.00000 0.00000 0.00000 1.10525 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.16405 17 8 H 1S 0.00000 0.85069 18 9 H 1S 0.00000 0.00000 0.86972 19 10 H 1S 0.00000 0.00000 0.00000 0.85071 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.08450 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.88249 22 1PY 0.00000 1.07640 23 1PZ 0.00000 0.00000 1.39536 24 12 C 1S 0.00000 0.00000 0.00000 1.08450 25 1PX 0.00000 0.00000 0.00000 0.00000 0.88250 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PY 1.07641 27 1PZ 0.00000 1.39535 28 13 H 1S 0.00000 0.00000 0.81646 29 14 H 1S 0.00000 0.00000 0.00000 0.81646 Gross orbital populations: 1 1 1 N 1S 1.36159 2 1PX 1.06755 3 1PY 1.12377 4 1PZ 1.22257 5 2 H 1S 0.78330 6 3 C 1S 1.06957 7 1PX 1.05541 8 1PY 1.10524 9 1PZ 1.16405 10 4 H 1S 0.85070 11 5 H 1S 0.85070 12 6 H 1S 0.86972 13 7 C 1S 1.06958 14 1PX 1.05540 15 1PY 1.10525 16 1PZ 1.16405 17 8 H 1S 0.85069 18 9 H 1S 0.86972 19 10 H 1S 0.85071 20 11 C 1S 1.08450 21 1PX 0.88249 22 1PY 1.07640 23 1PZ 1.39536 24 12 C 1S 1.08450 25 1PX 0.88250 26 1PY 1.07641 27 1PZ 1.39535 28 13 H 1S 0.81646 29 14 H 1S 0.81646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 4.775476 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783299 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.394282 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850701 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850696 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869720 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.394276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850693 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869720 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850705 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.438751 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.438758 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.816461 0.000000 14 H 0.000000 0.816463 Mulliken charges: 1 1 N 0.224524 2 H 0.216701 3 C -0.394282 4 H 0.149299 5 H 0.149304 6 H 0.130280 7 C -0.394276 8 H 0.149307 9 H 0.130280 10 H 0.149295 11 C -0.438751 12 C -0.438758 13 H 0.183539 14 H 0.183537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.441225 3 C 0.034601 7 C 0.034606 11 C -0.255211 12 C -0.255221 APT charges: 1 1 N 0.985896 2 H 0.177664 3 C -0.489415 4 H 0.174893 5 H 0.174932 6 H 0.151467 7 C -0.489401 8 H 0.174938 9 H 0.151465 10 H 0.174887 11 C -0.796074 12 C -0.796092 13 H 0.202410 14 H 0.202406 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.163560 3 C 0.011877 7 C 0.011889 11 C -0.593664 12 C -0.593686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.8660 Z= -0.0001 Tot= 1.8660 N-N= 1.143770560573D+02 E-N=-1.910021017730D+02 KE=-1.854184299111D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.194094 -1.031664 2 O -0.988983 -0.995708 3 O -0.930612 -0.940378 4 O -0.788145 -0.758410 5 O -0.787760 -0.761195 6 O -0.613557 -0.585676 7 O -0.596869 -0.560253 8 O -0.543327 -0.518834 9 O -0.510863 -0.514066 10 O -0.508514 -0.496571 11 O -0.475342 -0.436623 12 O -0.465989 -0.468913 13 O -0.460480 -0.463520 14 O -0.454495 -0.442940 15 O -0.263698 -0.296171 16 V 0.039692 -0.221224 17 V 0.105553 -0.221295 18 V 0.163482 -0.185401 19 V 0.168644 -0.147333 20 V 0.200537 -0.204845 21 V 0.206568 -0.211908 22 V 0.216948 -0.213915 23 V 0.217538 -0.212470 24 V 0.220425 -0.176809 25 V 0.233690 -0.131934 26 V 0.244575 -0.210868 27 V 0.246823 -0.230584 28 V 0.249943 -0.216406 29 V 0.257606 -0.184628 Total kinetic energy from orbitals=-1.854184299111D+01 Exact polarizability: 102.370 0.000 29.569 0.000 -0.001 19.622 Approx polarizability: 64.386 0.000 21.269 0.000 -0.001 12.414 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 --- -1.7370 -1.4749 -0.1406 -0.0021 0.0720 2.5998 Low frequencies --- 38.3831 42.6272 198.5880 Diagonal vibrational polarizability: 10.0760335 4.1956032 54.8167187 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 -- 38.3831 42.6271 198.5880 Red. masses -- 1.0169 1.1353 2.6621 Frc consts -- 0.0009 0.0012 0.0619 IR Inten -- 0.0003 2.5853 1.2746 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.31 2 1 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.64 3 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.14 4 1 -0.18 -0.30 -0.20 0.22 0.25 0.26 -0.09 0.09 -0.18 5 1 0.18 0.30 -0.20 -0.22 -0.25 0.26 0.09 -0.09 -0.18 6 1 0.00 0.00 0.42 0.00 0.00 -0.30 0.00 0.00 -0.25 7 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.14 8 1 -0.18 0.30 0.20 -0.22 0.25 0.27 0.08 0.09 -0.18 9 1 0.00 0.00 -0.42 0.00 0.00 -0.31 0.00 0.00 -0.25 10 1 0.18 -0.30 0.19 0.22 -0.25 0.27 -0.08 -0.09 -0.18 11 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.01 12 6 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.01 13 1 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.27 14 1 0.00 0.00 -0.02 0.00 0.00 -0.17 0.00 0.00 -0.28 4 5 6 A A A Frequencies -- 203.9339 207.4218 460.5066 Red. masses -- 2.4406 2.7508 2.8513 Frc consts -- 0.0598 0.0697 0.3563 IR Inten -- 0.0000 0.2817 0.6724 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.20 0.00 -0.15 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.18 0.00 -0.38 0.00 0.00 3 6 0.00 0.00 0.08 -0.12 -0.17 0.00 0.11 0.04 0.00 4 1 0.16 -0.13 0.15 -0.06 -0.32 0.00 0.05 0.24 0.00 5 1 -0.16 0.13 0.15 -0.06 -0.32 0.00 0.05 0.24 0.00 6 1 0.00 0.00 0.21 -0.37 -0.14 0.00 0.43 0.01 0.00 7 6 0.00 0.00 -0.08 0.12 -0.17 0.00 0.11 -0.04 0.00 8 1 0.16 0.13 -0.16 0.06 -0.32 0.00 0.05 -0.24 0.00 9 1 0.00 0.00 -0.22 0.37 -0.14 0.00 0.43 -0.01 0.00 10 1 -0.16 -0.13 -0.16 0.06 -0.32 0.00 0.05 -0.24 0.00 11 6 0.00 0.00 -0.24 0.04 0.11 0.00 -0.05 -0.23 0.00 12 6 0.00 0.00 0.24 -0.04 0.11 0.00 -0.05 0.23 0.00 13 1 0.00 0.00 -0.50 0.20 0.08 0.00 -0.03 -0.21 0.00 14 1 0.00 0.00 0.50 -0.20 0.08 0.00 -0.03 0.21 0.00 7 8 9 A A A Frequencies -- 526.2382 747.1133 766.1398 Red. masses -- 3.7323 1.1868 1.7027 Frc consts -- 0.6090 0.3903 0.5889 IR Inten -- 4.4742 0.0000 228.1860 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 3 6 0.26 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.24 -0.01 0.01 -0.11 0.07 -0.05 0.14 -0.09 0.06 5 1 0.24 -0.01 -0.01 0.11 -0.07 -0.05 -0.14 0.09 0.06 6 1 0.33 -0.06 0.00 0.00 0.00 -0.07 0.00 0.00 0.08 7 6 -0.26 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.24 -0.01 0.01 -0.11 -0.07 0.05 -0.14 -0.09 0.06 9 1 -0.33 -0.06 0.00 0.00 0.00 0.07 0.00 0.00 0.08 10 1 -0.24 -0.01 -0.01 0.11 0.07 0.05 0.14 0.09 0.06 11 6 0.17 -0.05 0.00 0.00 0.00 0.09 0.00 0.00 -0.13 12 6 -0.17 -0.05 0.00 0.00 0.00 -0.09 0.00 0.00 -0.13 13 1 0.36 -0.06 0.00 0.00 0.00 -0.67 0.00 0.00 0.60 14 1 -0.36 -0.06 0.00 0.00 0.00 0.67 0.00 0.00 0.60 10 11 12 A A A Frequencies -- 967.2196 1000.4061 1003.4418 Red. masses -- 1.3240 1.1927 1.3839 Frc consts -- 0.7298 0.7033 0.8210 IR Inten -- 42.9964 64.0477 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.06 0.00 0.00 0.00 0.72 0.00 0.00 0.00 3 6 -0.08 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 -0.11 4 1 -0.19 0.30 0.00 -0.19 0.09 -0.08 0.39 -0.20 0.16 5 1 -0.19 0.30 0.00 0.19 -0.09 -0.08 -0.39 0.20 0.16 6 1 0.43 -0.09 0.00 0.00 0.00 -0.11 0.00 0.00 0.20 7 6 0.08 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.11 8 1 0.19 0.30 0.00 0.19 0.09 -0.08 0.39 0.20 -0.16 9 1 -0.43 -0.09 0.00 0.00 0.00 -0.11 0.00 0.00 -0.20 10 1 0.19 0.30 0.00 -0.19 -0.09 -0.08 -0.39 -0.20 -0.16 11 6 -0.02 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 12 6 0.02 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.08 13 1 0.19 -0.04 0.00 0.00 0.00 0.34 0.00 0.00 -0.10 14 1 -0.19 -0.04 0.00 0.00 0.00 0.34 0.00 0.00 0.10 13 14 15 A A A Frequencies -- 1013.4139 1016.8039 1192.5301 Red. masses -- 1.2756 1.3058 2.8058 Frc consts -- 0.7718 0.7955 2.3509 IR Inten -- 70.4485 46.3199 0.0054 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.06 0.06 0.00 0.00 -0.09 0.00 0.00 2 1 0.00 0.00 0.57 0.17 0.00 0.00 0.12 0.00 0.00 3 6 0.00 0.00 -0.09 -0.08 -0.07 0.00 0.14 -0.14 0.00 4 1 0.32 -0.17 0.12 -0.18 0.29 0.01 0.19 -0.03 0.08 5 1 -0.32 0.17 0.12 -0.17 0.29 -0.01 0.19 -0.03 -0.08 6 1 0.00 0.00 0.16 0.45 -0.10 0.00 0.36 -0.13 0.00 7 6 0.00 0.00 -0.09 -0.08 0.07 0.00 0.14 0.14 0.00 8 1 -0.32 -0.17 0.12 -0.18 -0.29 -0.01 0.19 0.03 -0.08 9 1 0.00 0.00 0.16 0.45 0.10 0.00 0.36 0.13 0.00 10 1 0.32 0.17 0.12 -0.18 -0.29 0.01 0.19 0.03 0.08 11 6 0.00 0.00 0.05 0.02 0.02 0.00 -0.12 0.15 0.00 12 6 0.00 0.00 0.05 0.02 -0.02 0.00 -0.12 -0.15 0.00 13 1 0.00 0.00 0.12 0.19 0.01 0.00 -0.39 0.14 0.00 14 1 0.00 0.00 0.12 0.19 -0.01 0.00 -0.39 -0.14 0.00 16 17 18 A A A Frequencies -- 1205.1640 1252.5706 1253.7614 Red. masses -- 2.0630 1.0519 1.0529 Frc consts -- 1.7654 0.9724 0.9751 IR Inten -- 0.3007 0.0002 71.2612 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 -0.06 0.13 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 4 1 -0.11 -0.07 -0.09 0.04 -0.34 -0.05 -0.04 0.34 0.05 5 1 -0.11 -0.07 0.09 -0.04 0.34 -0.05 0.04 -0.34 0.05 6 1 -0.37 0.13 0.00 0.00 0.00 -0.51 0.00 0.00 0.51 7 6 0.06 0.13 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 8 1 0.11 -0.07 -0.09 0.04 0.34 0.05 0.04 0.34 0.05 9 1 0.37 0.13 0.00 0.00 0.00 0.51 0.00 0.00 0.51 10 1 0.11 -0.07 0.09 -0.04 -0.34 0.05 -0.04 -0.34 0.05 11 6 0.03 -0.16 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 -0.03 -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.47 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.47 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1256.4377 1258.0135 1258.3874 Red. masses -- 1.1608 1.0674 1.1403 Frc consts -- 1.0797 0.9953 1.0639 IR Inten -- 27.6419 42.0021 1.7289 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 1 -0.08 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 3 6 -0.06 -0.03 0.00 -0.04 -0.02 0.00 -0.01 0.00 0.00 4 1 0.26 0.23 0.27 0.30 0.22 0.29 -0.19 -0.07 -0.14 5 1 0.26 0.23 -0.27 0.30 0.22 -0.29 -0.19 -0.07 0.14 6 1 -0.18 0.01 0.00 -0.23 0.02 0.00 0.13 -0.03 0.00 7 6 -0.06 0.03 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 8 1 0.26 -0.23 -0.27 -0.30 0.22 0.29 -0.19 0.07 0.14 9 1 -0.18 -0.01 0.00 0.22 0.02 0.00 0.13 0.03 0.00 10 1 0.26 -0.23 0.27 -0.30 0.22 -0.28 -0.19 0.07 -0.14 11 6 0.04 -0.02 0.00 0.01 -0.02 0.00 0.05 -0.03 0.00 12 6 0.04 0.02 0.00 -0.01 -0.02 0.00 0.05 0.03 0.00 13 1 -0.28 0.01 0.00 0.05 -0.02 0.00 -0.59 0.04 0.00 14 1 -0.28 -0.01 0.00 -0.05 -0.02 0.00 -0.59 -0.04 0.00 22 23 24 A A A Frequencies -- 1337.5984 1343.4104 1347.5223 Red. masses -- 1.2949 1.2574 1.4779 Frc consts -- 1.3650 1.3371 1.5811 IR Inten -- 29.1719 88.5985 15.6303 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.10 0.00 0.01 0.00 0.00 0.00 -0.08 0.00 2 1 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 3 6 -0.02 0.02 0.00 -0.09 0.06 0.00 0.10 -0.06 0.00 4 1 0.15 -0.17 0.06 0.22 -0.29 0.10 -0.19 0.25 -0.09 5 1 0.15 -0.17 -0.06 0.22 -0.29 -0.10 -0.19 0.25 0.09 6 1 0.27 -0.01 0.00 0.45 -0.03 0.00 -0.39 0.03 0.00 7 6 0.02 0.02 0.00 -0.09 -0.06 0.00 -0.10 -0.06 0.00 8 1 -0.15 -0.17 0.06 0.22 0.29 -0.10 0.19 0.25 -0.09 9 1 -0.27 -0.01 0.00 0.45 0.03 0.00 0.39 0.03 0.00 10 1 -0.15 -0.17 -0.06 0.22 0.29 0.10 0.19 0.25 0.09 11 6 -0.05 0.07 0.00 0.01 -0.01 0.00 -0.04 0.06 0.00 12 6 0.05 0.07 0.00 0.01 0.01 0.00 0.04 0.06 0.00 13 1 0.55 0.00 0.00 0.02 0.00 0.00 0.33 0.01 0.00 14 1 -0.55 0.00 0.00 0.02 0.00 0.00 -0.33 0.01 0.00 25 26 27 A A A Frequencies -- 1498.4371 1521.5990 1729.9939 Red. masses -- 8.3055 1.1509 7.6418 Frc consts -- 10.9873 1.5699 13.4753 IR Inten -- 1.3537 33.2920 635.4930 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.30 0.00 0.02 0.00 0.00 0.55 0.00 0.00 2 1 0.00 -0.25 0.00 0.98 0.00 0.00 -0.62 0.00 0.00 3 6 -0.14 0.04 0.00 0.00 0.01 0.00 0.04 -0.01 0.00 4 1 -0.18 0.16 -0.06 0.02 -0.02 0.01 0.05 -0.06 0.04 5 1 -0.18 0.16 0.06 0.02 -0.02 -0.01 0.05 -0.06 -0.04 6 1 0.04 0.02 0.00 -0.05 0.00 0.00 -0.04 -0.01 0.00 7 6 0.14 0.04 0.00 0.00 -0.01 0.00 0.04 0.01 0.00 8 1 0.18 0.16 -0.06 0.02 0.02 -0.01 0.05 0.06 -0.04 9 1 -0.04 0.02 0.00 -0.05 0.00 0.00 -0.04 0.01 0.00 10 1 0.18 0.16 0.06 0.02 0.02 0.01 0.05 0.06 0.04 11 6 0.50 0.11 0.00 -0.04 -0.07 0.00 -0.34 -0.08 0.00 12 6 -0.50 0.11 0.00 -0.04 0.07 0.00 -0.34 0.08 0.00 13 1 0.09 0.12 0.00 -0.09 -0.06 0.00 0.11 -0.05 0.00 14 1 -0.09 0.12 0.00 -0.09 0.06 0.00 0.11 0.05 0.00 28 29 30 A A A Frequencies -- 2685.2109 2685.3762 2691.0634 Red. masses -- 1.0847 1.0847 1.0849 Frc consts -- 4.6078 4.6087 4.6291 IR Inten -- 0.0062 107.8694 17.7070 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.03 -0.05 0.00 4 1 -0.29 -0.11 0.38 -0.30 -0.11 0.39 0.16 0.04 -0.25 5 1 0.29 0.11 0.38 0.30 0.11 0.39 0.16 0.04 0.25 6 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.05 0.56 0.00 7 6 0.00 0.00 0.06 0.00 0.00 -0.06 -0.03 0.05 0.00 8 1 -0.30 0.11 -0.39 0.29 -0.11 0.38 0.16 -0.04 0.25 9 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.05 -0.56 0.00 10 1 0.30 -0.11 -0.39 -0.29 0.11 0.38 0.16 -0.04 -0.25 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 31 32 33 A A A Frequencies -- 2691.3403 2763.4944 2764.7265 Red. masses -- 1.0849 1.0579 1.0548 Frc consts -- 4.6298 4.7602 4.7503 IR Inten -- 31.9064 216.6646 6.4358 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 2 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.71 0.00 3 6 -0.03 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.16 0.04 -0.25 0.10 0.04 -0.15 -0.04 -0.02 0.06 5 1 0.16 0.04 0.25 0.10 0.04 0.15 -0.04 -0.02 -0.06 6 1 0.05 0.56 0.00 -0.02 -0.10 0.00 0.00 0.02 0.00 7 6 0.03 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 0.04 -0.25 0.10 -0.04 0.15 0.04 -0.02 0.06 9 1 -0.05 0.56 0.00 -0.02 0.10 0.00 0.00 0.02 0.00 10 1 -0.16 0.04 0.25 0.10 -0.04 -0.15 0.04 -0.02 -0.06 11 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.00 13 1 -0.01 -0.07 0.00 0.06 0.65 0.00 -0.04 -0.47 0.00 14 1 0.01 -0.07 0.00 0.06 -0.64 0.00 0.04 -0.48 0.00 34 35 36 A A A Frequencies -- 2781.9076 2783.6316 2797.6335 Red. masses -- 1.0316 1.0389 1.0767 Frc consts -- 4.7037 4.7427 4.9651 IR Inten -- 1.1226 9.4301 231.5685 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 0.00 -0.22 0.00 -0.01 0.00 0.00 0.00 0.66 0.00 3 6 0.03 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 4 1 -0.21 -0.09 0.32 0.20 0.09 -0.29 -0.03 -0.01 0.04 5 1 -0.21 -0.09 -0.32 0.20 0.09 0.29 -0.03 -0.01 -0.04 6 1 0.06 0.40 0.00 -0.06 -0.41 0.00 0.01 0.11 0.00 7 6 -0.03 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 8 1 0.21 -0.09 0.32 0.20 -0.09 0.29 0.03 -0.01 0.04 9 1 -0.06 0.41 0.00 -0.06 0.41 0.00 -0.01 0.12 0.00 10 1 0.21 -0.09 -0.32 0.20 -0.08 -0.29 0.03 -0.01 -0.04 11 6 0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 12 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 -0.01 -0.03 0.00 -0.02 -0.26 0.00 0.05 0.51 0.00 14 1 0.01 -0.03 0.00 -0.02 0.26 0.00 -0.05 0.51 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 75.40839 836.94770 889.76258 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.14860 0.10349 0.09734 Rotational constants (GHZ): 23.93290 2.15634 2.02834 Zero-point vibrational energy 300813.2 (Joules/Mol) 71.89609 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.22 61.33 285.72 293.41 298.43 (Kelvin) 662.57 757.14 1074.93 1102.30 1391.61 1439.36 1443.73 1458.07 1462.95 1715.78 1733.96 1802.17 1803.88 1807.73 1810.00 1810.54 1924.50 1932.87 1938.78 2155.91 2189.24 2489.07 3863.41 3863.65 3871.84 3872.23 3976.05 3977.82 4002.54 4005.02 4025.17 Zero-point correction= 0.114574 (Hartree/Particle) Thermal correction to Energy= 0.121752 Thermal correction to Enthalpy= 0.122696 Thermal correction to Gibbs Free Energy= 0.082937 Sum of electronic and zero-point Energies= 0.136931 Sum of electronic and thermal Energies= 0.144109 Sum of electronic and thermal Enthalpies= 0.145053 Sum of electronic and thermal Free Energies= 0.105294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.400 23.131 83.680 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.532 Vibrational 74.623 17.169 19.447 Vibration 1 0.594 1.982 5.341 Vibration 2 0.595 1.980 5.133 Vibration 3 0.637 1.842 2.146 Vibration 4 0.640 1.834 2.097 Vibration 5 0.641 1.829 2.066 Vibration 6 0.818 1.338 0.765 Vibration 7 0.881 1.192 0.596 Q Log10(Q) Ln(Q) Total Bot 0.710670D-38 -38.148332 -87.839781 Total V=0 0.356291D+15 14.551805 33.506770 Vib (Bot) 0.355720D-50 -50.448891 -116.162866 Vib (Bot) 1 0.539115D+01 0.731682 1.684759 Vib (Bot) 2 0.485278D+01 0.685991 1.579552 Vib (Bot) 3 0.100461D+01 0.001996 0.004595 Vib (Bot) 4 0.976262D+00 -0.010434 -0.024024 Vib (Bot) 5 0.958532D+00 -0.018394 -0.042353 Vib (Bot) 6 0.369195D+00 -0.432744 -0.996430 Vib (Bot) 7 0.304973D+00 -0.515738 -1.187531 Vib (V=0) 0.178339D+03 2.251246 5.183685 Vib (V=0) 1 0.591429D+01 0.771903 1.777371 Vib (V=0) 2 0.537847D+01 0.730659 1.682404 Vib (V=0) 3 0.162216D+01 0.210092 0.483756 Vib (V=0) 4 0.159685D+01 0.203265 0.468035 Vib (V=0) 5 0.158110D+01 0.198960 0.458123 Vib (V=0) 6 0.112153D+01 0.049813 0.114698 Vib (V=0) 7 0.108567D+01 0.035698 0.082197 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.848286D+05 4.928542 11.348388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007871 -0.000011245 0.000005284 2 1 0.000004151 -0.000000867 -0.000002541 3 6 0.000005294 -0.000002855 0.000000022 4 1 0.000001292 0.000000791 -0.000000331 5 1 -0.000000322 -0.000000719 -0.000000306 6 1 -0.000002103 0.000001341 0.000000408 7 6 0.000003660 -0.000004765 0.000000549 8 1 0.000000461 -0.000000013 -0.000000916 9 1 0.000001880 -0.000000743 -0.000000786 10 1 0.000000722 -0.000000238 0.000001017 11 6 0.000004079 0.000000315 0.000002484 12 6 -0.000015558 0.000013562 -0.000004372 13 1 0.000003214 0.000005675 0.000000082 14 1 0.000001102 -0.000000241 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015558 RMS 0.000004478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018906 RMS 0.000004282 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00010 0.00011 0.01172 0.01385 0.01526 Eigenvalues --- 0.01613 0.03022 0.04527 0.04552 0.04735 Eigenvalues --- 0.04743 0.10445 0.10546 0.11158 0.11310 Eigenvalues --- 0.12006 0.12148 0.12945 0.13002 0.14525 Eigenvalues --- 0.15099 0.15461 0.17573 0.25936 0.25955 Eigenvalues --- 0.26121 0.26124 0.27915 0.28053 0.28216 Eigenvalues --- 0.28589 0.29126 0.44010 0.44792 0.63932 Eigenvalues --- 0.74613 Angle between quadratic step and forces= 83.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037096 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93573 0.00000 0.00000 0.00002 0.00002 1.93575 R2 2.52989 0.00000 0.00000 0.00000 0.00000 2.52989 R3 2.52988 0.00001 0.00000 0.00001 0.00001 2.52989 R4 2.07993 0.00000 0.00000 -0.00001 -0.00001 2.07992 R5 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 R6 2.07177 0.00000 0.00000 0.00000 0.00000 2.07178 R7 2.80985 0.00000 0.00000 0.00001 0.00001 2.80987 R8 2.07993 0.00000 0.00000 0.00000 0.00000 2.07992 R9 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R10 2.07993 0.00000 0.00000 0.00000 0.00000 2.07992 R11 2.80988 -0.00001 0.00000 -0.00002 -0.00002 2.80987 R12 2.04579 -0.00001 0.00000 -0.00002 -0.00002 2.04577 R13 2.04578 0.00000 0.00000 -0.00001 -0.00001 2.04577 A1 2.04402 -0.00001 0.00000 -0.00007 -0.00007 2.04395 A2 2.04398 -0.00001 0.00000 -0.00003 -0.00003 2.04395 A3 2.19518 0.00002 0.00000 0.00010 0.00010 2.19528 A4 1.87079 0.00000 0.00000 0.00000 0.00000 1.87079 A5 1.86992 0.00000 0.00000 -0.00001 -0.00001 1.86991 A6 1.93020 0.00000 0.00000 0.00001 0.00001 1.93021 A7 1.86988 0.00000 0.00000 0.00003 0.00003 1.86991 A8 1.93021 0.00000 0.00000 0.00000 0.00000 1.93021 A9 1.98774 0.00000 0.00000 -0.00003 -0.00003 1.98771 A10 1.86988 0.00000 0.00000 0.00003 0.00003 1.86991 A11 1.87079 0.00000 0.00000 0.00000 0.00000 1.87079 A12 1.93019 0.00000 0.00000 0.00003 0.00003 1.93021 A13 1.86994 0.00000 0.00000 -0.00003 -0.00003 1.86991 A14 1.98773 0.00000 0.00000 -0.00002 -0.00002 1.98771 A15 1.93022 0.00000 0.00000 -0.00001 -0.00001 1.93021 A16 2.11900 0.00000 0.00000 -0.00001 -0.00001 2.11899 A17 2.11595 0.00000 0.00000 0.00000 0.00000 2.11596 A18 2.04823 0.00000 0.00000 0.00001 0.00001 2.04824 A19 2.11905 -0.00001 0.00000 -0.00005 -0.00005 2.11899 A20 2.11595 0.00000 0.00000 0.00001 0.00001 2.11596 A21 2.04819 0.00001 0.00000 0.00005 0.00005 2.04824 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14150 0.00000 0.00000 0.00009 0.00009 3.14159 D3 -3.14144 0.00000 0.00000 -0.00015 -0.00015 3.14159 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D7 3.14149 0.00000 0.00000 0.00011 0.00011 3.14159 D8 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D9 2.10636 0.00000 0.00000 0.00041 0.00041 2.10677 D10 -1.03514 0.00000 0.00000 0.00032 0.00032 -1.03482 D11 -2.10719 0.00000 0.00000 0.00042 0.00042 -2.10677 D12 1.03450 0.00000 0.00000 0.00032 0.00032 1.03482 D13 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D14 3.14125 0.00000 0.00000 0.00034 0.00034 -3.14159 D15 -2.10746 0.00000 0.00000 0.00069 0.00069 -2.10677 D16 1.03413 0.00000 0.00000 0.00069 0.00069 1.03482 D17 -0.00074 0.00000 0.00000 0.00074 0.00074 0.00000 D18 3.14085 0.00000 0.00000 0.00074 0.00074 3.14159 D19 2.10609 0.00000 0.00000 0.00069 0.00069 2.10677 D20 -1.03551 0.00000 0.00000 0.00069 0.00069 -1.03482 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001168 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-3.399406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0243 -DE/DX = 0.0 ! ! R2 R(1,11) 1.3388 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3388 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0963 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4869 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0963 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1006 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4869 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,11) 117.1137 -DE/DX = 0.0 ! ! A2 A(2,1,12) 117.1116 -DE/DX = 0.0 ! ! A3 A(11,1,12) 125.7747 -DE/DX = 0.0 ! ! A4 A(4,3,5) 107.1883 -DE/DX = 0.0 ! ! A5 A(4,3,6) 107.1385 -DE/DX = 0.0 ! ! A6 A(4,3,11) 110.5921 -DE/DX = 0.0 ! ! A7 A(5,3,6) 107.136 -DE/DX = 0.0 ! ! A8 A(5,3,11) 110.5931 -DE/DX = 0.0 ! ! A9 A(6,3,11) 113.8892 -DE/DX = 0.0 ! ! A10 A(8,7,9) 107.1361 -DE/DX = 0.0 ! ! A11 A(8,7,10) 107.1885 -DE/DX = 0.0 ! ! A12 A(8,7,12) 110.5915 -DE/DX = 0.0 ! ! A13 A(9,7,10) 107.1394 -DE/DX = 0.0 ! ! A14 A(9,7,12) 113.8884 -DE/DX = 0.0 ! ! A15 A(10,7,12) 110.5936 -DE/DX = 0.0 ! ! A16 A(1,11,3) 121.41 -DE/DX = 0.0 ! ! A17 A(1,11,13) 121.2352 -DE/DX = 0.0 ! ! A18 A(3,11,13) 117.3548 -DE/DX = 0.0 ! ! A19 A(1,12,7) 121.4125 -DE/DX = 0.0 ! ! A20 A(1,12,14) 121.235 -DE/DX = 0.0 ! ! A21 A(7,12,14) 117.3524 -DE/DX = 0.0 ! ! D1 D(2,1,11,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) 179.9948 -DE/DX = 0.0 ! ! D3 D(12,1,11,3) 180.0085 -DE/DX = 0.0 ! ! D4 D(12,1,11,13) 0.0027 -DE/DX = 0.0 ! ! D5 D(2,1,12,7) 0.0018 -DE/DX = 0.0 ! ! D6 D(2,1,12,14) 180.002 -DE/DX = 0.0 ! ! D7 D(11,1,12,7) 179.9939 -DE/DX = 0.0 ! ! D8 D(11,1,12,14) -0.006 -DE/DX = 0.0 ! ! D9 D(4,3,11,1) 120.6855 -DE/DX = 0.0 ! ! D10 D(4,3,11,13) -59.3089 -DE/DX = 0.0 ! ! D11 D(5,3,11,1) -120.7333 -DE/DX = 0.0 ! ! D12 D(5,3,11,13) 59.2723 -DE/DX = 0.0 ! ! D13 D(6,3,11,1) -0.0251 -DE/DX = 0.0 ! ! D14 D(6,3,11,13) -180.0196 -DE/DX = 0.0 ! ! D15 D(8,7,12,1) -120.7488 -DE/DX = 0.0 ! ! D16 D(8,7,12,14) 59.251 -DE/DX = 0.0 ! ! D17 D(9,7,12,1) -0.0424 -DE/DX = 0.0 ! ! D18 D(9,7,12,14) 179.9575 -DE/DX = 0.0 ! ! D19 D(10,7,12,1) 120.6699 -DE/DX = 0.0 ! ! D20 D(10,7,12,14) -59.3302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|N,0.4961328366,-4.3670970508,0.4511862394|H,1.025 334366,-3.578816204,0.8356912003|C,2.4890548273,-5.7309873429,0.947278 2158|H,2.5086853264,-6.4644290516,1.7677120308|H,3.1524004976,-6.11091 87035,0.1554121774|H,2.9384199376,-4.8068180244,1.3292889292|C,-1.3251 344615,-2.7473602394,0.0801598301|H,-2.2436917734,-2.7476046935,0.6865 288707|H,-0.6517216848,-1.9990018922,0.5142373545|H,-1.5991368282,-2.3 928519007,-0.9251636109|C,1.1047892165,-5.5593487705,0.4322551658|C,-0 .74300194,-4.1139080986,0.0122099754|H,0.6072387423,-6.4374999356,0.04 07347823|H,-1.3612076224,-4.8976421023,-0.4067879107||Version=EM64W-G0 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:03:56 2018.