Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13828. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 -3.36154 0.54713 0.00231 H -3.32517 -0.45077 -0.05135 C -2.96198 1.59267 0.89231 H -2.80004 0.88325 1.67679 C -2.84193 1.61618 -0.82986 H -2.61414 0.94201 -1.62893 C -3.84504 2.67579 -1.32241 H -3.34954 3.38798 -0.69618 H -3.64698 2.90458 -2.34873 H -4.84073 2.2957 -1.22744 C -4.03126 2.60971 1.33261 H -3.84219 3.5521 0.86244 H -4.99951 2.25594 1.04584 H -3.99502 2.72775 2.39546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.43 estimate D2E/DX2 ! ! R3 R(1,5) 1.451 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.7265 estimate D2E/DX2 ! ! R6 R(3,11) 1.54 estimate D2E/DX2 ! ! R7 R(5,6) 1.07 estimate D2E/DX2 ! ! R8 R(5,7) 1.54 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,9) 1.07 estimate D2E/DX2 ! ! R11 R(7,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 138.8371 estimate D2E/DX2 ! ! A2 A(2,1,5) 133.7432 estimate D2E/DX2 ! ! A3 A(1,3,4) 90.7927 estimate D2E/DX2 ! ! A4 A(1,3,11) 117.8267 estimate D2E/DX2 ! ! A5 A(4,3,5) 136.8712 estimate D2E/DX2 ! ! A6 A(4,3,11) 109.4713 estimate D2E/DX2 ! ! A7 A(5,3,11) 108.9336 estimate D2E/DX2 ! ! A8 A(1,5,6) 92.3108 estimate D2E/DX2 ! ! A9 A(1,5,7) 117.201 estimate D2E/DX2 ! ! A10 A(3,5,6) 138.6888 estimate D2E/DX2 ! ! A11 A(3,5,7) 106.4462 estimate D2E/DX2 ! ! A12 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A13 A(5,7,8) 88.2317 estimate D2E/DX2 ! ! A14 A(5,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(5,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.4713 estimate D2E/DX2 ! ! A17 A(8,7,10) 127.9823 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(3,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(3,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.1423 estimate D2E/DX2 ! ! D2 D(2,1,3,11) -126.74 estimate D2E/DX2 ! ! D3 D(2,1,5,6) 12.6156 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 125.9331 estimate D2E/DX2 ! ! D5 D(4,3,5,6) 3.1173 estimate D2E/DX2 ! ! D6 D(4,3,5,7) 152.6994 estimate D2E/DX2 ! ! D7 D(11,3,5,6) -148.7284 estimate D2E/DX2 ! ! D8 D(11,3,5,7) 0.8537 estimate D2E/DX2 ! ! D9 D(1,3,11,12) -108.4764 estimate D2E/DX2 ! ! D10 D(1,3,11,13) 11.5236 estimate D2E/DX2 ! ! D11 D(1,3,11,14) 131.5236 estimate D2E/DX2 ! ! D12 D(4,3,11,12) 149.7989 estimate D2E/DX2 ! ! D13 D(4,3,11,13) -90.2011 estimate D2E/DX2 ! ! D14 D(4,3,11,14) 29.7989 estimate D2E/DX2 ! ! D15 D(5,3,11,12) -50.2085 estimate D2E/DX2 ! ! D16 D(5,3,11,13) 69.7915 estimate D2E/DX2 ! ! D17 D(5,3,11,14) -170.2085 estimate D2E/DX2 ! ! D18 D(1,5,7,8) 112.1154 estimate D2E/DX2 ! ! D19 D(1,5,7,9) -137.8366 estimate D2E/DX2 ! ! D20 D(1,5,7,10) -17.8366 estimate D2E/DX2 ! ! D21 D(3,5,7,8) 56.1637 estimate D2E/DX2 ! ! D22 D(3,5,7,9) 166.2117 estimate D2E/DX2 ! ! D23 D(3,5,7,10) -73.7883 estimate D2E/DX2 ! ! D24 D(6,5,7,8) -144.5997 estimate D2E/DX2 ! ! D25 D(6,5,7,9) -34.5517 estimate D2E/DX2 ! ! D26 D(6,5,7,10) 85.4483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.361541 0.547130 0.002310 2 1 0 -3.325174 -0.450767 -0.051348 3 6 0 -2.961983 1.592666 0.892315 4 1 0 -2.800045 0.883247 1.676790 5 6 0 -2.841928 1.616184 -0.829860 6 1 0 -2.614139 0.942015 -1.628927 7 6 0 -3.845037 2.675789 -1.322413 8 1 0 -3.349539 3.387981 -0.696183 9 1 0 -3.646980 2.904575 -2.348731 10 1 0 -4.840733 2.295696 -1.227444 11 6 0 -4.031262 2.609711 1.332609 12 1 0 -3.842189 3.552098 0.862441 13 1 0 -4.999513 2.255938 1.045845 14 1 0 -3.995024 2.727746 2.395461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 C 1.430000 2.279918 0.000000 4 H 1.797814 2.245399 1.070000 0.000000 5 C 1.450993 2.260950 1.726514 2.611942 0.000000 6 H 1.837248 2.221299 2.626976 3.311462 1.070000 7 C 2.553399 3.414852 2.618770 3.646976 1.540000 8 H 2.925487 3.892608 2.428308 3.493800 1.847919 9 H 3.341620 4.079198 3.562963 4.583436 2.148263 10 H 2.599575 3.350102 2.918447 3.820209 2.148263 11 C 2.544104 3.432263 1.540000 2.148263 2.660430 12 H 3.162386 4.138266 2.148263 2.978589 2.759016 13 H 2.586879 3.366526 2.148263 2.668339 2.929629 14 H 3.299025 4.066758 2.148263 2.312281 3.601097 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.719113 1.070000 0.000000 9 H 2.331635 1.070000 1.747303 0.000000 10 H 2.636544 1.070000 1.923275 1.747303 0.000000 11 C 3.682411 2.662365 2.277377 3.713070 2.703280 12 H 3.811503 2.354042 1.642847 3.281618 2.635006 13 H 3.817173 2.667908 2.653035 3.711229 2.279174 14 H 4.614259 3.721261 3.226581 4.760228 3.745308 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 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 0.034957 1.230296 0.387410 2 1 0 0.103304 2.163598 0.739939 3 6 0 -0.827245 0.456626 -0.451005 4 1 0 -1.585487 1.209196 -0.390953 5 6 0 0.898329 0.402311 -0.433816 6 1 0 1.722556 1.075427 -0.322170 7 6 0 1.285497 -0.980191 0.123310 8 1 0 0.698546 -1.421417 -0.654963 9 1 0 2.322817 -1.162900 -0.065064 10 1 0 1.105035 -1.003113 1.177733 11 6 0 -1.374522 -0.869339 0.109266 12 1 0 -0.900143 -1.689474 -0.387969 13 1 0 -1.172667 -0.923483 1.158658 14 1 0 -2.431008 -0.916348 -0.053610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8526843 5.4618859 3.5154243 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 0.066059870636 2.324922390910 0.732099584701 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 0.195216728391 4.088607311963 1.398281889668 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 -1.563266863865 0.862897510248 -0.852276681507 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 -2.996137038574 2.285049658672 -0.738793194230 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 C5 Shell 5 SP 6 bf 11 - 14 1.697595048440 0.760258431507 -0.819793424321 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 H6 Shell 6 S 6 bf 15 - 15 3.255159547714 2.032261665326 -0.608812841259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.429236774805 -1.852291854541 0.233021313133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.320060345704 -2.686088963162 -1.237700354023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.389487432676 -2.197563054809 -0.122952402202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.088213935493 -1.895608301608 2.225592333149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.597471058019 -1.642813271564 0.206483192085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -1.701024456110 -3.192643492610 -0.733156054382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.216019833117 -1.745130043932 2.189546050409 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 -4.593939164797 -1.731646410115 -0.101308916372 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 121.2739974878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.202262321550 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0109 ********************************************************************** 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 -- -1.21105 -0.99063 -0.94358 -0.77846 -0.75187 Alpha occ. eigenvalues -- -0.63651 -0.58101 -0.52741 -0.52123 -0.49435 Alpha occ. eigenvalues -- -0.48050 -0.44633 -0.41246 -0.38951 -0.29537 Alpha virt. eigenvalues -- 0.03469 0.08407 0.14582 0.15169 0.16571 Alpha virt. eigenvalues -- 0.20948 0.21826 0.21877 0.22511 0.22847 Alpha virt. eigenvalues -- 0.24440 0.25387 0.26829 0.27306 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21105 -0.99063 -0.94358 -0.77846 -0.75187 1 1 N 1S 0.67238 -0.36869 -0.00923 -0.31096 -0.10647 2 1PX -0.00235 0.00104 -0.18917 -0.14023 0.33594 3 1PY -0.09272 -0.13857 -0.00138 -0.39195 -0.16390 4 1PZ -0.15410 0.01301 -0.00319 -0.28390 -0.10658 5 2 H 1S 0.19083 -0.18581 -0.01060 -0.37838 -0.13527 6 3 C 1S 0.37322 0.11417 0.32553 0.40292 -0.18779 7 1PX 0.14347 -0.05837 -0.16198 0.08165 0.15816 8 1PY 0.07872 -0.20797 -0.05151 0.09392 -0.18170 9 1PZ 0.11630 -0.00467 0.07381 -0.02928 -0.05619 10 4 H 1S 0.15338 0.00526 0.19774 0.18765 -0.24179 11 5 C 1S 0.36575 0.15482 -0.32687 0.17525 0.40027 12 1PX -0.14159 0.05896 -0.14042 -0.15954 0.05964 13 1PY 0.07858 -0.22225 0.05767 -0.03261 0.22328 14 1PZ 0.10931 -0.00017 -0.07003 -0.06775 0.03244 15 6 H 1S 0.14668 0.02956 -0.19622 -0.01233 0.30384 16 7 C 1S 0.14929 0.45676 -0.40987 -0.08332 -0.34569 17 1PX -0.04561 -0.04288 -0.04123 -0.04291 -0.07466 18 1PY 0.06747 0.01920 -0.08056 0.06915 0.18504 19 1PZ -0.01430 -0.04589 0.03247 -0.04434 -0.04222 20 8 H 1S 0.08451 0.26492 -0.15200 -0.03432 -0.15745 21 9 H 1S 0.04734 0.19476 -0.20811 -0.06682 -0.22009 22 10 H 1S 0.07183 0.19717 -0.16335 -0.06751 -0.18042 23 11 C 1S 0.14412 0.42648 0.46221 -0.26608 0.20104 24 1PX 0.05045 0.04368 -0.03484 0.08501 -0.03042 25 1PY 0.06158 -0.01202 0.06965 0.19043 -0.11504 26 1PZ -0.00757 -0.01988 -0.01473 -0.07047 0.02184 27 12 H 1S 0.06545 0.24055 0.16719 -0.17174 0.11324 28 13 H 1S 0.07285 0.19595 0.19579 -0.16229 0.10000 29 14 H 1S 0.04620 0.17942 0.23399 -0.17191 0.11233 6 7 8 9 10 O O O O O Eigenvalues -- -0.63651 -0.58101 -0.52741 -0.52123 -0.49435 1 1 N 1S -0.14834 0.01095 0.01291 0.01997 -0.14715 2 1PX 0.02490 0.02928 0.14019 -0.26684 -0.05316 3 1PY 0.26799 -0.24952 0.02732 -0.03908 0.21442 4 1PZ 0.02433 -0.04774 0.36113 0.13678 -0.11352 5 2 H 1S 0.12495 -0.17360 0.13954 0.00707 0.06900 6 3 C 1S 0.18123 -0.08034 0.12632 -0.09968 0.06189 7 1PX -0.37033 -0.03939 -0.19172 0.02283 -0.06285 8 1PY 0.11334 0.08606 -0.40681 0.09966 0.20240 9 1PZ -0.13980 0.17332 0.05294 0.25981 -0.11491 10 4 H 1S 0.33189 -0.00200 -0.03157 -0.01227 0.18912 11 5 C 1S 0.19618 -0.10160 0.03957 0.09593 0.04138 12 1PX 0.38194 0.03654 0.06632 0.17908 0.13037 13 1PY 0.11881 0.16446 -0.18084 -0.25355 0.15582 14 1PZ -0.11398 0.22034 0.17149 -0.06022 -0.13836 15 6 H 1S 0.35185 0.02717 -0.00362 0.02842 0.17922 16 7 C 1S -0.01076 0.07213 -0.02783 -0.04377 -0.02165 17 1PX 0.23182 0.22951 -0.23310 -0.03636 -0.20575 18 1PY 0.10746 0.04906 0.26480 0.19789 -0.06817 19 1PZ -0.06295 0.50176 0.18958 -0.34762 0.26022 20 8 H 1S -0.10786 -0.32675 -0.10394 0.05741 -0.00060 21 9 H 1S 0.13524 0.12441 -0.23009 -0.03269 -0.17506 22 10 H 1S -0.07770 0.33159 0.13310 -0.24340 0.21010 23 11 C 1S 0.00887 0.04220 -0.02198 0.00584 -0.01583 24 1PX -0.23320 -0.17092 0.24318 0.01725 0.44444 25 1PY 0.15766 0.11165 0.41075 0.13334 -0.23912 26 1PZ -0.09170 0.29706 -0.11983 0.53181 0.24500 27 12 H 1S -0.12379 -0.21372 -0.12861 -0.23071 0.19189 28 13 H 1S -0.08928 0.19804 -0.06560 0.35204 0.24139 29 14 H 1S 0.15878 0.10031 -0.18243 -0.07169 -0.34628 11 12 13 14 15 O O O O O Eigenvalues -- -0.48050 -0.44633 -0.41246 -0.38951 -0.29537 1 1 N 1S 0.02299 0.06808 -0.11342 -0.00274 0.06769 2 1PX 0.05671 -0.31379 -0.07877 0.46866 -0.01619 3 1PY -0.03231 -0.13872 0.35628 -0.04044 -0.33683 4 1PZ 0.01392 0.14103 -0.16124 0.02713 0.71160 5 2 H 1S -0.00781 -0.05662 0.20764 -0.00075 -0.00590 6 3 C 1S 0.09219 -0.05034 0.12564 0.05000 0.12850 7 1PX 0.03820 0.02884 0.33445 -0.21422 0.09796 8 1PY -0.29044 0.14146 -0.12780 0.12414 0.01316 9 1PZ 0.09723 0.17005 -0.27911 -0.35542 -0.30251 10 4 H 1S -0.13887 0.03208 -0.16063 0.25209 0.07941 11 5 C 1S -0.08966 0.02231 0.16387 -0.04698 0.13434 12 1PX 0.02260 0.20250 -0.25896 -0.22400 -0.09753 13 1PY 0.23072 -0.25238 -0.24492 -0.12899 0.02340 14 1PZ -0.07922 0.08839 -0.32366 0.39126 -0.32136 15 6 H 1S 0.08064 -0.00456 -0.17807 -0.24921 0.07035 16 7 C 1S -0.05861 -0.06164 -0.00543 0.00803 -0.06680 17 1PX 0.49987 0.23737 0.19552 0.14506 0.05054 18 1PY -0.21548 0.42971 0.26383 0.21706 -0.20227 19 1PZ -0.12955 0.07490 0.16301 -0.17162 0.07856 20 8 H 1S -0.07155 -0.27572 -0.25168 -0.05199 -0.01250 21 9 H 1S 0.37835 0.07264 0.08855 0.11134 0.02882 22 10 H 1S -0.17273 -0.03480 0.07795 -0.15697 0.05028 23 11 C 1S 0.06975 0.01964 0.03889 -0.02766 -0.07986 24 1PX 0.42162 0.15953 -0.05363 0.07953 -0.09227 25 1PY 0.17531 -0.35101 0.03858 -0.17086 -0.17286 26 1PZ -0.00011 -0.27386 0.09769 0.18491 0.09401 27 12 H 1S 0.05197 0.32004 -0.09793 0.03642 -0.00795 28 13 H 1S 0.07405 -0.15544 0.08637 0.14589 0.05009 29 14 H 1S -0.28492 -0.06835 0.05163 -0.09797 0.03259 16 17 18 19 20 V V V V V Eigenvalues -- 0.03469 0.08407 0.14582 0.15169 0.16571 1 1 N 1S -0.00684 0.46488 -0.06385 -0.03847 -0.00202 2 1PX 0.25090 0.01021 -0.13283 0.24497 0.47769 3 1PY -0.01106 -0.06854 -0.02351 -0.03967 -0.03784 4 1PZ -0.00264 -0.20062 0.15236 0.09362 -0.02012 5 2 H 1S 0.00412 -0.44400 0.01029 0.01217 0.02491 6 3 C 1S -0.30289 -0.11458 -0.08125 -0.15405 0.33409 7 1PX -0.33697 -0.27993 -0.00549 0.36953 0.28032 8 1PY 0.07782 -0.08930 0.14268 0.55618 -0.10302 9 1PZ 0.45481 -0.38427 -0.07220 -0.09464 0.30479 10 4 H 1S 0.21229 -0.12174 -0.06985 0.04649 0.09541 11 5 C 1S 0.30673 -0.09947 -0.19566 -0.03019 -0.31547 12 1PX -0.32051 0.27066 -0.23572 0.19583 0.34129 13 1PY -0.04287 -0.10311 0.59041 -0.13890 0.02383 14 1PZ -0.45022 -0.36361 -0.13330 -0.03562 -0.29155 15 6 H 1S -0.21867 -0.12460 -0.01393 -0.08487 -0.10179 16 7 C 1S -0.02510 0.03064 0.13141 -0.03704 0.04316 17 1PX 0.03828 -0.00638 -0.05881 0.03277 0.02267 18 1PY -0.00882 0.10275 0.58440 -0.08883 0.20210 19 1PZ 0.04479 -0.00926 -0.13177 0.02503 -0.06124 20 8 H 1S -0.04901 0.00578 0.19185 -0.01401 0.08234 21 9 H 1S 0.03860 -0.05650 0.05726 -0.03283 -0.07566 22 10 H 1S 0.05007 0.06658 0.07395 0.00204 0.09024 23 11 C 1S 0.02489 0.04369 0.03287 0.18761 -0.09790 24 1PX 0.03752 0.03178 0.03496 0.20958 -0.06656 25 1PY 0.03055 0.08250 0.15751 0.48434 -0.21282 26 1PZ -0.04230 -0.02607 -0.04573 -0.19521 0.12645 27 12 H 1S 0.06058 -0.02016 0.04491 0.07816 -0.01643 28 13 H 1S -0.05798 0.07150 0.02103 0.04432 -0.09275 29 14 H 1S -0.04551 -0.05501 0.01040 0.09016 0.05316 21 22 23 24 25 V V V V V Eigenvalues -- 0.20948 0.21826 0.21877 0.22511 0.22847 1 1 N 1S 0.07375 0.06866 0.01564 -0.00811 -0.01300 2 1PX -0.03279 0.08750 -0.15494 0.04147 0.02950 3 1PY 0.06858 0.05620 0.03106 -0.01597 -0.02159 4 1PZ -0.00334 -0.01662 -0.01259 -0.02047 -0.01027 5 2 H 1S -0.15700 -0.13201 -0.03414 0.01434 0.03509 6 3 C 1S -0.27321 -0.05632 -0.22862 -0.07279 0.09272 7 1PX 0.23673 0.02544 0.19150 0.09308 -0.21353 8 1PY -0.22940 -0.00631 -0.27397 -0.02595 0.15977 9 1PZ -0.03149 0.00836 -0.08043 0.05024 0.02388 10 4 H 1S 0.48887 0.06753 0.40286 0.13127 -0.26601 11 5 C 1S -0.15301 -0.29200 0.16091 -0.14021 -0.06451 12 1PX -0.10108 -0.29940 0.10406 -0.12741 -0.18312 13 1PY -0.01666 -0.30814 0.10651 -0.10287 -0.12908 14 1PZ -0.03210 -0.06788 0.12097 -0.01843 -0.01174 15 6 H 1S 0.20374 0.55679 -0.22044 0.22554 0.21721 16 7 C 1S 0.05686 -0.08279 -0.07496 0.00092 -0.00112 17 1PX -0.21590 0.05460 0.42887 0.18543 0.34984 18 1PY 0.02906 0.09968 0.01734 0.00454 -0.01482 19 1PZ -0.04914 0.16853 0.07015 -0.19549 -0.15910 20 8 H 1S -0.16894 0.17100 0.35849 0.00609 0.10329 21 9 H 1S 0.18128 0.04541 -0.36442 -0.22120 -0.36971 22 10 H 1S -0.05388 -0.08873 0.09585 0.22834 0.24051 23 11 C 1S 0.03516 -0.03564 -0.05350 0.05138 -0.05364 24 1PX 0.33135 -0.14138 -0.01228 -0.29306 0.38730 25 1PY -0.12824 0.20277 0.10672 -0.06585 -0.12479 26 1PZ -0.10108 0.24610 0.13927 -0.44072 0.01088 27 12 H 1S -0.34506 0.34482 0.13486 -0.16395 -0.22791 28 13 H 1S 0.00122 -0.19789 -0.10022 0.46969 -0.06085 29 14 H 1S 0.30034 -0.07383 0.04590 -0.39617 0.40877 26 27 28 29 V V V V Eigenvalues -- 0.24440 0.25387 0.26829 0.27306 1 1 N 1S -0.00373 0.01030 -0.00879 -0.06588 2 1PX 0.04076 0.01766 -0.00694 -0.04992 3 1PY -0.01871 0.06076 -0.04364 -0.56850 4 1PZ -0.01820 0.07937 -0.01822 -0.29235 5 2 H 1S 0.02850 -0.09330 0.05185 0.62938 6 3 C 1S 0.04362 0.01273 -0.02399 -0.18924 7 1PX -0.05633 0.03901 -0.00145 -0.09560 8 1PY 0.02847 0.08239 0.08596 -0.09945 9 1PZ 0.05277 0.00297 -0.04776 -0.18032 10 4 H 1S -0.06659 -0.01093 -0.01916 0.07637 11 5 C 1S 0.01259 -0.02217 0.02658 -0.15848 12 1PX 0.02506 -0.06448 0.03396 0.07772 13 1PY -0.05114 0.07832 -0.07715 -0.06499 14 1PZ -0.03615 -0.03913 0.03827 -0.15678 15 6 H 1S -0.01087 0.02720 -0.01114 0.06029 16 7 C 1S -0.05265 0.48895 -0.40491 0.10391 17 1PX 0.05951 0.11619 -0.01775 -0.01795 18 1PY 0.11410 -0.04053 0.07536 0.02039 19 1PZ 0.52937 0.14709 0.05097 0.02284 20 8 H 1S 0.45828 -0.13011 0.34697 -0.05660 21 9 H 1S 0.08078 -0.36926 0.25069 -0.04322 22 10 H 1S -0.45484 -0.41696 0.22946 -0.08308 23 11 C 1S -0.15232 0.39220 0.46731 0.03580 24 1PX 0.07157 -0.03387 -0.00562 0.02420 25 1PY -0.09541 -0.10172 -0.15473 0.03917 26 1PZ -0.24634 0.06536 0.05359 0.03785 27 12 H 1S -0.18308 -0.22665 -0.38907 0.01303 28 13 H 1S 0.33188 -0.27235 -0.32735 -0.05055 29 14 H 1S 0.11891 -0.24721 -0.25050 -0.00324 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.52621 2 1PX -0.00990 1.18251 3 1PY -0.03932 0.00519 1.30586 4 1PZ 0.17503 -0.01042 -0.35680 1.66792 5 2 H 1S 0.54470 0.04346 0.71556 0.19821 0.69794 6 3 C 1S 0.11264 -0.21253 -0.17066 -0.10302 0.00942 7 1PX 0.22223 -0.20657 -0.16470 -0.22786 -0.03123 8 1PY 0.17861 -0.29348 -0.02674 -0.26066 -0.06413 9 1PZ 0.33141 -0.54149 -0.22703 -0.20493 -0.14318 10 4 H 1S 0.02182 -0.07347 -0.02734 0.02752 0.00706 11 5 C 1S 0.10193 0.20299 -0.18048 -0.08717 0.01589 12 1PX -0.21140 -0.22147 0.18947 0.19664 0.02408 13 1PY 0.18460 0.32158 -0.06715 -0.26418 -0.06114 14 1PZ 0.30119 0.53262 -0.25906 -0.19851 -0.13129 15 6 H 1S 0.02093 0.06928 -0.03339 0.02304 0.00376 16 7 C 1S -0.01331 0.01056 0.03771 -0.05699 0.01982 17 1PX 0.01997 -0.01025 -0.01446 0.00888 -0.01794 18 1PY -0.04017 -0.00644 0.07181 -0.08305 0.06137 19 1PZ -0.02650 -0.04179 -0.00644 0.03642 0.01042 20 8 H 1S 0.01546 0.03352 -0.00092 -0.01762 -0.00815 21 9 H 1S 0.02969 0.02215 -0.02226 -0.01450 -0.01587 22 10 H 1S -0.02587 -0.03878 0.00901 0.03051 0.02432 23 11 C 1S -0.01751 -0.00353 0.04552 -0.06255 0.02684 24 1PX -0.02816 -0.00746 0.03082 -0.02454 0.03222 25 1PY -0.03252 0.00599 0.06222 -0.08074 0.05298 26 1PZ -0.02405 0.03611 -0.01809 0.04283 0.00426 27 12 H 1S 0.02018 -0.03597 -0.00768 -0.01284 -0.01572 28 13 H 1S -0.02972 0.04137 0.00616 0.03266 0.02700 29 14 H 1S 0.02876 -0.01743 -0.01868 -0.01480 -0.01577 6 7 8 9 10 6 3 C 1S 1.14151 7 1PX -0.10203 0.86293 8 1PY -0.03279 -0.08434 0.93373 9 1PZ -0.18247 0.00689 -0.04533 0.98041 10 4 H 1S 0.60137 -0.53304 0.49487 -0.21933 0.83874 11 5 C 1S 0.22209 0.34521 -0.04663 -0.21462 -0.03047 12 1PX -0.33361 -0.41157 0.09555 0.36048 0.06853 13 1PY -0.02437 -0.06857 0.05228 0.01605 0.01624 14 1PZ -0.21763 -0.37882 0.04696 0.25396 0.10438 15 6 H 1S -0.03306 -0.07894 0.02124 0.10381 0.03695 16 7 C 1S -0.02722 -0.01517 0.01907 0.02636 0.01912 17 1PX 0.03771 0.02887 -0.01068 -0.05184 -0.02526 18 1PY -0.00838 -0.00217 0.01376 0.03732 0.02925 19 1PZ 0.03864 0.04835 -0.01138 -0.03584 -0.02269 20 8 H 1S -0.02537 -0.03456 -0.00072 0.02764 0.02134 21 9 H 1S 0.03211 0.02678 -0.01624 -0.03642 -0.01415 22 10 H 1S 0.02084 0.03932 -0.00037 -0.01680 -0.00489 23 11 C 1S 0.20108 -0.10855 -0.35730 0.17378 -0.02185 24 1PX 0.19328 0.01618 -0.24516 0.10862 -0.01721 25 1PY 0.38787 -0.19742 -0.52234 0.30807 -0.03924 26 1PZ -0.17695 0.07299 0.26644 -0.00214 0.03901 27 12 H 1S 0.01279 0.00726 -0.01468 -0.02954 0.02922 28 13 H 1S 0.01566 0.00291 0.00656 0.03572 0.04255 29 14 H 1S -0.02025 -0.03415 -0.00784 -0.00310 -0.00899 11 12 13 14 15 11 5 C 1S 1.14490 12 1PX 0.10609 0.88239 13 1PY -0.03309 0.08928 0.93269 14 1PZ -0.18204 -0.00443 -0.03974 1.02284 15 6 H 1S 0.60546 0.57636 0.45338 -0.18010 0.83225 16 7 C 1S 0.16866 0.06871 -0.32756 0.16582 -0.01042 17 1PX -0.10765 0.06312 0.12581 -0.05633 0.00106 18 1PY 0.43536 0.14954 -0.61583 0.35082 -0.04282 19 1PZ -0.13482 -0.04268 0.21532 0.00941 0.02786 20 8 H 1S 0.05153 -0.01631 -0.07262 -0.03483 0.02018 21 9 H 1S -0.01811 0.03276 -0.01159 -0.00417 -0.00865 22 10 H 1S 0.01887 -0.00282 0.00254 0.03222 0.04272 23 11 C 1S -0.02178 0.01240 0.01619 0.02537 0.01795 24 1PX -0.03711 0.02740 0.01101 0.05623 0.02863 25 1PY -0.01694 0.01164 0.01792 0.03729 0.02990 26 1PZ 0.03491 -0.04354 -0.00674 -0.03710 -0.02333 27 12 H 1S -0.03288 0.03926 0.00865 0.03138 0.01980 28 13 H 1S 0.02404 -0.04166 0.00156 -0.02030 -0.00723 29 14 H 1S 0.03404 -0.03069 -0.01444 -0.04023 -0.01516 16 17 18 19 20 16 7 C 1S 1.09124 17 1PX -0.00144 1.17094 18 1PY -0.06016 0.06210 1.13406 19 1PZ 0.03704 -0.02845 0.03230 1.14384 20 8 H 1S 0.50835 -0.46409 -0.46087 -0.50315 0.81248 21 9 H 1S 0.50791 0.81880 -0.13017 -0.14800 0.03110 22 10 H 1S 0.54021 -0.19107 -0.07400 0.78877 -0.00834 23 11 C 1S -0.03442 0.02296 0.02547 0.00847 0.00501 24 1PX -0.01843 -0.00230 0.02168 0.01205 0.03163 25 1PY 0.02931 -0.03127 -0.03297 -0.02646 0.00040 26 1PZ 0.00575 -0.01216 -0.01954 -0.03037 -0.01775 27 12 H 1S 0.00060 -0.02493 -0.00388 -0.00600 0.09199 28 13 H 1S -0.00377 -0.00405 -0.00456 0.00806 -0.00490 29 14 H 1S 0.01468 -0.01073 -0.00502 0.00346 0.00031 21 22 23 24 25 21 9 H 1S 0.84861 22 10 H 1S 0.02861 0.81842 23 11 C 1S 0.01438 -0.00622 1.08809 24 1PX 0.00919 0.00197 -0.00975 1.15060 25 1PY -0.00576 -0.00321 -0.02168 -0.04377 1.10757 26 1PZ 0.00521 0.00667 0.01229 0.01840 0.03334 27 12 H 1S -0.00004 0.00045 0.50363 0.37442 -0.63530 28 13 H 1S 0.01131 0.02535 0.50506 0.16344 -0.03807 29 14 H 1S -0.00814 0.01157 0.51054 -0.82857 -0.01398 26 27 28 29 26 1PZ 1.17511 27 12 H 1S -0.39360 0.83222 28 13 H 1S 0.82042 0.03332 0.82593 29 14 H 1S -0.13983 0.02889 0.02726 0.84806 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.52621 2 1PX 0.00000 1.18251 3 1PY 0.00000 0.00000 1.30586 4 1PZ 0.00000 0.00000 0.00000 1.66792 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.69794 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.14151 7 1PX 0.00000 0.86293 8 1PY 0.00000 0.00000 0.93373 9 1PZ 0.00000 0.00000 0.00000 0.98041 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83874 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.14490 12 1PX 0.00000 0.88239 13 1PY 0.00000 0.00000 0.93269 14 1PZ 0.00000 0.00000 0.00000 1.02284 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.83225 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.09124 17 1PX 0.00000 1.17094 18 1PY 0.00000 0.00000 1.13406 19 1PZ 0.00000 0.00000 0.00000 1.14384 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.81248 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84861 22 10 H 1S 0.00000 0.81842 23 11 C 1S 0.00000 0.00000 1.08809 24 1PX 0.00000 0.00000 0.00000 1.15060 25 1PY 0.00000 0.00000 0.00000 0.00000 1.10757 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.17511 27 12 H 1S 0.00000 0.83222 28 13 H 1S 0.00000 0.00000 0.82593 29 14 H 1S 0.00000 0.00000 0.00000 0.84806 Gross orbital populations: 1 1 1 N 1S 1.52621 2 1PX 1.18251 3 1PY 1.30586 4 1PZ 1.66792 5 2 H 1S 0.69794 6 3 C 1S 1.14151 7 1PX 0.86293 8 1PY 0.93373 9 1PZ 0.98041 10 4 H 1S 0.83874 11 5 C 1S 1.14490 12 1PX 0.88239 13 1PY 0.93269 14 1PZ 1.02284 15 6 H 1S 0.83225 16 7 C 1S 1.09124 17 1PX 1.17094 18 1PY 1.13406 19 1PZ 1.14384 20 8 H 1S 0.81248 21 9 H 1S 0.84861 22 10 H 1S 0.81842 23 11 C 1S 1.08809 24 1PX 1.15060 25 1PY 1.10757 26 1PZ 1.17511 27 12 H 1S 0.83222 28 13 H 1S 0.82593 29 14 H 1S 0.84806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.682504 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.697939 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.918581 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.838742 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.982825 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832247 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 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 4.540087 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.812477 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848607 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818418 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.521367 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832224 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 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.825928 0.000000 14 H 0.000000 0.848056 Mulliken charges: 1 1 N -0.682504 2 H 0.302061 3 C 0.081419 4 H 0.161258 5 C 0.017175 6 H 0.167753 7 C -0.540087 8 H 0.187523 9 H 0.151393 10 H 0.181582 11 C -0.521367 12 H 0.167776 13 H 0.174072 14 H 0.151944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.380443 3 C 0.242677 5 C 0.184928 7 C -0.019589 11 C -0.027574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0850 Y= 0.7325 Z= 0.0743 Tot= 0.7411 N-N= 1.212739974878D+02 E-N=-2.046925438665D+02 KE=-1.853037220915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.211049 -1.082130 2 O -0.990632 -0.980330 3 O -0.943578 -0.962240 4 O -0.778464 -0.752209 5 O -0.751866 -0.755838 6 O -0.636509 -0.623564 7 O -0.581013 -0.583115 8 O -0.527411 -0.499405 9 O -0.521229 -0.509608 10 O -0.494353 -0.498444 11 O -0.480501 -0.476028 12 O -0.446334 -0.437149 13 O -0.412461 -0.420018 14 O -0.389509 -0.381815 15 O -0.295366 -0.303295 16 V 0.034690 -0.276769 17 V 0.084068 -0.239321 18 V 0.145821 -0.172105 19 V 0.151692 -0.161101 20 V 0.165712 -0.178999 21 V 0.209480 -0.228580 22 V 0.218263 -0.215800 23 V 0.218775 -0.213034 24 V 0.225112 -0.215980 25 V 0.228470 -0.205534 26 V 0.244404 -0.208306 27 V 0.253875 -0.232028 28 V 0.268287 -0.225314 29 V 0.273056 -0.140643 Total kinetic energy from orbitals=-1.853037220915D+01 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 -0.081443986 -0.028989624 -0.021578227 2 1 0.006544513 0.006336997 0.003899804 3 6 -0.018399176 -0.007074752 -0.019976088 4 1 0.054029475 0.016318763 0.037788600 5 6 -0.026458318 -0.034460021 0.024065268 6 1 0.056176845 0.014819797 -0.025001764 7 6 0.039479122 -0.029903266 -0.009599068 8 1 -0.020574027 0.046240115 0.003240534 9 1 -0.002018309 0.005595391 -0.012802823 10 1 -0.013295473 0.010946279 0.006211099 11 6 0.022730721 -0.018220099 0.004539821 12 1 0.000107454 0.016937467 -0.001740856 13 1 -0.016194550 -0.001805115 -0.001876528 14 1 -0.000684291 0.003258069 0.012830231 ------------------------------------------------------------------- Cartesian Forces: Max 0.081443986 RMS 0.025430078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071239222 RMS 0.024196834 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00868 0.01651 0.02153 Eigenvalues --- 0.03323 0.05720 0.05720 0.05904 0.07407 Eigenvalues --- 0.07416 0.12018 0.13195 0.13384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16096 0.18529 0.23481 0.28519 0.28519 Eigenvalues --- 0.29759 0.35767 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47688 RFO step: Lambda=-1.34816144D-01 EMin= 2.36824039D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.14977527 RMS(Int)= 0.01018988 Iteration 2 RMS(Cart)= 0.01025539 RMS(Int)= 0.00457387 Iteration 3 RMS(Cart)= 0.00012812 RMS(Int)= 0.00457281 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00457281 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00457281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.00629 0.00000 -0.00591 -0.00591 1.88382 R2 2.70231 0.03873 0.00000 0.05321 0.06088 2.76319 R3 2.74198 0.03250 0.00000 0.04455 0.05238 2.79436 R4 2.02201 0.02506 0.00000 0.02838 0.02838 2.05039 R5 3.26264 -0.00288 0.00000 -0.03590 -0.04931 3.21333 R6 2.91018 -0.00009 0.00000 -0.00013 -0.00013 2.91005 R7 2.02201 0.02129 0.00000 0.02411 0.02411 2.04612 R8 2.91018 0.02442 0.00000 0.03339 0.03339 2.94357 R9 2.02201 0.02315 0.00000 0.02621 0.02621 2.04822 R10 2.02201 0.01310 0.00000 0.01484 0.01484 2.03684 R11 2.02201 0.00904 0.00000 0.01023 0.01023 2.03224 R12 2.02201 0.01570 0.00000 0.01778 0.01778 2.03979 R13 2.02201 0.01575 0.00000 0.01784 0.01784 2.03985 R14 2.02201 0.01308 0.00000 0.01481 0.01481 2.03682 A1 2.42316 -0.03457 0.00000 -0.06486 -0.06570 2.35747 A2 2.33426 -0.02375 0.00000 -0.04575 -0.04926 2.28500 A3 1.58463 0.03428 0.00000 0.08166 0.08744 1.67207 A4 2.05646 -0.06012 0.00000 -0.08612 -0.07615 1.98032 A5 2.38885 -0.01584 0.00000 -0.02743 -0.03578 2.35307 A6 1.91063 -0.01402 0.00000 -0.01385 -0.01598 1.89466 A7 1.90125 0.04713 0.00000 0.09931 0.09764 1.99890 A8 1.61113 0.02668 0.00000 0.06501 0.07082 1.68195 A9 2.04554 -0.05448 0.00000 -0.07413 -0.06538 1.98016 A10 2.42058 -0.01431 0.00000 -0.02651 -0.03626 2.38432 A11 1.85784 0.04723 0.00000 0.10283 0.10253 1.96036 A12 1.91063 -0.01334 0.00000 -0.01326 -0.01582 1.89482 A13 1.53993 0.07124 0.00000 0.13991 0.13649 1.67642 A14 1.91063 0.00329 0.00000 0.00552 0.00484 1.91547 A15 1.91063 0.01138 0.00000 0.02105 0.01897 1.92960 A16 1.91063 -0.02087 0.00000 -0.03751 -0.03992 1.87071 A17 2.23371 -0.03114 0.00000 -0.06049 -0.06545 2.16826 A18 1.91063 -0.01064 0.00000 -0.02305 -0.02332 1.88732 A19 1.91063 0.00697 0.00000 0.01382 0.01376 1.92439 A20 1.91063 0.00542 0.00000 0.01118 0.01111 1.92174 A21 1.91063 0.00002 0.00000 -0.00081 -0.00081 1.90983 A22 1.91063 -0.00416 0.00000 -0.00639 -0.00652 1.90411 A23 1.91063 -0.00497 0.00000 -0.01091 -0.01090 1.89973 A24 1.91063 -0.00329 0.00000 -0.00688 -0.00688 1.90375 D1 -0.24683 -0.00324 0.00000 0.01385 0.01422 -0.23261 D2 -2.21203 0.00726 0.00000 0.00290 0.00494 -2.20709 D3 0.22018 0.00276 0.00000 -0.01712 -0.01684 0.20334 D4 2.19795 -0.01173 0.00000 -0.01461 -0.01487 2.18308 D5 0.05441 -0.00109 0.00000 -0.00126 -0.00145 0.05296 D6 2.66511 0.05347 0.00000 0.17569 0.16783 2.83293 D7 -2.59580 -0.05149 0.00000 -0.17215 -0.16464 -2.76044 D8 0.01490 0.00306 0.00000 0.00481 0.00463 0.01953 D9 -1.89327 -0.00844 0.00000 -0.00791 -0.00107 -1.89434 D10 0.20113 -0.00594 0.00000 -0.00043 0.00648 0.20760 D11 2.29552 -0.00664 0.00000 -0.00251 0.00436 2.29988 D12 2.61448 -0.01355 0.00000 -0.05891 -0.06150 2.55299 D13 -1.57431 -0.01105 0.00000 -0.05143 -0.05395 -1.62825 D14 0.52009 -0.01175 0.00000 -0.05351 -0.05606 0.46403 D15 -0.87630 0.01639 0.00000 0.04848 0.04413 -0.83218 D16 1.21809 0.01889 0.00000 0.05596 0.05168 1.26977 D17 -2.97070 0.01819 0.00000 0.05388 0.04956 -2.92114 D18 1.95678 0.01162 0.00000 0.01345 0.00739 1.96418 D19 -2.40570 0.01571 0.00000 0.02512 0.01903 -2.38667 D20 -0.31131 0.01167 0.00000 0.01316 0.00506 -0.30625 D21 0.98024 -0.02113 0.00000 -0.05560 -0.05080 0.92945 D22 2.90094 -0.01703 0.00000 -0.04394 -0.03915 2.86179 D23 -1.28785 -0.02108 0.00000 -0.05590 -0.05313 -1.34098 D24 -2.52374 0.00972 0.00000 0.04901 0.05233 -2.47142 D25 -0.60304 0.01381 0.00000 0.06067 0.06397 -0.53908 D26 1.49135 0.00977 0.00000 0.04871 0.04999 1.54134 Item Value Threshold Converged? Maximum Force 0.071239 0.000450 NO RMS Force 0.024197 0.000300 NO Maximum Displacement 0.460624 0.001800 NO RMS Displacement 0.153062 0.001200 NO Predicted change in Energy=-6.608525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.528667 0.593672 -0.003303 2 1 0 -3.494051 -0.401441 -0.051346 3 6 0 -2.966932 1.607250 0.888429 4 1 0 -2.671322 0.914529 1.669464 5 6 0 -2.840773 1.626703 -0.807192 6 1 0 -2.477219 0.957563 -1.576898 7 6 0 -3.813232 2.652940 -1.461028 8 1 0 -3.492702 3.504947 -0.872712 9 1 0 -3.514990 2.839190 -2.479913 10 1 0 -4.817389 2.268126 -1.471196 11 6 0 -4.021603 2.571583 1.462122 12 1 0 -3.917626 3.548363 1.014670 13 1 0 -5.014188 2.196327 1.264261 14 1 0 -3.884393 2.660255 2.527507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.996873 0.000000 3 C 1.462215 2.279445 0.000000 4 H 1.906867 2.317293 1.085018 0.000000 5 C 1.478712 2.260850 1.700419 2.582582 0.000000 6 H 1.927216 2.282136 2.596103 3.252444 1.082759 7 C 2.539000 3.379100 2.707331 3.758459 1.557671 8 H 3.038534 3.991805 2.641838 3.721235 1.989247 9 H 3.343073 4.049699 3.628192 4.651175 2.173175 10 H 2.572802 3.300573 3.070631 4.037521 2.181590 11 C 2.510496 3.377539 1.539932 2.147575 2.727075 12 H 3.149247 4.112999 2.165105 2.986489 2.858596 13 H 2.526261 3.284819 2.163219 2.701152 3.055997 14 H 3.286686 4.022043 2.153400 2.292453 3.643842 6 7 8 9 10 6 H 0.000000 7 C 2.161633 0.000000 8 H 2.831298 1.083870 0.000000 9 H 2.330864 1.077851 1.739778 0.000000 10 H 2.684240 1.075414 1.908587 1.743521 0.000000 11 C 3.771713 2.931696 2.569504 3.983454 3.054458 12 H 3.937416 2.634723 1.935112 3.588476 2.937365 13 H 4.005363 3.012971 2.931563 4.084080 2.743467 14 H 4.661055 3.989177 3.525396 5.024215 4.124788 11 12 13 14 11 C 0.000000 12 H 1.079408 0.000000 13 H 1.079440 1.758620 0.000000 14 H 1.077838 1.754570 1.757116 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 -0.012747 1.149911 0.468405 2 1 0 0.017163 2.092979 0.790096 3 6 0 -0.836438 0.406588 -0.483999 4 1 0 -1.606132 1.165411 -0.578985 5 6 0 0.863891 0.418949 -0.471695 6 1 0 1.645648 1.166946 -0.513225 7 6 0 1.460685 -0.889428 0.126911 8 1 0 0.917144 -1.569018 -0.519227 9 1 0 2.503464 -0.966989 -0.134548 10 1 0 1.384108 -0.883188 1.199577 11 6 0 -1.470862 -0.862773 0.114016 12 1 0 -0.996427 -1.743910 -0.290498 13 1 0 -1.359258 -0.862937 1.187671 14 1 0 -2.520140 -0.888688 -0.131096 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1881561 4.7681373 3.3798017 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 119.7491933551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.003318 -0.000449 -0.017962 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139809244541 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0076 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 -0.068204290 0.005375621 -0.016082659 2 1 0.014345324 0.002643419 0.004003441 3 6 -0.027049853 -0.024780857 -0.031648342 4 1 0.047182999 0.018281212 0.015275776 5 6 -0.044011861 -0.033438563 0.028995613 6 1 0.047891027 0.016944278 -0.006634229 7 6 0.045987625 -0.017889984 0.012652496 8 1 -0.020686166 0.020878991 -0.000323675 9 1 0.000325864 0.001783005 -0.009267694 10 1 -0.009426046 0.007490576 0.006777456 11 6 0.025204693 -0.007040756 -0.008266375 12 1 -0.001291319 0.009093904 -0.002439866 13 1 -0.010126942 -0.001575051 -0.001802577 14 1 -0.000141055 0.002234206 0.008760635 ------------------------------------------------------------------- Cartesian Forces: Max 0.068204290 RMS 0.022679199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043509209 RMS 0.016198316 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.25D-02 DEPred=-6.61D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2783D+00 Trust test= 9.45D-01 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.609 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.24293708 RMS(Int)= 0.03983587 Iteration 2 RMS(Cart)= 0.04130888 RMS(Int)= 0.01935829 Iteration 3 RMS(Cart)= 0.00218795 RMS(Int)= 0.01927600 Iteration 4 RMS(Cart)= 0.00003407 RMS(Int)= 0.01927599 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.01927599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88382 -0.00233 -0.01182 0.00000 -0.01182 1.87200 R2 2.76319 0.02123 0.12175 0.00000 0.14621 2.90939 R3 2.79436 0.01602 0.10476 0.00000 0.12799 2.92235 R4 2.05039 0.01218 0.05676 0.00000 0.05676 2.10715 R5 3.21333 -0.04351 -0.09862 0.00000 -0.14392 3.06941 R6 2.91005 -0.00904 -0.00026 0.00000 -0.00026 2.90980 R7 2.04612 0.01032 0.04822 0.00000 0.04822 2.09434 R8 2.94357 -0.00617 0.06679 0.00000 0.06679 3.01036 R9 2.04822 0.01012 0.05242 0.00000 0.05242 2.10064 R10 2.03684 0.00916 0.02967 0.00000 0.02967 2.06652 R11 2.03224 0.00606 0.02046 0.00000 0.02046 2.05270 R12 2.03979 0.00912 0.03556 0.00000 0.03556 2.07535 R13 2.03985 0.01019 0.03568 0.00000 0.03568 2.07553 R14 2.03682 0.00883 0.02962 0.00000 0.02962 2.06644 A1 2.35747 -0.02294 -0.13139 0.00000 -0.12923 2.22824 A2 2.28500 -0.01562 -0.09852 0.00000 -0.10666 2.17834 A3 1.67207 0.02633 0.17488 0.00000 0.18987 1.86195 A4 1.98032 -0.04229 -0.15229 0.00000 -0.08835 1.89197 A5 2.35307 -0.01763 -0.07156 0.00000 -0.09169 2.26138 A6 1.89466 0.00306 -0.03196 0.00000 -0.04373 1.85093 A7 1.99890 0.02223 0.19529 0.00000 0.17141 2.17031 A8 1.68195 0.02162 0.14165 0.00000 0.16040 1.84235 A9 1.98016 -0.04096 -0.13076 0.00000 -0.07365 1.90651 A10 2.38432 -0.01630 -0.07252 0.00000 -0.09994 2.28438 A11 1.96036 0.02239 0.20505 0.00000 0.18822 2.14858 A12 1.89482 0.00267 -0.03163 0.00000 -0.04601 1.84881 A13 1.67642 0.03785 0.27297 0.00000 0.25648 1.93290 A14 1.91547 0.00020 0.00967 0.00000 0.00586 1.92133 A15 1.92960 0.00225 0.03794 0.00000 0.02665 1.95626 A16 1.87071 -0.00947 -0.07985 0.00000 -0.08948 1.78123 A17 2.16826 -0.02301 -0.13091 0.00000 -0.15018 2.01808 A18 1.88732 -0.00286 -0.04663 0.00000 -0.04537 1.84195 A19 1.92439 0.00290 0.02752 0.00000 0.02715 1.95154 A20 1.92174 0.00169 0.02222 0.00000 0.02183 1.94357 A21 1.90983 0.00193 -0.00162 0.00000 -0.00157 1.90825 A22 1.90411 -0.00266 -0.01304 0.00000 -0.01378 1.89033 A23 1.89973 -0.00239 -0.02180 0.00000 -0.02174 1.87799 A24 1.90375 -0.00157 -0.01376 0.00000 -0.01373 1.89002 D1 -0.23261 0.00150 0.02844 0.00000 0.02832 -0.20429 D2 -2.20709 -0.00301 0.00988 0.00000 0.01625 -2.19084 D3 0.20334 0.00022 -0.03368 0.00000 -0.03199 0.17135 D4 2.18308 0.00183 -0.02973 0.00000 -0.03064 2.15245 D5 0.05296 -0.00147 -0.00290 0.00000 -0.00110 0.05186 D6 2.83293 0.03654 0.33565 0.00000 0.29494 3.12788 D7 -2.76044 -0.03733 -0.32929 0.00000 -0.28786 -3.04830 D8 0.01953 0.00068 0.00926 0.00000 0.00818 0.02772 D9 -1.89434 0.00165 -0.00215 0.00000 0.02269 -1.87166 D10 0.20760 0.00128 0.01295 0.00000 0.03819 0.24580 D11 2.29988 0.00160 0.00872 0.00000 0.03377 2.33365 D12 2.55299 -0.01153 -0.12299 0.00000 -0.13527 2.41772 D13 -1.62825 -0.01189 -0.10789 0.00000 -0.11976 -1.74801 D14 0.46403 -0.01157 -0.11212 0.00000 -0.12418 0.33984 D15 -0.83218 0.01004 0.08826 0.00000 0.07507 -0.75710 D16 1.26977 0.00968 0.10336 0.00000 0.09058 1.36035 D17 -2.92114 0.01000 0.09912 0.00000 0.08616 -2.83498 D18 1.96418 -0.00070 0.01479 0.00000 -0.00899 1.95518 D19 -2.38667 0.00505 0.03807 0.00000 0.01529 -2.37137 D20 -0.30625 0.00305 0.01011 0.00000 -0.02069 -0.32694 D21 0.92945 -0.01474 -0.10159 0.00000 -0.08743 0.84201 D22 2.86179 -0.00899 -0.07831 0.00000 -0.06315 2.79864 D23 -1.34098 -0.01099 -0.10627 0.00000 -0.09913 -1.44011 D24 -2.47142 0.00710 0.10465 0.00000 0.12029 -2.35112 D25 -0.53908 0.01285 0.12793 0.00000 0.14458 -0.39450 D26 1.54134 0.01085 0.09998 0.00000 0.10859 1.64994 Item Value Threshold Converged? Maximum Force 0.043509 0.000450 NO RMS Force 0.016198 0.000300 NO Maximum Displacement 0.786067 0.001800 NO RMS Displacement 0.266272 0.001200 NO Predicted change in Energy=-5.334204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.826860 0.670715 -0.015404 2 1 0 -3.758277 -0.316477 -0.060947 3 6 0 -3.013777 1.630338 0.872479 4 1 0 -2.476304 0.998793 1.617877 5 6 0 -2.885169 1.655716 -0.746482 6 1 0 -2.280992 1.033014 -1.436041 7 6 0 -3.751055 2.619767 -1.673057 8 1 0 -3.725886 3.662502 -1.288681 9 1 0 -3.276005 2.725770 -2.652318 10 1 0 -4.739720 2.215923 -1.871484 11 6 0 -3.997750 2.497170 1.679557 12 1 0 -4.028237 3.531091 1.310537 13 1 0 -5.015969 2.087166 1.641690 14 1 0 -3.679085 2.528521 2.725140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.990619 0.000000 3 C 1.539583 2.283780 0.000000 4 H 2.144585 2.488341 1.115053 0.000000 5 C 1.546442 2.263143 1.624260 2.487753 0.000000 6 H 2.130534 2.427834 2.494601 3.060348 1.108277 7 C 2.559758 3.349698 2.828834 3.883657 1.593014 8 H 3.253032 4.164210 3.050804 4.135804 2.242315 9 H 3.388216 4.025302 3.700396 4.675097 2.220355 10 H 2.581862 3.264096 3.294105 4.333601 2.240272 11 C 2.497606 3.317124 1.539797 2.136290 2.798490 12 H 3.159181 4.093608 2.198611 2.985882 3.009147 13 H 2.483198 3.202852 2.192978 2.763155 3.229524 14 H 3.314191 3.982783 2.163728 2.238924 3.666640 6 7 8 9 10 6 H 0.000000 7 C 2.176016 0.000000 8 H 3.003937 1.111609 0.000000 9 H 2.309719 1.093554 1.714458 0.000000 10 H 2.763010 1.086242 1.860137 1.735542 0.000000 11 C 3.846812 3.363912 3.200366 4.397535 3.638614 12 H 4.103285 3.131960 2.620041 4.113224 3.515840 13 H 4.250148 3.587648 3.568343 4.676943 3.526370 14 H 4.637524 4.399732 4.171194 5.396150 4.727749 11 12 13 14 11 C 0.000000 12 H 1.098225 0.000000 13 H 1.098321 1.780505 0.000000 14 H 1.093515 1.768660 1.776490 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 -0.044095 1.045317 0.594914 2 1 0 -0.041013 2.014046 0.801988 3 6 0 -0.824895 0.323744 -0.518640 4 1 0 -1.559422 1.059020 -0.922599 5 6 0 0.798474 0.377510 -0.516659 6 1 0 1.498787 1.160533 -0.869810 7 6 0 1.705995 -0.762979 0.126289 8 1 0 1.374665 -1.768196 -0.213468 9 1 0 2.720566 -0.708128 -0.278060 10 1 0 1.813930 -0.642042 1.200368 11 6 0 -1.657693 -0.801606 0.122462 12 1 0 -1.242794 -1.793804 -0.100023 13 1 0 -1.712127 -0.687127 1.213443 14 1 0 -2.675211 -0.771535 -0.276947 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7704875 3.8875354 3.1435801 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3282537259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.014963 -0.001062 -0.013650 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.809067020747E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002635610 0.055499284 -0.004920096 2 1 0.018582523 -0.004397829 0.003231731 3 6 -0.042671151 -0.045864859 -0.036263324 4 1 0.022222395 0.016449335 -0.015166697 5 6 -0.068388883 -0.028588757 0.016786366 6 1 0.021319119 0.016962708 0.016711974 7 6 0.040891154 -0.001805698 0.024883885 8 1 -0.008325792 -0.011616849 0.002547044 9 1 0.002981858 -0.003922453 -0.001034955 10 1 -0.003373816 0.001747722 0.008383645 11 6 0.021271697 0.006632602 -0.013621187 12 1 -0.001257505 -0.002196941 -0.000592169 13 1 0.000388811 0.000243865 -0.001978638 14 1 -0.001004801 0.000857870 0.001032419 ------------------------------------------------------------------- Cartesian Forces: Max 0.068388883 RMS 0.021728335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057587649 RMS 0.012999624 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.01552 0.02210 0.02702 Eigenvalues --- 0.04078 0.04345 0.05047 0.05335 0.05603 Eigenvalues --- 0.05824 0.10008 0.12259 0.13310 0.14678 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.17493 0.17764 0.18989 0.28466 0.28510 Eigenvalues --- 0.30266 0.37079 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37446 0.40184 Eigenvalues --- 0.47772 RFO step: Lambda=-6.24024886D-02 EMin= 2.36824335D-03 Quartic linear search produced a step of 0.39212. Iteration 1 RMS(Cart)= 0.09287953 RMS(Int)= 0.02418516 Iteration 2 RMS(Cart)= 0.03946775 RMS(Int)= 0.00839849 Iteration 3 RMS(Cart)= 0.00051268 RMS(Int)= 0.00838580 Iteration 4 RMS(Cart)= 0.00000570 RMS(Int)= 0.00838580 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00838580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87200 0.00552 -0.00463 0.01339 0.00876 1.88075 R2 2.90939 -0.02423 0.05733 -0.07937 -0.01672 2.89267 R3 2.92235 -0.02768 0.05019 -0.09085 -0.03533 2.88702 R4 2.10715 -0.00874 0.02226 -0.03165 -0.00939 2.09776 R5 3.06941 -0.05759 -0.05643 -0.24830 -0.31591 2.75350 R6 2.90980 -0.01722 -0.00010 -0.05203 -0.05213 2.85767 R7 2.09434 -0.00831 0.01891 -0.02923 -0.01032 2.08402 R8 3.01036 -0.04716 0.02619 -0.15607 -0.12988 2.88048 R9 2.10064 -0.01020 0.02055 -0.03436 -0.01381 2.08683 R10 2.06652 0.00184 0.01164 -0.00076 0.01088 2.07740 R11 2.05270 0.00089 0.00802 -0.00141 0.00661 2.05931 R12 2.07535 -0.00183 0.01394 -0.01081 0.00314 2.07848 R13 2.07553 -0.00038 0.01399 -0.00746 0.00653 2.08205 R14 2.06644 0.00072 0.01162 -0.00360 0.00802 2.07446 A1 2.22824 -0.01387 -0.05067 -0.06638 -0.12034 2.10790 A2 2.17834 -0.01128 -0.04182 -0.04745 -0.09841 2.07993 A3 1.86195 0.00711 0.07445 0.05660 0.13269 1.99464 A4 1.89197 -0.00771 -0.03464 0.01853 0.00059 1.89256 A5 2.26138 -0.01671 -0.03595 -0.07310 -0.11484 2.14654 A6 1.85093 0.01486 -0.01715 0.10132 0.06740 1.91833 A7 2.17031 0.00233 0.06721 -0.02238 0.02380 2.19411 A8 1.84235 0.00648 0.06289 0.06089 0.12955 1.97190 A9 1.90651 -0.00915 -0.02888 0.00692 -0.00782 1.89869 A10 2.28438 -0.01535 -0.03919 -0.06361 -0.11223 2.17215 A11 2.14858 0.00272 0.07380 -0.02045 0.03459 2.18317 A12 1.84881 0.01340 -0.01804 0.09320 0.05902 1.90783 A13 1.93290 0.00001 0.10057 -0.04009 0.05733 1.99024 A14 1.92133 -0.00319 0.00230 -0.00550 -0.00454 1.91679 A15 1.95626 -0.00422 0.01045 -0.03047 -0.02175 1.93451 A16 1.78123 0.00599 -0.03509 0.05790 0.02002 1.80124 A17 2.01808 -0.00301 -0.05889 -0.00757 -0.06948 1.94861 A18 1.84195 0.00559 -0.01779 0.03915 0.02164 1.86359 A19 1.95154 -0.00041 0.01064 -0.00616 0.00434 1.95587 A20 1.94357 -0.00227 0.00856 -0.01556 -0.00710 1.93647 A21 1.90825 0.00307 -0.00062 0.01719 0.01655 1.92480 A22 1.89033 -0.00022 -0.00540 -0.00384 -0.00945 1.88088 A23 1.87799 -0.00030 -0.00853 0.00455 -0.00405 1.87394 A24 1.89002 0.00019 -0.00539 0.00466 -0.00070 1.88932 D1 -0.20429 0.00461 0.01111 0.03149 0.04800 -0.15629 D2 -2.19084 -0.01243 0.00637 -0.12248 -0.11175 -2.30260 D3 0.17135 -0.00164 -0.01254 -0.00949 -0.02491 0.14645 D4 2.15245 0.01289 -0.01201 0.13165 0.11596 2.26840 D5 0.05186 -0.00151 -0.00043 -0.01450 -0.01405 0.03781 D6 3.12788 0.01674 0.11565 0.20018 0.28842 -2.86689 D7 -3.04830 -0.01940 -0.11287 -0.22968 -0.31415 2.92074 D8 0.02772 -0.00115 0.00321 -0.01500 -0.01168 0.01604 D9 -1.87166 0.00458 0.00890 0.03726 0.05040 -1.82126 D10 0.24580 0.00241 0.01498 0.01701 0.03632 0.28212 D11 2.33365 0.00321 0.01324 0.02422 0.04172 2.37537 D12 2.41772 -0.00736 -0.05304 -0.08666 -0.14757 2.27015 D13 -1.74801 -0.00954 -0.04696 -0.10691 -0.16165 -1.90966 D14 0.33984 -0.00873 -0.04869 -0.09969 -0.15625 0.18359 D15 -0.75710 0.00639 0.02944 0.08291 0.11588 -0.64123 D16 1.36035 0.00421 0.03552 0.06266 0.10180 1.46215 D17 -2.83498 0.00501 0.03378 0.06988 0.10720 -2.72778 D18 1.95518 -0.00655 -0.00353 -0.06293 -0.07084 1.88434 D19 -2.37137 -0.00112 0.00600 -0.01839 -0.01596 -2.38733 D20 -0.32694 0.00117 -0.00811 0.00792 -0.00539 -0.33233 D21 0.84201 -0.01000 -0.03428 -0.10701 -0.14520 0.69682 D22 2.79864 -0.00457 -0.02476 -0.06247 -0.09031 2.70833 D23 -1.44011 -0.00228 -0.03887 -0.03616 -0.07974 -1.51985 D24 -2.35112 0.00345 0.04717 0.05742 0.11286 -2.23826 D25 -0.39450 0.00888 0.05669 0.10196 0.16775 -0.22675 D26 1.64994 0.01118 0.04258 0.12827 0.17832 1.82825 Item Value Threshold Converged? Maximum Force 0.057588 0.000450 NO RMS Force 0.013000 0.000300 NO Maximum Displacement 0.359783 0.001800 NO RMS Displacement 0.117555 0.001200 NO Predicted change in Energy=-4.543789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.986928 0.664776 -0.048574 2 1 0 -3.807898 -0.313591 -0.084262 3 6 0 -3.094225 1.594732 0.776902 4 1 0 -2.364775 1.068492 1.427488 5 6 0 -2.981401 1.629144 -0.675404 6 1 0 -2.194331 1.115543 -1.252411 7 6 0 -3.729398 2.592427 -1.589747 8 1 0 -3.802851 3.621310 -1.195430 9 1 0 -3.173283 2.722609 -2.529041 10 1 0 -4.707758 2.193244 -1.856203 11 6 0 -3.980403 2.488764 1.614866 12 1 0 -4.036408 3.510382 1.211246 13 1 0 -5.006460 2.090592 1.665564 14 1 0 -3.588967 2.561584 2.637873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.995252 0.000000 3 C 1.530734 2.211928 0.000000 4 H 2.230051 2.505623 1.110085 0.000000 5 C 1.527745 2.192433 1.457088 2.262016 0.000000 6 H 2.205859 2.451651 2.271022 2.685726 1.102815 7 C 2.481406 3.273773 2.645726 3.645310 1.524282 8 H 3.176516 4.088785 2.915350 3.932511 2.216739 9 H 3.324065 3.949454 3.493940 4.363933 2.160660 10 H 2.474537 3.199022 3.145623 4.187751 2.166287 11 C 2.468604 3.281765 1.512213 2.159290 2.642402 12 H 3.112405 4.043924 2.178550 2.967144 2.865579 13 H 2.451667 3.206016 2.166158 2.842511 3.129526 14 H 3.312590 3.965423 2.154713 2.278815 3.495195 6 7 8 9 10 6 H 0.000000 7 C 2.156713 0.000000 8 H 2.978162 1.104301 0.000000 9 H 2.273937 1.099311 1.727003 0.000000 10 H 2.800592 1.089740 1.815172 1.757143 0.000000 11 C 3.646513 3.216099 3.035119 4.228249 3.558749 12 H 3.898474 2.963521 2.420525 3.918586 3.405114 13 H 4.168137 3.532673 3.460789 4.621114 3.535902 14 H 4.378396 4.230065 3.982836 5.186109 4.645868 11 12 13 14 11 C 0.000000 12 H 1.099886 0.000000 13 H 1.101774 1.778541 0.000000 14 H 1.097756 1.770787 1.782275 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 -0.012505 1.059395 0.627557 2 1 0 0.002930 2.054332 0.647235 3 6 0 -0.732995 0.309343 -0.495591 4 1 0 -1.342677 0.957327 -1.159437 5 6 0 0.724002 0.325217 -0.491614 6 1 0 1.342361 0.995262 -1.111994 7 6 0 1.610255 -0.749799 0.126716 8 1 0 1.247488 -1.780063 -0.035882 9 1 0 2.594000 -0.749611 -0.363925 10 1 0 1.785576 -0.547365 1.183039 11 6 0 -1.605833 -0.758056 0.125376 12 1 0 -1.172469 -1.762771 0.013609 13 1 0 -1.750191 -0.572012 1.201691 14 1 0 -2.592059 -0.771090 -0.356556 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9085046 4.2454090 3.4300221 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 119.3116101417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.020586 0.000562 0.007683 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.425778140856E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0023 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 0.003881326 0.019403904 0.000799995 2 1 0.010708149 -0.007319377 0.002019593 3 6 -0.023342714 -0.029161967 0.041812143 4 1 0.007188010 0.007181072 -0.006831059 5 6 -0.026081256 -0.016342573 -0.049846119 6 1 0.010605008 0.006829228 0.007495673 7 6 0.020891970 0.012745468 -0.001412195 8 1 -0.004216947 -0.007141344 0.003389489 9 1 -0.000528496 -0.001239352 -0.001447066 10 1 -0.005542444 0.001872392 0.002439947 11 6 0.009438316 0.012924978 0.001933413 12 1 -0.001168947 -0.001826715 0.000040284 13 1 0.000208810 0.001281627 -0.000361208 14 1 -0.002040784 0.000792658 -0.000032890 ------------------------------------------------------------------- Cartesian Forces: Max 0.049846119 RMS 0.014227480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035721634 RMS 0.006687104 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.83D-02 DEPred=-4.54D-02 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-01 DXNew= 8.4853D-01 2.4439D+00 Trust test= 8.44D-01 RLast= 8.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.01822 0.02043 0.02571 Eigenvalues --- 0.03352 0.04907 0.05333 0.05496 0.05542 Eigenvalues --- 0.05717 0.10340 0.12074 0.12461 0.14774 Eigenvalues --- 0.15995 0.16000 0.16000 0.16010 0.16032 Eigenvalues --- 0.17534 0.17844 0.25455 0.27355 0.28582 Eigenvalues --- 0.32076 0.37118 0.37172 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37590 0.39824 Eigenvalues --- 0.47813 RFO step: Lambda=-2.35652590D-02 EMin= 2.36824343D-03 Quartic linear search produced a step of 0.06313. Iteration 1 RMS(Cart)= 0.09860503 RMS(Int)= 0.00839812 Iteration 2 RMS(Cart)= 0.00941451 RMS(Int)= 0.00506622 Iteration 3 RMS(Cart)= 0.00011221 RMS(Int)= 0.00506592 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00506592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88075 0.00905 0.00055 0.01910 0.01966 1.90041 R2 2.89267 -0.00818 -0.00106 -0.03591 -0.03291 2.85976 R3 2.88702 -0.00627 -0.00223 -0.02975 -0.02734 2.85968 R4 2.09776 -0.00268 -0.00059 -0.01566 -0.01625 2.08150 R5 2.75350 0.03572 -0.01994 0.16315 0.13459 2.88809 R6 2.85767 0.00489 -0.00329 0.01308 0.00979 2.86746 R7 2.08402 0.00047 -0.00065 -0.00683 -0.00748 2.07654 R8 2.88048 -0.00304 -0.00820 -0.02308 -0.03128 2.84920 R9 2.08683 -0.00516 -0.00087 -0.02100 -0.02187 2.06495 R10 2.07740 0.00082 0.00069 -0.00243 -0.00174 2.07566 R11 2.05931 0.00369 0.00042 0.00568 0.00610 2.06541 R12 2.07848 -0.00165 0.00020 -0.00947 -0.00927 2.06921 R13 2.08205 -0.00067 0.00041 -0.00701 -0.00660 2.07546 R14 2.07446 -0.00071 0.00051 -0.00609 -0.00559 2.06887 A1 2.10790 -0.00857 -0.00760 -0.03833 -0.04523 2.06267 A2 2.07993 -0.00696 -0.00621 -0.02427 -0.02879 2.05114 A3 1.99464 -0.00376 0.00838 0.03593 0.03535 2.02999 A4 1.89256 0.01458 0.00004 0.12037 0.12211 2.01467 A5 2.14654 -0.00187 -0.00725 -0.02268 -0.03481 2.11173 A6 1.91833 0.00337 0.00426 0.04579 0.03327 1.95160 A7 2.19411 -0.00299 0.00150 -0.06281 -0.06110 2.13301 A8 1.97190 -0.00307 0.00818 0.05143 0.05047 2.02237 A9 1.89869 0.01566 -0.00049 0.11895 0.11862 2.01731 A10 2.17215 -0.00440 -0.00708 -0.03278 -0.04457 2.12758 A11 2.18317 -0.00065 0.00218 -0.05678 -0.05490 2.12827 A12 1.90783 0.00370 0.00373 0.05181 0.03754 1.94536 A13 1.99024 -0.00483 0.00362 -0.05955 -0.05669 1.93355 A14 1.91679 0.00219 -0.00029 0.02488 0.02482 1.94161 A15 1.93451 0.00133 -0.00137 -0.00514 -0.00765 1.92686 A16 1.80124 0.00368 0.00126 0.04678 0.04863 1.84987 A17 1.94861 -0.00201 -0.00439 -0.01509 -0.02144 1.92716 A18 1.86359 0.00020 0.00137 0.01802 0.01927 1.88286 A19 1.95587 -0.00039 0.00027 -0.00650 -0.00628 1.94959 A20 1.93647 0.00024 -0.00045 -0.00346 -0.00396 1.93251 A21 1.92480 0.00310 0.00104 0.01938 0.02040 1.94521 A22 1.88088 -0.00107 -0.00060 -0.00921 -0.00989 1.87099 A23 1.87394 -0.00071 -0.00026 0.00246 0.00218 1.87612 A24 1.88932 -0.00133 -0.00004 -0.00302 -0.00308 1.88624 D1 -0.15629 0.00517 0.00303 0.06989 0.07543 -0.08086 D2 -2.30260 -0.00760 -0.00705 -0.10503 -0.11642 -2.41901 D3 0.14645 -0.00443 -0.00157 -0.05717 -0.06212 0.08433 D4 2.26840 0.00931 0.00732 0.12671 0.13862 2.40702 D5 0.03781 -0.00071 -0.00089 -0.02081 -0.02110 0.01671 D6 -2.86689 0.00672 0.01821 0.19287 0.20227 -2.66462 D7 2.92074 -0.00807 -0.01983 -0.22310 -0.23388 2.68686 D8 0.01604 -0.00064 -0.00074 -0.00942 -0.01051 0.00553 D9 -1.82126 0.00343 0.00318 0.05240 0.06300 -1.75826 D10 0.28212 0.00197 0.00229 0.03378 0.04352 0.32563 D11 2.37537 0.00249 0.00263 0.04045 0.05051 2.42588 D12 2.27015 -0.00407 -0.00932 -0.10570 -0.11843 2.15172 D13 -1.90966 -0.00553 -0.01020 -0.12432 -0.13790 -2.04757 D14 0.18359 -0.00501 -0.00986 -0.11765 -0.13091 0.05268 D15 -0.64123 0.00302 0.00732 0.08083 0.08410 -0.55712 D16 1.46215 0.00156 0.00643 0.06221 0.06463 1.52677 D17 -2.72778 0.00208 0.00677 0.06888 0.07162 -2.65616 D18 1.88434 -0.00626 -0.00447 -0.08594 -0.09694 1.78740 D19 -2.38733 -0.00313 -0.00101 -0.04709 -0.05549 -2.44282 D20 -0.33233 -0.00071 -0.00034 -0.01262 -0.02065 -0.35298 D21 0.69682 -0.00486 -0.00917 -0.10552 -0.11062 0.58619 D22 2.70833 -0.00174 -0.00570 -0.06667 -0.06918 2.63915 D23 -1.51985 0.00068 -0.00503 -0.03220 -0.03434 -1.55419 D24 -2.23826 0.00249 0.00712 0.08842 0.10004 -2.13822 D25 -0.22675 0.00561 0.01059 0.12727 0.14149 -0.08526 D26 1.82825 0.00803 0.01126 0.16174 0.17633 2.00458 Item Value Threshold Converged? Maximum Force 0.035722 0.000450 NO RMS Force 0.006687 0.000300 NO Maximum Displacement 0.346664 0.001800 NO RMS Displacement 0.099704 0.001200 NO Predicted change in Energy=-1.694075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.961138 0.546588 -0.059616 2 1 0 -3.679626 -0.418750 -0.074160 3 6 0 -3.166401 1.510025 0.794970 4 1 0 -2.368763 1.069786 1.414026 5 6 0 -3.048208 1.551357 -0.728204 6 1 0 -2.178985 1.133408 -1.254759 7 6 0 -3.736989 2.608726 -1.553309 8 1 0 -3.778446 3.557039 -1.011984 9 1 0 -3.184066 2.813274 -2.480077 10 1 0 -4.743208 2.282171 -1.828005 11 6 0 -3.987703 2.523319 1.570324 12 1 0 -3.990484 3.502473 1.080192 13 1 0 -5.033359 2.196961 1.649830 14 1 0 -3.597710 2.663632 2.583637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.005653 0.000000 3 C 1.513319 2.176915 0.000000 4 H 2.231820 2.479677 1.101485 0.000000 5 C 1.513278 2.169743 1.528311 2.298414 0.000000 6 H 2.224588 2.460677 2.306126 2.676280 1.098858 7 C 2.556125 3.369983 2.654643 3.611850 1.507729 8 H 3.162783 4.086096 2.798205 3.749555 2.153263 9 H 3.405927 4.059557 3.524869 4.343790 2.163320 10 H 2.598284 3.391483 3.156348 4.197457 2.148646 11 C 2.562202 3.384526 1.517392 2.181320 2.666570 12 H 3.168166 4.099409 2.174929 2.942685 2.822239 13 H 2.606836 3.412723 2.165226 2.902792 3.164282 14 H 3.405986 4.070832 2.171674 2.327799 3.536580 6 7 8 9 10 6 H 0.000000 7 C 2.166349 0.000000 8 H 2.913967 1.092726 0.000000 9 H 2.309446 1.098391 1.749792 0.000000 10 H 2.867666 1.092966 1.794978 1.771495 0.000000 11 C 3.631034 3.134843 2.789387 4.139524 3.489640 12 H 3.787610 2.792556 2.103601 3.714945 3.242428 13 H 4.208946 3.479976 3.241894 4.566822 3.490958 14 H 4.368941 4.139654 3.709357 5.082784 4.573868 11 12 13 14 11 C 0.000000 12 H 1.094979 0.000000 13 H 1.098284 1.765343 0.000000 14 H 1.094799 1.765863 1.775067 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 0.005720 1.158192 0.593479 2 1 0 0.021755 2.159275 0.499065 3 6 0 -0.758891 0.355333 -0.436532 4 1 0 -1.319987 0.933296 -1.187797 5 6 0 0.769386 0.346924 -0.430567 6 1 0 1.356120 0.923955 -1.158761 7 6 0 1.558533 -0.815426 0.116640 8 1 0 1.036979 -1.758223 -0.065478 9 1 0 2.531953 -0.906527 -0.383977 10 1 0 1.742225 -0.681614 1.185717 11 6 0 -1.576265 -0.799112 0.112682 12 1 0 -1.066240 -1.758161 -0.025443 13 1 0 -1.748724 -0.675219 1.190242 14 1 0 -2.550703 -0.870441 -0.381249 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3880457 4.4404647 3.3569559 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 119.1025642376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003175 0.000743 0.006250 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.288506742896E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0016 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 -0.002965313 0.020317688 0.000626616 2 1 0.006529538 -0.003219270 0.001136071 3 6 -0.008366738 -0.011104976 0.001207118 4 1 0.003483861 0.003999577 -0.004044511 5 6 -0.007805886 -0.014290768 -0.000018947 6 1 0.005271204 0.003140793 0.005355012 7 6 0.008902959 0.000854913 -0.001002223 8 1 -0.004130613 0.002148272 0.001269540 9 1 -0.001061923 -0.000988274 -0.000387332 10 1 -0.004175697 0.001850645 0.000244453 11 6 0.005844407 -0.002821035 -0.003367458 12 1 -0.000199388 0.000764864 -0.001021729 13 1 -0.001088867 -0.000188118 -0.000144154 14 1 -0.000237544 -0.000464311 0.000147542 ------------------------------------------------------------------- Cartesian Forces: Max 0.020317688 RMS 0.005414182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007896701 RMS 0.002787449 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.37D-02 DEPred=-1.69D-02 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 1.4270D+00 1.8587D+00 Trust test= 8.10D-01 RLast= 6.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.01762 0.02656 0.02766 Eigenvalues --- 0.03645 0.05138 0.05336 0.05414 0.05440 Eigenvalues --- 0.05600 0.10795 0.11691 0.11824 0.15828 Eigenvalues --- 0.15957 0.16000 0.16002 0.16022 0.16313 Eigenvalues --- 0.16610 0.17348 0.25439 0.28628 0.29658 Eigenvalues --- 0.31516 0.36932 0.37114 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37300 0.37627 0.41265 Eigenvalues --- 0.47363 RFO step: Lambda=-4.83058546D-03 EMin= 2.36817647D-03 Quartic linear search produced a step of 0.25606. Iteration 1 RMS(Cart)= 0.03958654 RMS(Int)= 0.00331110 Iteration 2 RMS(Cart)= 0.00261020 RMS(Int)= 0.00239756 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00239756 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00239756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90041 0.00490 0.00503 0.01308 0.01811 1.91852 R2 2.85976 -0.00790 -0.00843 -0.01853 -0.02501 2.83475 R3 2.85968 -0.00643 -0.00700 -0.01570 -0.02112 2.83856 R4 2.08150 -0.00135 -0.00416 -0.00211 -0.00627 2.07524 R5 2.88809 -0.00530 0.03446 -0.03881 -0.00782 2.88027 R6 2.86746 -0.00639 0.00251 -0.02916 -0.02665 2.84080 R7 2.07654 0.00041 -0.00191 0.00327 0.00135 2.07789 R8 2.84920 0.00286 -0.00801 0.00891 0.00090 2.85010 R9 2.06495 0.00265 -0.00560 0.01040 0.00480 2.06976 R10 2.07566 -0.00039 -0.00045 0.00101 0.00057 2.07623 R11 2.06541 0.00323 0.00156 0.01235 0.01391 2.07932 R12 2.06921 0.00114 -0.00237 0.00576 0.00339 2.07260 R13 2.07546 0.00108 -0.00169 0.00575 0.00406 2.07952 R14 2.06887 -0.00001 -0.00143 0.00197 0.00053 2.06940 A1 2.06267 -0.00734 -0.01158 -0.06697 -0.07927 1.98340 A2 2.05114 -0.00590 -0.00737 -0.05149 -0.05908 1.99207 A3 2.02999 0.00265 0.00905 0.03923 0.04437 2.07436 A4 2.01467 -0.00224 0.03127 -0.01242 0.01892 2.03359 A5 2.11173 -0.00375 -0.00891 -0.04973 -0.05981 2.05192 A6 1.95160 0.00158 0.00852 0.01304 0.01364 1.96525 A7 2.13301 0.00141 -0.01564 0.01429 -0.00243 2.13058 A8 2.02237 0.00228 0.01292 0.04657 0.05498 2.07734 A9 2.01731 -0.00158 0.03037 -0.00822 0.02093 2.03824 A10 2.12758 -0.00584 -0.01141 -0.07335 -0.08590 2.04168 A11 2.12827 0.00301 -0.01406 0.02011 0.00464 2.13291 A12 1.94536 0.00213 0.00961 0.02255 0.02178 1.96715 A13 1.93355 0.00206 -0.01452 0.02779 0.01283 1.94637 A14 1.94161 0.00009 0.00636 0.00820 0.01430 1.95591 A15 1.92686 0.00183 -0.00196 0.00882 0.00652 1.93338 A16 1.84987 0.00037 0.01245 0.01014 0.02225 1.87213 A17 1.92716 -0.00373 -0.00549 -0.05136 -0.05736 1.86980 A18 1.88286 -0.00082 0.00493 -0.00523 -0.00044 1.88242 A19 1.94959 -0.00046 -0.00161 -0.00127 -0.00290 1.94669 A20 1.93251 -0.00001 -0.00101 -0.00040 -0.00144 1.93107 A21 1.94521 0.00003 0.00522 0.00192 0.00713 1.95234 A22 1.87099 -0.00003 -0.00253 -0.00336 -0.00593 1.86506 A23 1.87612 0.00052 0.00056 0.00487 0.00541 1.88153 A24 1.88624 -0.00003 -0.00079 -0.00186 -0.00265 1.88358 D1 -0.08086 0.00187 0.01931 0.03734 0.05877 -0.02209 D2 -2.41901 -0.00110 -0.02981 -0.01383 -0.04527 -2.46428 D3 0.08433 -0.00208 -0.01591 -0.04414 -0.06288 0.02145 D4 2.40702 0.00204 0.03550 0.03377 0.07131 2.47834 D5 0.01671 -0.00008 -0.00540 -0.01988 -0.02410 -0.00739 D6 -2.66462 0.00124 0.05179 0.05610 0.10256 -2.56207 D7 2.68686 -0.00165 -0.05989 -0.07417 -0.12849 2.55837 D8 0.00553 -0.00033 -0.00269 0.00182 -0.00184 0.00369 D9 -1.75826 0.00154 0.01613 0.01256 0.03096 -1.72730 D10 0.32563 0.00119 0.01114 0.00722 0.02065 0.34629 D11 2.42588 0.00117 0.01293 0.00588 0.02109 2.44698 D12 2.15172 -0.00189 -0.03032 -0.04885 -0.08041 2.07130 D13 -2.04757 -0.00223 -0.03531 -0.05418 -0.09073 -2.13829 D14 0.05268 -0.00226 -0.03352 -0.05552 -0.09029 -0.03760 D15 -0.55712 0.00087 0.02154 0.01656 0.03705 -0.52007 D16 1.52677 0.00052 0.01655 0.01122 0.02674 1.55351 D17 -2.65616 0.00050 0.01834 0.00988 0.02718 -2.62898 D18 1.78740 -0.00290 -0.02482 -0.04323 -0.07049 1.71691 D19 -2.44282 -0.00107 -0.01421 -0.00771 -0.02435 -2.46717 D20 -0.35298 -0.00084 -0.00529 -0.00311 -0.01098 -0.36396 D21 0.58619 -0.00195 -0.02833 -0.04898 -0.07667 0.50953 D22 2.63915 -0.00012 -0.01771 -0.01346 -0.03052 2.60863 D23 -1.55419 0.00011 -0.00879 -0.00886 -0.01715 -1.57134 D24 -2.13822 0.00120 0.02562 0.04311 0.07066 -2.06756 D25 -0.08526 0.00303 0.03623 0.07863 0.11680 0.03154 D26 2.00458 0.00326 0.04515 0.08323 0.13018 2.13476 Item Value Threshold Converged? Maximum Force 0.007897 0.000450 NO RMS Force 0.002787 0.000300 NO Maximum Displacement 0.167633 0.001800 NO RMS Displacement 0.040026 0.001200 NO Predicted change in Energy=-2.912828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -4.003432 0.540436 -0.061678 2 1 0 -3.655217 -0.413179 -0.053166 3 6 0 -3.203167 1.480659 0.790269 4 1 0 -2.348366 1.086221 1.355696 5 6 0 -3.084633 1.523916 -0.728674 6 1 0 -2.142853 1.162232 -1.166051 7 6 0 -3.732383 2.606641 -1.554998 8 1 0 -3.816234 3.543880 -0.994495 9 1 0 -3.163868 2.823529 -2.469805 10 1 0 -4.750759 2.314368 -1.851991 11 6 0 -3.978114 2.513384 1.560209 12 1 0 -3.972104 3.484289 1.050095 13 1 0 -5.031752 2.212313 1.660986 14 1 0 -3.572204 2.661320 2.566467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015238 0.000000 3 C 1.500086 2.121875 0.000000 4 H 2.246347 2.437407 1.098168 0.000000 5 C 1.502101 2.129369 1.524175 2.253500 0.000000 6 H 2.251227 2.451056 2.247855 2.531249 1.099574 7 C 2.563723 3.373539 2.654841 3.563611 1.508206 8 H 3.150534 4.070668 2.796089 3.703798 2.164753 9 H 3.422931 4.069133 3.526036 4.279923 2.174123 10 H 2.628793 3.446084 3.173587 4.191550 2.159313 11 C 2.554150 3.357382 1.503287 2.175937 2.648837 12 H 3.146949 4.062986 2.161783 2.912155 2.791897 13 H 2.611548 3.424379 2.153413 2.926063 3.158423 14 H 3.404593 4.040038 2.164492 2.333384 3.519853 6 7 8 9 10 6 H 0.000000 7 C 2.182705 0.000000 8 H 2.915798 1.095268 0.000000 9 H 2.345667 1.098691 1.766643 0.000000 10 H 2.932423 1.100327 1.766448 1.777404 0.000000 11 C 3.553349 3.126275 2.759463 4.123130 3.504240 12 H 3.694511 2.759392 2.051389 3.671451 3.224457 13 H 4.176188 3.490903 3.209694 4.574496 3.525674 14 H 4.268724 4.124939 3.676808 5.055402 4.586081 11 12 13 14 11 C 0.000000 12 H 1.096772 0.000000 13 H 1.100432 1.764643 0.000000 14 H 1.095082 1.771040 1.775326 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 -0.011293 1.158419 0.603912 2 1 0 -0.026229 2.157735 0.425442 3 6 0 -0.764584 0.354257 -0.413994 4 1 0 -1.275188 0.879594 -1.232089 5 6 0 0.759555 0.364505 -0.411864 6 1 0 1.256014 0.893997 -1.237837 7 6 0 1.570498 -0.796808 0.106218 8 1 0 1.038542 -1.745971 -0.019167 9 1 0 2.533921 -0.891851 -0.413305 10 1 0 1.776699 -0.680301 1.180754 11 6 0 -1.555730 -0.813811 0.105212 12 1 0 -1.012803 -1.757779 -0.025415 13 1 0 -1.748901 -0.703214 1.182897 14 1 0 -2.521436 -0.910005 -0.402098 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4006552 4.4791429 3.3780587 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 119.3246136668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000888 -0.000833 -0.006657 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.264075680073E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0014 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 0.003165609 0.002750111 -0.000438665 2 1 -0.001329884 -0.004431705 -0.000961525 3 6 -0.000812692 0.000370678 0.003947627 4 1 0.001247530 -0.000586041 0.000568235 5 6 -0.000099232 0.001273403 -0.004878775 6 1 0.000070419 -0.000545465 -0.000907802 7 6 0.001596367 -0.001292546 -0.001569913 8 1 -0.000530366 0.001221798 0.001024468 9 1 -0.000855349 -0.001274747 0.001334150 10 1 -0.000385812 0.000212023 -0.000108781 11 6 -0.000848434 0.001039578 0.001660174 12 1 -0.000103932 0.001008985 -0.000270653 13 1 -0.000846172 0.000355879 0.000406412 14 1 -0.000268052 -0.000101951 0.000195050 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878775 RMS 0.001587983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005191699 RMS 0.001218214 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.44D-03 DEPred=-2.91D-03 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 2.4000D+00 1.1697D+00 Trust test= 8.39D-01 RLast= 3.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01811 0.02584 0.02819 Eigenvalues --- 0.03658 0.05014 0.05291 0.05378 0.05451 Eigenvalues --- 0.05846 0.10677 0.11450 0.12294 0.15860 Eigenvalues --- 0.15908 0.16000 0.16013 0.16028 0.16392 Eigenvalues --- 0.16513 0.17356 0.25585 0.28975 0.30855 Eigenvalues --- 0.31625 0.36965 0.37113 0.37227 0.37230 Eigenvalues --- 0.37230 0.37258 0.37312 0.37399 0.42765 Eigenvalues --- 0.47460 RFO step: Lambda=-3.31678581D-04 EMin= 2.36644935D-03 Quartic linear search produced a step of -0.12031. Iteration 1 RMS(Cart)= 0.01815884 RMS(Int)= 0.00026503 Iteration 2 RMS(Cart)= 0.00025053 RMS(Int)= 0.00014190 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91852 0.00370 -0.00218 0.00913 0.00695 1.92547 R2 2.83475 0.00139 0.00301 -0.00337 -0.00043 2.83432 R3 2.83856 -0.00065 0.00254 -0.00870 -0.00620 2.83236 R4 2.07524 0.00147 0.00075 0.00181 0.00256 2.07780 R5 2.88027 0.00519 0.00094 0.01757 0.01862 2.89889 R6 2.84080 0.00367 0.00321 0.00518 0.00839 2.84919 R7 2.07789 0.00060 -0.00016 0.00078 0.00062 2.07852 R8 2.85010 -0.00111 -0.00011 -0.00403 -0.00414 2.84596 R9 2.06976 0.00161 -0.00058 0.00464 0.00406 2.07382 R10 2.07623 -0.00181 -0.00007 -0.00482 -0.00489 2.07134 R11 2.07932 0.00033 -0.00167 0.00236 0.00068 2.08000 R12 2.07260 0.00102 -0.00041 0.00268 0.00227 2.07487 R13 2.07952 0.00075 -0.00049 0.00202 0.00153 2.08105 R14 2.06940 0.00007 -0.00006 -0.00014 -0.00020 2.06920 A1 1.98340 0.00263 0.00954 0.01356 0.02317 2.00657 A2 1.99207 0.00144 0.00711 0.00434 0.01137 2.00344 A3 2.07436 -0.00049 -0.00534 0.00720 0.00201 2.07636 A4 2.03359 0.00149 -0.00228 0.00355 0.00132 2.03492 A5 2.05192 0.00045 0.00720 -0.01043 -0.00313 2.04878 A6 1.96525 -0.00044 -0.00164 0.00450 0.00330 1.96855 A7 2.13058 0.00026 0.00029 -0.00144 -0.00107 2.12951 A8 2.07734 -0.00035 -0.00661 0.00277 -0.00359 2.07376 A9 2.03824 0.00052 -0.00252 -0.00261 -0.00497 2.03327 A10 2.04168 0.00175 0.01033 -0.00283 0.00754 2.04923 A11 2.13291 -0.00129 -0.00056 -0.00122 -0.00166 2.13125 A12 1.96715 -0.00030 -0.00262 0.00385 0.00187 1.96901 A13 1.94637 0.00011 -0.00154 0.00148 -0.00003 1.94634 A14 1.95591 -0.00094 -0.00172 -0.00374 -0.00543 1.95049 A15 1.93338 0.00044 -0.00078 0.00133 0.00055 1.93393 A16 1.87213 0.00069 -0.00268 0.01062 0.00800 1.88013 A17 1.86980 -0.00032 0.00690 -0.00849 -0.00159 1.86821 A18 1.88242 0.00005 0.00005 -0.00125 -0.00119 1.88123 A19 1.94669 0.00021 0.00035 0.00045 0.00080 1.94748 A20 1.93107 0.00086 0.00017 0.00396 0.00413 1.93520 A21 1.95234 -0.00002 -0.00086 -0.00021 -0.00107 1.95127 A22 1.86506 -0.00047 0.00071 -0.00221 -0.00150 1.86356 A23 1.88153 -0.00012 -0.00065 0.00082 0.00017 1.88171 A24 1.88358 -0.00052 0.00032 -0.00308 -0.00276 1.88083 D1 -0.02209 0.00097 -0.00707 0.02048 0.01330 -0.00879 D2 -2.46428 0.00031 0.00545 -0.00321 0.00239 -2.46190 D3 0.02145 -0.00092 0.00756 -0.02327 -0.01551 0.00594 D4 2.47834 -0.00121 -0.00858 -0.01589 -0.02463 2.45370 D5 -0.00739 -0.00002 0.00290 0.00754 0.01035 0.00296 D6 -2.56207 -0.00030 -0.01234 0.00670 -0.00526 -2.56733 D7 2.55837 0.00036 0.01546 -0.00545 0.00961 2.56798 D8 0.00369 0.00008 0.00022 -0.00629 -0.00600 -0.00230 D9 -1.72730 0.00045 -0.00372 -0.01729 -0.02107 -1.74837 D10 0.34629 0.00055 -0.00248 -0.01717 -0.01971 0.32657 D11 2.44698 0.00047 -0.00254 -0.01851 -0.02111 2.42587 D12 2.07130 -0.00009 0.00967 -0.04062 -0.03088 2.04042 D13 -2.13829 0.00001 0.01091 -0.04051 -0.02952 -2.16782 D14 -0.03760 -0.00007 0.01086 -0.04185 -0.03091 -0.06852 D15 -0.52007 -0.00070 -0.00446 -0.02386 -0.02833 -0.54841 D16 1.55351 -0.00060 -0.00322 -0.02374 -0.02697 1.52654 D17 -2.62898 -0.00068 -0.00327 -0.02508 -0.02836 -2.65735 D18 1.71691 -0.00013 0.00848 0.01512 0.02370 1.74061 D19 -2.46717 0.00018 0.00293 0.02717 0.03017 -2.43700 D20 -0.36396 -0.00010 0.00132 0.02396 0.02536 -0.33860 D21 0.50953 0.00046 0.00922 0.02070 0.02998 0.53951 D22 2.60863 0.00077 0.00367 0.03275 0.03645 2.64508 D23 -1.57134 0.00049 0.00206 0.02954 0.03164 -1.53970 D24 -2.06756 -0.00045 -0.00850 0.02183 0.01322 -2.05434 D25 0.03154 -0.00014 -0.01405 0.03389 0.01969 0.05124 D26 2.13476 -0.00041 -0.01566 0.03068 0.01488 2.14964 Item Value Threshold Converged? Maximum Force 0.005192 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.049877 0.001800 NO RMS Displacement 0.018159 0.001200 NO Predicted change in Energy=-2.143855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.989582 0.544468 -0.065198 2 1 0 -3.656952 -0.418611 -0.069925 3 6 0 -3.198528 1.483262 0.796469 4 1 0 -2.340083 1.092191 1.361345 5 6 0 -3.076151 1.528063 -0.732015 6 1 0 -2.137966 1.163841 -1.175792 7 6 0 -3.733409 2.603323 -1.556580 8 1 0 -3.800886 3.549288 -1.004382 9 1 0 -3.183089 2.797135 -2.484495 10 1 0 -4.760150 2.314691 -1.828628 11 6 0 -3.982596 2.515806 1.566099 12 1 0 -3.956219 3.495122 1.070325 13 1 0 -5.042486 2.226872 1.642837 14 1 0 -3.596987 2.644557 2.582808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018915 0.000000 3 C 1.499857 2.139605 0.000000 4 H 2.248527 2.462763 1.099523 0.000000 5 C 1.498819 2.136641 1.534029 2.261402 0.000000 6 H 2.246224 2.456505 2.261998 2.546184 1.099903 7 C 2.555138 3.368691 2.660352 3.569197 1.506015 8 H 3.153826 4.078989 2.806130 3.710517 2.164434 9 H 3.402637 4.049163 3.534293 4.290453 2.166372 10 H 2.614794 3.432350 3.165608 4.186546 2.158054 11 C 2.558779 3.375414 1.507727 2.183221 2.660564 12 H 3.161785 4.087425 2.167182 2.910441 2.809318 13 H 2.618487 3.442650 2.160897 2.944439 3.161444 14 H 3.402417 4.052602 2.167575 2.341286 3.536365 6 7 8 9 10 6 H 0.000000 7 C 2.182326 0.000000 8 H 2.912909 1.097418 0.000000 9 H 2.339366 1.096103 1.771480 0.000000 10 H 2.937090 1.100689 1.767427 1.774834 0.000000 11 C 3.570495 3.133828 2.776414 4.138317 3.488439 12 H 3.712944 2.783088 2.081218 3.704276 3.231664 13 H 4.184608 3.477307 3.209069 4.562612 3.484034 14 H 4.295152 4.141840 3.705137 5.086467 4.574115 11 12 13 14 11 C 0.000000 12 H 1.097975 0.000000 13 H 1.101244 1.765278 0.000000 14 H 1.094974 1.772037 1.774112 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 0.003642 1.152673 0.602950 2 1 0 0.009304 2.160185 0.451045 3 6 0 -0.766966 0.363501 -0.413388 4 1 0 -1.271772 0.897624 -1.231211 5 6 0 0.767058 0.359509 -0.414177 6 1 0 1.274409 0.893482 -1.231033 7 6 0 1.564845 -0.807710 0.104683 8 1 0 1.034339 -1.756527 -0.045767 9 1 0 2.538508 -0.887349 -0.392389 10 1 0 1.746389 -0.707548 1.185666 11 6 0 -1.568980 -0.803348 0.104759 12 1 0 -1.046852 -1.755683 -0.056457 13 1 0 -1.737639 -0.712981 1.189253 14 1 0 -2.547922 -0.871622 -0.381017 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4112336 4.4564115 3.3673346 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 119.2271431114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002593 -0.000204 0.004442 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261631298991E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0014 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 0.001331221 0.000965930 0.000540170 2 1 -0.000555623 -0.001211200 0.000200694 3 6 -0.000921240 0.000531411 -0.000214690 4 1 0.000164701 -0.000039516 0.000014838 5 6 -0.000280339 -0.000159467 0.000079992 6 1 0.000267103 0.000181779 0.000121701 7 6 0.000784853 0.000072774 -0.000725883 8 1 -0.000214992 0.000380528 0.000153599 9 1 -0.000404515 -0.000251303 0.000233385 10 1 -0.000427179 0.000309828 -0.000050236 11 6 0.000298091 -0.000685136 -0.000256612 12 1 0.000152007 0.000049584 -0.000100783 13 1 -0.000095492 0.000076842 -0.000031818 14 1 -0.000098596 -0.000222055 0.000035641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331221 RMS 0.000460587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962511 RMS 0.000292645 Search for a local minimum. Step number 7 out of a maximum of 74 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 DE= -2.44D-04 DEPred=-2.14D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.4000D+00 3.7122D-01 Trust test= 1.14D+00 RLast= 1.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.01834 0.02580 0.02861 Eigenvalues --- 0.03733 0.04935 0.05243 0.05293 0.05424 Eigenvalues --- 0.05453 0.10901 0.11530 0.11936 0.15567 Eigenvalues --- 0.15928 0.16001 0.16010 0.16174 0.16321 Eigenvalues --- 0.16545 0.17258 0.25241 0.29154 0.31125 Eigenvalues --- 0.34184 0.36325 0.37075 0.37175 0.37230 Eigenvalues --- 0.37230 0.37252 0.37331 0.37566 0.44491 Eigenvalues --- 0.47292 RFO step: Lambda=-1.09483009D-04 EMin= 1.91077905D-03 Quartic linear search produced a step of 0.19315. Iteration 1 RMS(Cart)= 0.02757463 RMS(Int)= 0.00057835 Iteration 2 RMS(Cart)= 0.00060238 RMS(Int)= 0.00001941 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92547 0.00096 0.00134 0.00336 0.00470 1.93017 R2 2.83432 -0.00067 -0.00008 -0.00393 -0.00400 2.83032 R3 2.83236 0.00019 -0.00120 -0.00058 -0.00177 2.83059 R4 2.07780 0.00015 0.00049 0.00018 0.00067 2.07847 R5 2.89889 -0.00001 0.00360 0.00137 0.00494 2.90384 R6 2.84919 -0.00085 0.00162 -0.00367 -0.00205 2.84714 R7 2.07852 0.00012 0.00012 0.00011 0.00023 2.07875 R8 2.84596 0.00069 -0.00080 0.00241 0.00161 2.84756 R9 2.07382 0.00042 0.00078 0.00152 0.00231 2.07612 R10 2.07134 -0.00045 -0.00094 -0.00207 -0.00302 2.06832 R11 2.08000 0.00033 0.00013 0.00123 0.00136 2.08136 R12 2.07487 0.00009 0.00044 0.00032 0.00076 2.07563 R13 2.08105 0.00007 0.00030 0.00018 0.00047 2.08152 R14 2.06920 -0.00003 -0.00004 -0.00032 -0.00036 2.06885 A1 2.00657 0.00050 0.00447 0.00605 0.01048 2.01704 A2 2.00344 0.00081 0.00220 0.01059 0.01272 2.01616 A3 2.07636 -0.00012 0.00039 -0.00137 -0.00100 2.07536 A4 2.03492 -0.00004 0.00026 0.00024 0.00051 2.03543 A5 2.04878 0.00027 -0.00061 0.00005 -0.00051 2.04828 A6 1.96855 0.00006 0.00064 0.00088 0.00151 1.97006 A7 2.12951 -0.00035 -0.00021 -0.00061 -0.00087 2.12864 A8 2.07376 -0.00005 -0.00069 0.00241 0.00169 2.07544 A9 2.03327 0.00033 -0.00096 0.00333 0.00237 2.03564 A10 2.04923 0.00009 0.00146 -0.00276 -0.00127 2.04795 A11 2.13125 0.00001 -0.00032 -0.00210 -0.00246 2.12879 A12 1.96901 -0.00012 0.00036 0.00072 0.00106 1.97007 A13 1.94634 0.00012 -0.00001 -0.00064 -0.00064 1.94570 A14 1.95049 -0.00002 -0.00105 0.00021 -0.00084 1.94965 A15 1.93393 0.00041 0.00011 0.00252 0.00262 1.93655 A16 1.88013 0.00003 0.00155 0.00292 0.00447 1.88460 A17 1.86821 -0.00036 -0.00031 -0.00385 -0.00416 1.86405 A18 1.88123 -0.00021 -0.00023 -0.00135 -0.00158 1.87965 A19 1.94748 -0.00019 0.00015 -0.00152 -0.00136 1.94612 A20 1.93520 0.00013 0.00080 0.00108 0.00188 1.93708 A21 1.95127 -0.00009 -0.00021 -0.00083 -0.00103 1.95024 A22 1.86356 0.00004 -0.00029 0.00031 0.00002 1.86359 A23 1.88171 0.00016 0.00003 0.00165 0.00169 1.88339 A24 1.88083 -0.00004 -0.00053 -0.00061 -0.00115 1.87968 D1 -0.00879 0.00030 0.00257 0.00964 0.01225 0.00346 D2 -2.46190 0.00043 0.00046 0.00966 0.01016 -2.45174 D3 0.00594 -0.00026 -0.00300 -0.00828 -0.01132 -0.00538 D4 2.45370 -0.00006 -0.00476 0.00136 -0.00342 2.45028 D5 0.00296 0.00000 0.00200 -0.00516 -0.00316 -0.00019 D6 -2.56733 0.00006 -0.00102 0.00269 0.00168 -2.56564 D7 2.56798 -0.00002 0.00186 -0.00426 -0.00241 2.56557 D8 -0.00230 0.00004 -0.00116 0.00359 0.00243 0.00013 D9 -1.74837 -0.00019 -0.00407 -0.04471 -0.04878 -1.79715 D10 0.32657 -0.00018 -0.00381 -0.04459 -0.04840 0.27818 D11 2.42587 -0.00020 -0.00408 -0.04519 -0.04927 2.37660 D12 2.04042 -0.00001 -0.00596 -0.04385 -0.04981 1.99061 D13 -2.16782 0.00001 -0.00570 -0.04373 -0.04943 -2.21724 D14 -0.06852 -0.00002 -0.00597 -0.04433 -0.05030 -0.11881 D15 -0.54841 -0.00006 -0.00547 -0.04449 -0.04996 -0.59837 D16 1.52654 -0.00005 -0.00521 -0.04437 -0.04958 1.47696 D17 -2.65735 -0.00007 -0.00548 -0.04497 -0.05045 -2.70780 D18 1.74061 -0.00013 0.00458 0.03661 0.04118 1.78179 D19 -2.43700 -0.00002 0.00583 0.04006 0.04588 -2.39112 D20 -0.33860 -0.00002 0.00490 0.04021 0.04510 -0.29349 D21 0.53951 0.00008 0.00579 0.03775 0.04355 0.58306 D22 2.64508 0.00019 0.00704 0.04120 0.04824 2.69333 D23 -1.53970 0.00018 0.00611 0.04135 0.04747 -1.49223 D24 -2.05434 0.00008 0.00255 0.04627 0.04882 -2.00552 D25 0.05124 0.00019 0.00380 0.04971 0.05352 0.10475 D26 2.14964 0.00018 0.00287 0.04986 0.05274 2.20238 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.083800 0.001800 NO RMS Displacement 0.027579 0.001200 NO Predicted change in Energy=-6.098498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.975544 0.541460 -0.062720 2 1 0 -3.648014 -0.425999 -0.064859 3 6 0 -3.194394 1.486453 0.797527 4 1 0 -2.332569 1.102290 1.362690 5 6 0 -3.072083 1.530046 -0.733621 6 1 0 -2.129472 1.174617 -1.175451 7 6 0 -3.737175 2.602635 -1.556936 8 1 0 -3.769605 3.560273 -1.019459 9 1 0 -3.216974 2.765363 -2.506069 10 1 0 -4.779411 2.332037 -1.788491 11 6 0 -3.986564 2.513631 1.563908 12 1 0 -3.925336 3.503553 1.091961 13 1 0 -5.053831 2.243382 1.598492 14 1 0 -3.634112 2.610268 2.595894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021400 0.000000 3 C 1.497742 2.146381 0.000000 4 H 2.246262 2.470619 1.099879 0.000000 5 C 1.497882 2.145939 1.536644 2.263709 0.000000 6 H 2.246561 2.470092 2.263612 2.547281 1.100026 7 C 2.556940 3.377406 2.661573 3.570458 1.506865 8 H 3.173483 4.100782 2.816565 3.712330 2.165656 9 H 3.389856 4.041051 3.542579 4.302939 2.165311 10 H 2.613552 3.443506 3.148774 4.174836 2.161229 11 C 2.556462 3.377709 1.506642 2.183592 2.661270 12 H 3.179592 4.105669 2.165563 2.894178 2.820554 13 H 2.611296 3.445091 2.161480 2.960231 3.142440 14 H 3.385967 4.037167 2.165742 2.342820 3.545198 6 7 8 9 10 6 H 0.000000 7 C 2.183913 0.000000 8 H 2.899263 1.098638 0.000000 9 H 2.341726 1.094506 1.774062 0.000000 10 H 2.955946 1.101407 1.766262 1.773104 0.000000 11 C 3.570131 3.132058 2.795768 4.149742 3.449661 12 H 3.713520 2.804232 2.117915 3.740659 3.224732 13 H 4.169999 3.437931 3.199548 4.527022 3.399238 14 H 4.306748 4.154116 3.740541 5.121337 4.540039 11 12 13 14 11 C 0.000000 12 H 1.098376 0.000000 13 H 1.101494 1.765816 0.000000 14 H 1.094786 1.773297 1.773420 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 -0.000185 1.152775 0.600973 2 1 0 0.000583 2.164790 0.462833 3 6 0 -0.768349 0.362523 -0.413255 4 1 0 -1.273763 0.896198 -1.231473 5 6 0 0.768295 0.362509 -0.413211 6 1 0 1.273517 0.896177 -1.231751 7 6 0 1.566129 -0.806318 0.104426 8 1 0 1.055157 -1.759452 -0.089086 9 1 0 2.557903 -0.855111 -0.355952 10 1 0 1.706191 -0.735751 1.194609 11 6 0 -1.565929 -0.806157 0.104454 12 1 0 -1.062716 -1.760306 -0.102441 13 1 0 -1.693036 -0.744086 1.196828 14 1 0 -2.563416 -0.847227 -0.344866 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4056493 4.4597116 3.3666677 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 119.2121974245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002144 0.000137 -0.000945 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.260675152094E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0014 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 -0.000275098 -0.000513680 -0.000168016 2 1 0.000047836 0.000903479 0.000089690 3 6 0.000072346 -0.000131089 -0.001187138 4 1 0.000145149 0.000216531 -0.000074340 5 6 -0.000142975 -0.000120596 0.001197667 6 1 0.000032753 0.000213970 0.000117589 7 6 0.000005326 -0.000233560 0.000444219 8 1 0.000181825 -0.000221123 -0.000281761 9 1 -0.000039032 0.000036975 -0.000295561 10 1 -0.000061587 0.000097827 0.000098113 11 6 -0.000010853 -0.000072220 -0.000208596 12 1 0.000182255 -0.000144647 0.000163103 13 1 -0.000007658 0.000059603 -0.000078725 14 1 -0.000130287 -0.000091471 0.000183757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197667 RMS 0.000343464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973981 RMS 0.000222276 Search for a local minimum. Step number 8 out of a maximum of 74 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 8 DE= -9.56D-05 DEPred=-6.10D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.4000D+00 6.2428D-01 Trust test= 1.57D+00 RLast= 2.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00237 0.01844 0.02672 0.02896 Eigenvalues --- 0.03756 0.05044 0.05298 0.05385 0.05423 Eigenvalues --- 0.05871 0.11082 0.11657 0.13390 0.15818 Eigenvalues --- 0.15958 0.16002 0.16095 0.16181 0.16493 Eigenvalues --- 0.17248 0.18271 0.27119 0.29280 0.32189 Eigenvalues --- 0.34611 0.36928 0.37133 0.37197 0.37230 Eigenvalues --- 0.37234 0.37336 0.37565 0.39009 0.43941 Eigenvalues --- 0.61957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.20048957D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45443 -1.45443 Iteration 1 RMS(Cart)= 0.11314764 RMS(Int)= 0.02267017 Iteration 2 RMS(Cart)= 0.02421054 RMS(Int)= 0.00049295 Iteration 3 RMS(Cart)= 0.00049373 RMS(Int)= 0.00011492 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93017 -0.00084 0.00683 0.00636 0.01319 1.94336 R2 2.83032 -0.00018 -0.00581 -0.00460 -0.01032 2.82000 R3 2.83059 -0.00022 -0.00258 -0.00696 -0.00946 2.82113 R4 2.07847 0.00000 0.00098 0.00230 0.00328 2.08175 R5 2.90384 -0.00097 0.00719 0.00815 0.01517 2.91901 R6 2.84714 -0.00016 -0.00298 0.00240 -0.00058 2.84656 R7 2.07875 -0.00009 0.00034 0.00037 0.00071 2.07945 R8 2.84756 -0.00025 0.00234 -0.00377 -0.00143 2.84613 R9 2.07612 -0.00034 0.00335 0.00289 0.00624 2.08236 R10 2.06832 0.00024 -0.00439 -0.00455 -0.00894 2.05938 R11 2.08136 0.00001 0.00197 0.00265 0.00462 2.08598 R12 2.07563 -0.00019 0.00110 0.00129 0.00239 2.07802 R13 2.08152 -0.00001 0.00069 0.00171 0.00240 2.08392 R14 2.06885 0.00012 -0.00052 0.00041 -0.00011 2.06874 A1 2.01704 -0.00040 0.01524 0.01454 0.02940 2.04644 A2 2.01616 -0.00035 0.01850 0.01158 0.02974 2.04590 A3 2.07536 0.00022 -0.00146 0.00350 0.00188 2.07724 A4 2.03543 -0.00028 0.00074 0.00261 0.00344 2.03887 A5 2.04828 -0.00020 -0.00074 -0.00817 -0.00865 2.03963 A6 1.97006 -0.00003 0.00220 0.00266 0.00481 1.97487 A7 2.12864 0.00023 -0.00127 0.00113 -0.00040 2.12824 A8 2.07544 0.00020 0.00245 0.00249 0.00479 2.08023 A9 2.03564 -0.00029 0.00345 -0.00062 0.00288 2.03852 A10 2.04795 -0.00023 -0.00185 -0.00265 -0.00425 2.04371 A11 2.12879 0.00026 -0.00358 0.00024 -0.00361 2.12518 A12 1.97007 -0.00003 0.00154 0.00142 0.00288 1.97295 A13 1.94570 0.00002 -0.00094 -0.00062 -0.00156 1.94414 A14 1.94965 0.00015 -0.00122 -0.00115 -0.00237 1.94728 A15 1.93655 0.00003 0.00382 0.00404 0.00786 1.94441 A16 1.88460 -0.00011 0.00650 0.00873 0.01522 1.89982 A17 1.86405 -0.00002 -0.00605 -0.00886 -0.01490 1.84916 A18 1.87965 -0.00008 -0.00230 -0.00240 -0.00469 1.87496 A19 1.94612 -0.00007 -0.00198 -0.00159 -0.00357 1.94255 A20 1.93708 0.00001 0.00273 0.00491 0.00765 1.94473 A21 1.95024 0.00008 -0.00150 0.00010 -0.00141 1.94883 A22 1.86359 0.00005 0.00003 -0.00056 -0.00052 1.86306 A23 1.88339 -0.00001 0.00245 0.00157 0.00402 1.88741 A24 1.87968 -0.00006 -0.00167 -0.00464 -0.00630 1.87338 D1 0.00346 -0.00007 0.01782 0.02271 0.04077 0.04422 D2 -2.45174 0.00009 0.01477 0.00877 0.02374 -2.42800 D3 -0.00538 0.00013 -0.01646 -0.01962 -0.03634 -0.04172 D4 2.45028 -0.00005 -0.00498 -0.01425 -0.01942 2.43086 D5 -0.00019 0.00000 -0.00459 0.00325 -0.00134 -0.00153 D6 -2.56564 0.00000 0.00245 0.00474 0.00721 -2.55843 D7 2.56557 -0.00002 -0.00350 -0.00449 -0.00801 2.55756 D8 0.00013 -0.00001 0.00353 -0.00300 0.00054 0.00067 D9 -1.79715 -0.00017 -0.07095 -0.16383 -0.23476 -2.03191 D10 0.27818 -0.00014 -0.07039 -0.16233 -0.23270 0.04547 D11 2.37660 -0.00016 -0.07165 -0.16479 -0.23644 2.14017 D12 1.99061 -0.00013 -0.07244 -0.17727 -0.24971 1.74090 D13 -2.21724 -0.00010 -0.07189 -0.17577 -0.24766 -2.46490 D14 -0.11881 -0.00012 -0.07315 -0.17824 -0.25139 -0.37020 D15 -0.59837 -0.00006 -0.07267 -0.16663 -0.23931 -0.83768 D16 1.47696 -0.00003 -0.07211 -0.16512 -0.23725 1.23970 D17 -2.70780 -0.00005 -0.07338 -0.16759 -0.24099 -2.94879 D18 1.78179 0.00019 0.05990 0.15233 0.21221 1.99400 D19 -2.39112 0.00016 0.06673 0.16229 0.22900 -2.16213 D20 -0.29349 0.00019 0.06560 0.16122 0.22680 -0.06670 D21 0.58306 0.00004 0.06334 0.15523 0.21859 0.80164 D22 2.69333 0.00002 0.07017 0.16518 0.23538 2.92870 D23 -1.49223 0.00004 0.06904 0.16411 0.23317 -1.25905 D24 -2.00552 0.00011 0.07101 0.15786 0.22885 -1.77666 D25 0.10475 0.00009 0.07783 0.16781 0.24564 0.35039 D26 2.20238 0.00011 0.07671 0.16674 0.24344 2.44582 Item Value Threshold Converged? Maximum Force 0.000974 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.374599 0.001800 NO RMS Displacement 0.133038 0.001200 NO Predicted change in Energy=-1.978888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.918577 0.532444 -0.058515 2 1 0 -3.591182 -0.442429 -0.058743 3 6 0 -3.178708 1.501557 0.801900 4 1 0 -2.297176 1.153075 1.363160 5 6 0 -3.054546 1.543136 -0.737211 6 1 0 -2.095131 1.224017 -1.171454 7 6 0 -3.754836 2.591553 -1.561090 8 1 0 -3.625986 3.596139 -1.126954 9 1 0 -3.391331 2.602634 -2.588394 10 1 0 -4.843751 2.414289 -1.597609 11 6 0 -4.006126 2.504878 1.562011 12 1 0 -3.787778 3.531985 1.235540 13 1 0 -5.084825 2.342610 1.400262 14 1 0 -3.825131 2.444120 2.639963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.028380 0.000000 3 C 1.492281 2.165624 0.000000 4 H 2.243944 2.498378 1.101614 0.000000 5 C 1.492876 2.165818 1.544671 2.266565 0.000000 6 H 2.245409 2.500667 2.268324 2.543643 1.100400 7 C 2.554305 3.389524 2.665283 3.570046 1.506107 8 H 3.257821 4.177597 2.882326 3.732956 2.166394 9 H 3.311188 3.963771 3.570948 4.348928 2.159361 10 H 2.601172 3.478199 3.059917 4.103883 2.168052 11 C 2.554264 3.389047 1.506333 2.188019 2.667747 12 H 3.269393 4.184470 2.163711 2.810231 2.895668 13 H 2.600936 3.480820 2.167646 3.031066 3.054503 14 H 3.308326 3.958524 2.164431 2.373115 3.579229 6 7 8 9 10 6 H 0.000000 7 C 2.185541 0.000000 8 H 2.823554 1.101939 0.000000 9 H 2.363988 1.089776 1.782673 0.000000 10 H 3.025437 1.103854 1.761033 1.768234 0.000000 11 C 3.572721 3.134393 2.926753 4.196831 3.270018 12 H 3.739704 2.950701 2.368896 3.955166 3.223516 13 H 4.099176 3.255834 3.175904 4.341073 3.008402 14 H 4.359868 4.204227 3.944169 5.248717 4.358382 11 12 13 14 11 C 0.000000 12 H 1.099640 0.000000 13 H 1.102763 1.767506 0.000000 14 H 1.094729 1.776865 1.770308 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 0.001380 1.149816 0.596232 2 1 0 0.002016 2.173328 0.496299 3 6 0 -0.770924 0.365340 -0.411262 4 1 0 -1.268717 0.898844 -1.236567 5 6 0 0.773747 0.364796 -0.411673 6 1 0 1.274923 0.894997 -1.235438 7 6 0 1.566315 -0.807836 0.103232 8 1 0 1.170702 -1.761029 -0.283009 9 1 0 2.619395 -0.728810 -0.165820 10 1 0 1.510670 -0.879858 1.203328 11 6 0 -1.568076 -0.804341 0.103944 12 1 0 -1.198025 -1.753393 -0.310266 13 1 0 -1.497722 -0.887697 1.201299 14 1 0 -2.629270 -0.712842 -0.148892 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4109750 4.4545029 3.3618684 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 119.1483770642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009727 0.000036 0.000770 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.257482543379E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0014 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 -0.004587916 -0.006017024 -0.000819179 2 1 0.001229010 0.006359561 0.000296438 3 6 0.002444057 -0.000103446 -0.003506646 4 1 -0.000771365 0.000765254 -0.000064176 5 6 0.000979066 0.000219870 0.004516312 6 1 -0.000328530 0.000366945 0.000092160 7 6 -0.002566018 0.001375587 0.003703250 8 1 0.001144093 -0.002079444 -0.001456695 9 1 0.000748396 0.000607575 -0.002321802 10 1 0.000986514 -0.000659812 0.000103263 11 6 -0.000305859 0.000794578 -0.001191687 12 1 0.000322465 -0.001231200 0.000601808 13 1 0.000768983 -0.000263398 -0.000226764 14 1 -0.000062896 -0.000135046 0.000273717 ------------------------------------------------------------------- Cartesian Forces: Max 0.006359561 RMS 0.002091415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005637471 RMS 0.001203839 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.19D-04 DEPred=-1.98D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0143D+00 Trust test= 1.61D+00 RLast= 1.00D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00237 0.01835 0.02693 0.02894 Eigenvalues --- 0.03826 0.05071 0.05307 0.05390 0.05425 Eigenvalues --- 0.06536 0.11097 0.11689 0.13379 0.15877 Eigenvalues --- 0.15967 0.16027 0.16096 0.16185 0.16519 Eigenvalues --- 0.17290 0.19038 0.27279 0.29339 0.32390 Eigenvalues --- 0.35078 0.36995 0.37145 0.37216 0.37231 Eigenvalues --- 0.37234 0.37330 0.37842 0.40108 0.43936 Eigenvalues --- 0.86128 RFO step: Lambda=-2.60643682D-04 EMin= 1.24302926D-04 Quartic linear search produced a step of 0.28323. Iteration 1 RMS(Cart)= 0.08798327 RMS(Int)= 0.00593200 Iteration 2 RMS(Cart)= 0.00621488 RMS(Int)= 0.00004147 Iteration 3 RMS(Cart)= 0.00002208 RMS(Int)= 0.00003723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94336 -0.00564 0.00374 -0.00110 0.00264 1.94600 R2 2.82000 0.00064 -0.00292 -0.00044 -0.00333 2.81667 R3 2.82113 0.00042 -0.00268 0.00014 -0.00251 2.81861 R4 2.08175 -0.00089 0.00093 0.00029 0.00122 2.08296 R5 2.91901 -0.00389 0.00430 -0.00158 0.00266 2.92166 R6 2.84656 -0.00123 -0.00016 -0.00212 -0.00228 2.84428 R7 2.07945 -0.00043 0.00020 0.00031 0.00051 2.07996 R8 2.84613 -0.00069 -0.00041 0.00007 -0.00033 2.84580 R9 2.08236 -0.00234 0.00177 -0.00065 0.00112 2.08348 R10 2.05938 0.00244 -0.00253 0.00046 -0.00207 2.05731 R11 2.08598 -0.00087 0.00131 0.00022 0.00153 2.08751 R12 2.07802 -0.00126 0.00068 -0.00076 -0.00009 2.07793 R13 2.08392 -0.00068 0.00068 -0.00018 0.00050 2.08442 R14 2.06874 0.00027 -0.00003 0.00026 0.00023 2.06897 A1 2.04644 -0.00227 0.00833 0.00103 0.00924 2.05568 A2 2.04590 -0.00205 0.00842 0.00164 0.00995 2.05585 A3 2.07724 0.00090 0.00053 0.00062 0.00110 2.07834 A4 2.03887 -0.00128 0.00097 0.00042 0.00142 2.04029 A5 2.03963 -0.00063 -0.00245 0.00072 -0.00165 2.03798 A6 1.97487 -0.00004 0.00136 -0.00065 0.00069 1.97556 A7 2.12824 0.00059 -0.00011 -0.00091 -0.00111 2.12713 A8 2.08023 0.00066 0.00136 0.00099 0.00230 2.08254 A9 2.03852 -0.00131 0.00082 0.00067 0.00151 2.04003 A10 2.04371 -0.00107 -0.00120 0.00035 -0.00077 2.04294 A11 2.12518 0.00087 -0.00102 -0.00126 -0.00237 2.12281 A12 1.97295 0.00017 0.00082 -0.00041 0.00037 1.97332 A13 1.94414 -0.00048 -0.00044 -0.00181 -0.00225 1.94189 A14 1.94728 0.00073 -0.00067 -0.00040 -0.00107 1.94621 A15 1.94441 -0.00085 0.00223 0.00146 0.00369 1.94810 A16 1.89982 -0.00057 0.00431 0.00061 0.00491 1.90473 A17 1.84916 0.00110 -0.00422 0.00181 -0.00240 1.84675 A18 1.87496 0.00010 -0.00133 -0.00156 -0.00289 1.87207 A19 1.94255 -0.00023 -0.00101 -0.00194 -0.00296 1.93960 A20 1.94473 -0.00062 0.00217 0.00093 0.00310 1.94784 A21 1.94883 0.00010 -0.00040 -0.00126 -0.00166 1.94717 A22 1.86306 0.00054 -0.00015 0.00262 0.00247 1.86554 A23 1.88741 0.00002 0.00114 0.00135 0.00249 1.88990 A24 1.87338 0.00024 -0.00178 -0.00151 -0.00329 1.87009 D1 0.04422 -0.00140 0.01155 0.00055 0.01218 0.05640 D2 -2.42800 -0.00072 0.00673 0.00020 0.00698 -2.42101 D3 -0.04172 0.00136 -0.01029 -0.00035 -0.01073 -0.05245 D4 2.43086 0.00067 -0.00550 0.00141 -0.00415 2.42671 D5 -0.00153 0.00004 -0.00038 -0.00051 -0.00089 -0.00242 D6 -2.55843 0.00008 0.00204 0.00208 0.00413 -2.55430 D7 2.55756 -0.00014 -0.00227 -0.00227 -0.00454 2.55302 D8 0.00067 -0.00010 0.00015 0.00032 0.00047 0.00114 D9 -2.03191 -0.00051 -0.06649 -0.09129 -0.15777 -2.18969 D10 0.04547 -0.00039 -0.06591 -0.08866 -0.15456 -0.10909 D11 2.14017 -0.00045 -0.06697 -0.09079 -0.15776 1.98241 D12 1.74090 -0.00026 -0.07073 -0.09208 -0.16280 1.57810 D13 -2.46490 -0.00014 -0.07014 -0.08944 -0.15959 -2.62449 D14 -0.37020 -0.00020 -0.07120 -0.09158 -0.16279 -0.53299 D15 -0.83768 0.00010 -0.06778 -0.09080 -0.15858 -0.99626 D16 1.23970 0.00022 -0.06720 -0.08816 -0.15537 1.08434 D17 -2.94879 0.00017 -0.06826 -0.09030 -0.15857 -3.10735 D18 1.99400 0.00093 0.06011 0.08743 0.14753 2.14153 D19 -2.16213 0.00038 0.06486 0.08665 0.15150 -2.01062 D20 -0.06670 0.00042 0.06424 0.08538 0.14962 0.08292 D21 0.80164 0.00009 0.06191 0.08734 0.14926 0.95090 D22 2.92870 -0.00047 0.06667 0.08655 0.15323 3.08193 D23 -1.25905 -0.00042 0.06604 0.08529 0.15134 -1.10771 D24 -1.77666 0.00052 0.06482 0.08958 0.15440 -1.62227 D25 0.35039 -0.00004 0.06957 0.08880 0.15837 0.50877 D26 2.44582 0.00001 0.06895 0.08754 0.15648 2.60231 Item Value Threshold Converged? Maximum Force 0.005637 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.250179 0.001800 NO RMS Displacement 0.087926 0.001200 NO Predicted change in Energy=-2.251099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.884850 0.524931 -0.055150 2 1 0 -3.546382 -0.447630 -0.052761 3 6 0 -3.169621 1.511561 0.803135 4 1 0 -2.278630 1.186452 1.364750 5 6 0 -3.045324 1.551780 -0.737413 6 1 0 -2.077112 1.256091 -1.169386 7 6 0 -3.768174 2.584493 -1.561322 8 1 0 -3.535746 3.605509 -1.216249 9 1 0 -3.517969 2.499146 -2.617418 10 1 0 -4.864440 2.479752 -1.474674 11 6 0 -4.018484 2.498918 1.558095 12 1 0 -3.708809 3.532283 1.345107 13 1 0 -5.082024 2.418700 1.276808 14 1 0 -3.957521 2.338022 2.639343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.029777 0.000000 3 C 1.490519 2.170930 0.000000 4 H 2.243584 2.507341 1.102258 0.000000 5 C 1.491545 2.171969 1.546078 2.267239 0.000000 6 H 2.245893 2.511627 2.269291 2.543090 1.100667 7 C 2.554206 3.393923 2.664603 3.568635 1.505932 8 H 3.310588 4.216842 2.931992 3.754162 2.165086 9 H 3.255357 3.906630 3.577269 4.372274 2.157617 10 H 2.606909 3.511222 2.999703 4.052329 2.171144 11 C 2.552849 3.391147 1.505126 2.187931 2.667108 12 H 3.322029 4.221388 2.160503 2.747493 2.949490 13 H 2.606472 3.513089 2.168997 3.063524 2.992788 14 H 3.248518 3.895679 2.162286 2.401952 3.585075 6 7 8 9 10 6 H 0.000000 7 C 2.185854 0.000000 8 H 2.765787 1.102530 0.000000 9 H 2.391244 1.088680 1.785394 0.000000 10 H 3.059370 1.104663 1.760552 1.766133 0.000000 11 C 3.571092 3.130614 3.025651 4.205404 3.148602 12 H 3.763796 3.057640 2.568240 4.099438 3.224046 13 H 4.045370 3.131880 3.164621 4.197348 2.760747 14 H 4.383256 4.212148 4.080442 5.277566 4.215179 11 12 13 14 11 C 0.000000 12 H 1.099594 0.000000 13 H 1.103029 1.769308 0.000000 14 H 1.094853 1.778529 1.768479 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 0.000270 1.150852 0.593702 2 1 0 -0.000958 2.176742 0.504327 3 6 0 -0.771535 0.365067 -0.410541 4 1 0 -1.268607 0.895780 -1.238934 5 6 0 0.774542 0.366169 -0.411029 6 1 0 1.274481 0.893496 -1.237743 7 6 0 1.565255 -0.807451 0.103968 8 1 0 1.267170 -1.742095 -0.399181 9 1 0 2.635320 -0.656679 -0.028145 10 1 0 1.388518 -0.975995 1.181296 11 6 0 -1.565358 -0.805335 0.104639 12 1 0 -1.300863 -1.729505 -0.429270 13 1 0 -1.372199 -0.987327 1.175265 14 1 0 -2.642176 -0.641078 -0.005747 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4054177 4.4629204 3.3643691 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 119.1519862865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005630 -0.000041 -0.000209 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.254759279299E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0014 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 -0.006008112 -0.007380756 -0.001150458 2 1 0.001633354 0.007715950 0.000285838 3 6 0.003587841 -0.000368015 -0.004058085 4 1 -0.001044197 0.000840625 -0.000038385 5 6 0.001430926 0.000420926 0.005085873 6 1 -0.000535190 0.000360333 0.000014606 7 6 -0.002787528 0.002176667 0.004743176 8 1 0.001082914 -0.002656359 -0.001555876 9 1 0.000752840 0.000419017 -0.003004642 10 1 0.001387581 -0.001023202 -0.000044550 11 6 -0.000555557 0.001379988 -0.001107943 12 1 0.000165520 -0.001356660 0.000512320 13 1 0.000962679 -0.000375971 -0.000078783 14 1 -0.000073070 -0.000152545 0.000396911 ------------------------------------------------------------------- Cartesian Forces: Max 0.007715950 RMS 0.002578276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006749723 RMS 0.001447015 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.72D-04 DEPred=-2.25D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 4.0363D+00 1.9820D+00 Trust test= 1.21D+00 RLast= 6.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00237 0.01834 0.02655 0.02894 Eigenvalues --- 0.03846 0.04999 0.05315 0.05334 0.05387 Eigenvalues --- 0.05555 0.10987 0.11680 0.13166 0.15861 Eigenvalues --- 0.15962 0.15967 0.16092 0.16120 0.16395 Eigenvalues --- 0.17293 0.17760 0.26437 0.29281 0.31213 Eigenvalues --- 0.34205 0.36987 0.37075 0.37206 0.37224 Eigenvalues --- 0.37234 0.37323 0.37350 0.38800 0.43794 Eigenvalues --- 0.48751 RFO step: Lambda=-7.51379391D-04 EMin= 2.20599654D-04 Quartic linear search produced a step of 0.71342. Iteration 1 RMS(Cart)= 0.08776586 RMS(Int)= 0.00589243 Iteration 2 RMS(Cart)= 0.00615915 RMS(Int)= 0.00005181 Iteration 3 RMS(Cart)= 0.00002235 RMS(Int)= 0.00004847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94600 -0.00675 0.00188 -0.01478 -0.01289 1.93310 R2 2.81667 0.00105 -0.00238 0.00795 0.00561 2.82228 R3 2.81861 0.00053 -0.00179 0.00798 0.00622 2.82483 R4 2.08296 -0.00111 0.00087 -0.00148 -0.00061 2.08236 R5 2.92166 -0.00436 0.00190 -0.01905 -0.01722 2.90444 R6 2.84428 -0.00075 -0.00163 -0.00332 -0.00495 2.83933 R7 2.07996 -0.00057 0.00036 0.00018 0.00054 2.08050 R8 2.84580 -0.00103 -0.00024 -0.00001 -0.00025 2.84555 R9 2.08348 -0.00272 0.00080 -0.00713 -0.00633 2.07715 R10 2.05731 0.00305 -0.00148 0.00924 0.00776 2.06507 R11 2.08751 -0.00128 0.00109 -0.00330 -0.00221 2.08530 R12 2.07793 -0.00133 -0.00006 -0.00379 -0.00385 2.07408 R13 2.08442 -0.00088 0.00036 -0.00231 -0.00195 2.08248 R14 2.06897 0.00041 0.00017 0.00156 0.00173 2.07070 A1 2.05568 -0.00286 0.00659 -0.02475 -0.01830 2.03738 A2 2.05585 -0.00269 0.00710 -0.02250 -0.01556 2.04029 A3 2.07834 0.00114 0.00079 0.00145 0.00216 2.08050 A4 2.04029 -0.00152 0.00101 -0.00281 -0.00176 2.03852 A5 2.03798 -0.00084 -0.00117 0.00717 0.00611 2.04409 A6 1.97556 -0.00010 0.00049 -0.00630 -0.00581 1.96975 A7 2.12713 0.00087 -0.00079 0.00060 -0.00031 2.12682 A8 2.08254 0.00085 0.00164 -0.00013 0.00146 2.08400 A9 2.04003 -0.00165 0.00107 -0.00210 -0.00099 2.03903 A10 2.04294 -0.00130 -0.00055 0.00326 0.00281 2.04574 A11 2.12281 0.00108 -0.00169 0.00243 0.00063 2.12344 A12 1.97332 0.00019 0.00027 -0.00443 -0.00418 1.96915 A13 1.94189 -0.00068 -0.00160 -0.00298 -0.00460 1.93729 A14 1.94621 0.00077 -0.00076 0.00134 0.00057 1.94678 A15 1.94810 -0.00110 0.00263 -0.00194 0.00069 1.94879 A16 1.90473 -0.00057 0.00351 -0.01080 -0.00732 1.89742 A17 1.84675 0.00146 -0.00172 0.01598 0.01427 1.86102 A18 1.87207 0.00018 -0.00206 -0.00110 -0.00315 1.86892 A19 1.93960 -0.00023 -0.00211 -0.00244 -0.00456 1.93504 A20 1.94784 -0.00069 0.00221 -0.00282 -0.00061 1.94723 A21 1.94717 0.00011 -0.00118 -0.00162 -0.00281 1.94436 A22 1.86554 0.00060 0.00177 0.00729 0.00906 1.87460 A23 1.88990 0.00002 0.00178 0.00046 0.00222 1.89212 A24 1.87009 0.00024 -0.00235 -0.00035 -0.00271 1.86738 D1 0.05640 -0.00176 0.00869 -0.03239 -0.02361 0.03279 D2 -2.42101 -0.00095 0.00498 -0.01820 -0.01312 -2.43413 D3 -0.05245 0.00171 -0.00765 0.03182 0.02408 -0.02838 D4 2.42671 0.00080 -0.00296 0.01982 0.01678 2.44349 D5 -0.00242 0.00004 -0.00063 0.00007 -0.00057 -0.00299 D6 -2.55430 0.00006 0.00295 -0.00082 0.00214 -2.55216 D7 2.55302 -0.00014 -0.00324 0.00088 -0.00238 2.55064 D8 0.00114 -0.00012 0.00034 -0.00001 0.00033 0.00147 D9 -2.18969 -0.00051 -0.11256 -0.05163 -0.16418 -2.35387 D10 -0.10909 -0.00036 -0.11027 -0.04593 -0.15619 -0.26528 D11 1.98241 -0.00045 -0.11255 -0.04942 -0.16196 1.82045 D12 1.57810 -0.00025 -0.11615 -0.04106 -0.15720 1.42090 D13 -2.62449 -0.00011 -0.11385 -0.03535 -0.14921 -2.77370 D14 -0.53299 -0.00020 -0.11613 -0.03884 -0.15497 -0.68796 D15 -0.99626 0.00016 -0.11314 -0.04586 -0.15901 -1.15527 D16 1.08434 0.00031 -0.11084 -0.04016 -0.15102 0.93332 D17 -3.10735 0.00022 -0.11312 -0.04365 -0.15678 3.01905 D18 2.14153 0.00111 0.10525 0.05970 0.16493 2.30646 D19 -2.01062 0.00044 0.10808 0.04463 0.15272 -1.85791 D20 0.08292 0.00044 0.10674 0.04282 0.14956 0.23247 D21 0.95090 0.00006 0.10648 0.05308 0.15957 1.11047 D22 3.08193 -0.00061 0.10932 0.03802 0.14736 -3.05390 D23 -1.10771 -0.00061 0.10797 0.03621 0.14420 -0.96351 D24 -1.62227 0.00056 0.11015 0.04997 0.16010 -1.46216 D25 0.50877 -0.00011 0.11299 0.03490 0.14789 0.65665 D26 2.60231 -0.00011 0.11164 0.03309 0.14473 2.74704 Item Value Threshold Converged? Maximum Force 0.006750 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.247279 0.001800 NO RMS Displacement 0.087758 0.001200 NO Predicted change in Energy=-5.370286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.862640 0.514708 -0.051730 2 1 0 -3.485598 -0.436187 -0.043328 3 6 0 -3.162967 1.522404 0.800036 4 1 0 -2.268579 1.218592 1.367513 5 6 0 -3.040863 1.562111 -0.731556 6 1 0 -2.067341 1.287580 -1.166282 7 6 0 -3.783653 2.578613 -1.557643 8 1 0 -3.447885 3.598509 -1.322554 9 1 0 -3.647906 2.402682 -2.627598 10 1 0 -4.868844 2.549889 -1.359562 11 6 0 -4.029568 2.492561 1.551921 12 1 0 -3.639662 3.514729 1.463745 13 1 0 -5.061204 2.498680 1.164507 14 1 0 -4.088375 2.235138 2.615397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022953 0.000000 3 C 1.493486 2.156719 0.000000 4 H 2.247384 2.491967 1.101935 0.000000 5 C 1.494836 2.159778 1.536965 2.262856 0.000000 6 H 2.250035 2.498770 2.263172 2.542710 1.100954 7 C 2.556114 3.386888 2.656968 3.563936 1.505800 8 H 3.361078 4.232802 2.982747 3.780374 2.159135 9 H 3.200883 3.842392 3.571937 4.389251 2.161027 10 H 2.620082 3.544361 2.937619 3.996331 2.170625 11 C 2.551757 3.379096 1.502508 2.181303 2.656604 12 H 3.368458 4.231399 2.153394 2.676074 2.998437 13 H 2.617620 3.543282 2.165469 3.078732 2.924722 14 H 3.181887 3.816823 2.158681 2.429452 3.571042 6 7 8 9 10 6 H 0.000000 7 C 2.183038 0.000000 8 H 2.696426 1.099179 0.000000 9 H 2.424270 1.092787 1.781334 0.000000 10 H 3.078831 1.103495 1.766379 1.766431 0.000000 11 C 3.562435 3.120460 3.134339 4.197872 3.030578 12 H 3.788064 3.166359 2.794148 4.239789 3.226897 13 H 3.982783 3.008094 3.161945 4.048048 2.531906 14 H 4.391303 4.198225 4.216215 5.264132 4.063065 11 12 13 14 11 C 0.000000 12 H 1.097555 0.000000 13 H 1.101998 1.772760 0.000000 14 H 1.095767 1.779044 1.766616 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 -0.004042 1.155633 0.595214 2 1 0 -0.010622 2.172033 0.479799 3 6 0 -0.768553 0.360215 -0.411431 4 1 0 -1.272799 0.883600 -1.239722 5 6 0 0.768402 0.365628 -0.411640 6 1 0 1.269904 0.889170 -1.240192 7 6 0 1.563045 -0.803749 0.106564 8 1 0 1.384879 -1.701660 -0.501883 9 1 0 2.634754 -0.590203 0.111002 10 1 0 1.279749 -1.062136 1.141301 11 6 0 -1.557411 -0.808969 0.106491 12 1 0 -1.409134 -1.692404 -0.527690 13 1 0 -1.252047 -1.082459 1.129407 14 1 0 -2.629285 -0.584114 0.141581 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3985272 4.4854745 3.3780956 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 119.2458843299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004186 -0.000158 -0.001450 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.248380199490E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.003642126 -0.003334982 -0.000910699 2 1 0.001310201 0.003296298 -0.000080046 3 6 0.003125558 -0.001170511 -0.001391273 4 1 -0.000575058 0.000276786 -0.000081688 5 6 0.001119027 0.000211066 0.001322617 6 1 -0.000527070 -0.000000420 -0.000087247 7 6 -0.001493945 0.001448386 0.002344776 8 1 0.000491604 -0.001220650 -0.000697255 9 1 0.000209907 -0.000147277 -0.001376167 10 1 0.001050928 -0.000724248 -0.000221382 11 6 -0.001122309 0.001684619 0.000300935 12 1 -0.000124024 -0.000259395 0.000339427 13 1 0.000370448 -0.000025540 0.000187422 14 1 -0.000193140 -0.000034133 0.000350579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642126 RMS 0.001336564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581843 RMS 0.000713931 Search for a local minimum. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -6.38D-04 DEPred=-5.37D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 4.0363D+00 1.9762D+00 Trust test= 1.19D+00 RLast= 6.59D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00237 0.01849 0.02432 0.02890 Eigenvalues --- 0.03781 0.04061 0.05148 0.05366 0.05394 Eigenvalues --- 0.05491 0.10879 0.11629 0.12367 0.15466 Eigenvalues --- 0.15909 0.15967 0.16069 0.16111 0.16237 Eigenvalues --- 0.16659 0.17303 0.24997 0.29215 0.31704 Eigenvalues --- 0.34638 0.35973 0.37046 0.37199 0.37222 Eigenvalues --- 0.37237 0.37294 0.37382 0.38215 0.44424 Eigenvalues --- 0.46329 RFO step: Lambda=-1.20806623D-04 EMin= 3.01570384D-04 Quartic linear search produced a step of 0.72310. Iteration 1 RMS(Cart)= 0.05817939 RMS(Int)= 0.00259695 Iteration 2 RMS(Cart)= 0.00268801 RMS(Int)= 0.00009324 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00009318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93310 -0.00258 -0.00932 -0.00117 -0.01049 1.92261 R2 2.82228 0.00108 0.00405 0.00412 0.00825 2.83053 R3 2.82483 0.00012 0.00450 0.00166 0.00622 2.83105 R4 2.08236 -0.00059 -0.00044 -0.00098 -0.00142 2.08094 R5 2.90444 -0.00075 -0.01245 0.00082 -0.01176 2.89268 R6 2.83933 0.00209 -0.00358 0.01045 0.00687 2.84620 R7 2.08050 -0.00043 0.00039 -0.00076 -0.00037 2.08013 R8 2.84555 -0.00059 -0.00018 0.00028 0.00010 2.84565 R9 2.07715 -0.00113 -0.00458 -0.00077 -0.00535 2.07179 R10 2.06507 0.00140 0.00561 0.00202 0.00763 2.07270 R11 2.08530 -0.00105 -0.00160 -0.00258 -0.00417 2.08113 R12 2.07408 -0.00031 -0.00279 0.00054 -0.00224 2.07184 R13 2.08248 -0.00041 -0.00141 -0.00052 -0.00193 2.08055 R14 2.07070 0.00036 0.00125 0.00098 0.00223 2.07293 A1 2.03738 -0.00174 -0.01323 -0.01088 -0.02439 2.01300 A2 2.04029 -0.00198 -0.01125 -0.01362 -0.02516 2.01513 A3 2.08050 0.00042 0.00156 -0.00216 -0.00073 2.07977 A4 2.03852 -0.00035 -0.00127 -0.00058 -0.00179 2.03673 A5 2.04409 -0.00063 0.00442 0.00045 0.00509 2.04918 A6 1.96975 -0.00021 -0.00420 -0.00095 -0.00519 1.96456 A7 2.12682 0.00093 -0.00022 0.00360 0.00315 2.12997 A8 2.08400 0.00030 0.00106 -0.00332 -0.00239 2.08161 A9 2.03903 -0.00070 -0.00072 -0.00215 -0.00281 2.03622 A10 2.04574 -0.00058 0.00203 0.00154 0.00377 2.04951 A11 2.12344 0.00067 0.00045 0.00476 0.00499 2.12843 A12 1.96915 -0.00001 -0.00302 -0.00134 -0.00441 1.96473 A13 1.93729 -0.00026 -0.00332 0.00265 -0.00070 1.93659 A14 1.94678 0.00008 0.00041 -0.00310 -0.00271 1.94406 A15 1.94879 -0.00060 0.00050 -0.00163 -0.00115 1.94764 A16 1.89742 -0.00015 -0.00529 -0.00178 -0.00710 1.89031 A17 1.86102 0.00084 0.01032 0.00552 0.01582 1.87684 A18 1.86892 0.00014 -0.00228 -0.00145 -0.00374 1.86518 A19 1.93504 0.00028 -0.00329 0.00392 0.00062 1.93566 A20 1.94723 -0.00005 -0.00044 0.00125 0.00080 1.94803 A21 1.94436 0.00012 -0.00203 0.00001 -0.00203 1.94233 A22 1.87460 -0.00003 0.00655 -0.00132 0.00523 1.87983 A23 1.89212 -0.00022 0.00161 -0.00198 -0.00038 1.89174 A24 1.86738 -0.00012 -0.00196 -0.00223 -0.00419 1.86319 D1 0.03279 -0.00089 -0.01707 -0.01361 -0.03050 0.00230 D2 -2.43413 -0.00058 -0.00948 -0.00767 -0.01696 -2.45109 D3 -0.02838 0.00086 0.01741 0.01177 0.02898 0.00060 D4 2.44349 0.00020 0.01213 0.00081 0.01277 2.45625 D5 -0.00299 -0.00001 -0.00041 0.00142 0.00102 -0.00197 D6 -2.55216 -0.00012 0.00155 -0.00726 -0.00568 -2.55784 D7 2.55064 0.00007 -0.00172 0.00687 0.00513 2.55577 D8 0.00147 -0.00005 0.00024 -0.00181 -0.00157 -0.00010 D9 -2.35387 -0.00016 -0.11872 0.01028 -0.10842 -2.46229 D10 -0.26528 -0.00004 -0.11294 0.01208 -0.10085 -0.36613 D11 1.82045 -0.00015 -0.11711 0.01011 -0.10699 1.71347 D12 1.42090 -0.00012 -0.11367 0.01633 -0.09734 1.32356 D13 -2.77370 0.00000 -0.10789 0.01813 -0.08976 -2.86346 D14 -0.68796 -0.00011 -0.11206 0.01615 -0.09591 -0.78387 D15 -1.15527 -0.00005 -0.11498 0.01074 -0.10425 -1.25953 D16 0.93332 0.00007 -0.10920 0.01254 -0.09668 0.83664 D17 3.01905 -0.00004 -0.11337 0.01057 -0.10282 2.91623 D18 2.30646 0.00068 0.11926 -0.00384 0.11540 2.42186 D19 -1.85791 0.00037 0.11043 -0.00641 0.10401 -1.75390 D20 0.23247 0.00019 0.10814 -0.01148 0.09664 0.32912 D21 1.11047 0.00012 0.11539 -0.00570 0.10971 1.22018 D22 -3.05390 -0.00019 0.10655 -0.00827 0.09831 -2.95558 D23 -0.96351 -0.00037 0.10427 -0.01334 0.09095 -0.87257 D24 -1.46216 0.00020 0.11577 -0.01481 0.10095 -1.36121 D25 0.65665 -0.00011 0.10694 -0.01738 0.08956 0.74622 D26 2.74704 -0.00029 0.10465 -0.02246 0.08219 2.82923 Item Value Threshold Converged? Maximum Force 0.002582 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.179510 0.001800 NO RMS Displacement 0.058174 0.001200 NO Predicted change in Energy=-2.213453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.852354 0.510687 -0.052229 2 1 0 -3.438286 -0.418594 -0.042626 3 6 0 -3.158544 1.530372 0.797727 4 1 0 -2.264813 1.234378 1.368902 5 6 0 -3.038253 1.571499 -0.727727 6 1 0 -2.064817 1.304747 -1.166971 7 6 0 -3.792339 2.574818 -1.559768 8 1 0 -3.395523 3.585805 -1.410040 9 1 0 -3.730717 2.335277 -2.628343 10 1 0 -4.861910 2.596077 -1.298230 11 6 0 -4.037313 2.490146 1.556064 12 1 0 -3.605071 3.497709 1.558738 13 1 0 -5.042130 2.558030 1.111217 14 1 0 -4.173016 2.169058 2.596152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017402 0.000000 3 C 1.497850 2.140775 0.000000 4 H 2.250251 2.470176 1.101185 0.000000 5 C 1.498125 2.142396 1.530741 2.260025 0.000000 6 H 2.251326 2.473959 2.259908 2.544721 1.100759 7 C 2.556740 3.374551 2.655249 3.564720 1.505851 8 H 3.392447 4.231650 3.025756 3.811855 2.156530 9 H 3.159159 3.788833 3.565559 4.397593 2.162222 10 H 2.630699 3.562512 2.903484 3.963929 2.168169 11 C 2.557162 3.372746 1.506146 2.180307 2.656639 12 H 3.402744 4.234338 2.156140 2.637233 3.042940 13 H 2.638331 3.572669 2.168468 3.087386 2.893178 14 H 3.141169 3.768146 2.161344 2.453774 3.562714 6 7 8 9 10 6 H 0.000000 7 C 2.179840 0.000000 8 H 2.651997 1.096346 0.000000 9 H 2.443936 1.096827 1.777761 0.000000 10 H 3.083584 1.101288 1.772668 1.765450 0.000000 11 C 3.565225 3.126594 3.226474 4.198481 2.972907 12 H 3.822428 3.257588 2.977468 4.347261 3.248823 13 H 3.952879 2.948969 3.181882 3.969097 2.416477 14 H 4.399163 4.192998 4.319866 5.245818 3.977831 11 12 13 14 11 C 0.000000 12 H 1.096368 0.000000 13 H 1.100979 1.774377 0.000000 14 H 1.096949 1.778793 1.763999 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 -0.000064 1.156463 0.599556 2 1 0 -0.002463 2.163351 0.453687 3 6 0 -0.764870 0.360319 -0.412760 4 1 0 -1.272015 0.885878 -1.236896 5 6 0 0.765872 0.360924 -0.412787 6 1 0 1.272706 0.884966 -1.237511 7 6 0 1.563208 -0.805866 0.107255 8 1 0 1.472672 -1.671176 -0.559841 9 1 0 2.626399 -0.553420 0.201718 10 1 0 1.219236 -1.119044 1.105473 11 6 0 -1.563386 -0.806261 0.106795 12 1 0 -1.504689 -1.657910 -0.581152 13 1 0 -1.197063 -1.143229 1.088842 14 1 0 -2.619276 -0.539349 0.237764 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4028823 4.4719773 3.3745620 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 119.2305978591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003099 -0.000131 0.001057 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246250430833E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000390335 0.000893604 0.000001753 2 1 0.000465895 -0.001256982 -0.000149019 3 6 -0.000142827 0.000294210 0.001424665 4 1 -0.000224536 0.000105481 -0.000057911 5 6 0.000014652 0.000319738 -0.001109852 6 1 -0.000120123 -0.000075455 0.000005191 7 6 -0.000249308 0.000118769 0.000029785 8 1 0.000133768 0.000047068 0.000013178 9 1 -0.000026753 -0.000187430 0.000165660 10 1 0.000244932 -0.000077764 -0.000089245 11 6 0.000060989 -0.000145971 -0.000176644 12 1 -0.000039997 0.000011017 0.000027540 13 1 0.000203760 0.000038346 0.000027218 14 1 0.000069883 -0.000084631 -0.000112318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424665 RMS 0.000399043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001336316 RMS 0.000236632 Search for a local minimum. Step number 12 out of a maximum of 74 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= -2.13D-04 DEPred=-2.21D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 4.0363D+00 1.2863D+00 Trust test= 9.62D-01 RLast= 4.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00237 0.01856 0.02447 0.02878 Eigenvalues --- 0.03698 0.04187 0.05201 0.05380 0.05390 Eigenvalues --- 0.05537 0.10925 0.11602 0.12404 0.15488 Eigenvalues --- 0.15917 0.15975 0.16075 0.16149 0.16203 Eigenvalues --- 0.16604 0.17274 0.26188 0.29173 0.31695 Eigenvalues --- 0.34632 0.35885 0.37070 0.37199 0.37221 Eigenvalues --- 0.37237 0.37279 0.37383 0.38182 0.44676 Eigenvalues --- 0.47888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.88674791D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04922 -0.04922 Iteration 1 RMS(Cart)= 0.05540895 RMS(Int)= 0.00235898 Iteration 2 RMS(Cart)= 0.00246399 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92261 0.00134 -0.00052 0.00439 0.00388 1.92649 R2 2.83053 0.00027 0.00041 -0.00106 -0.00065 2.82988 R3 2.83105 0.00007 0.00031 -0.00163 -0.00132 2.82972 R4 2.08094 -0.00024 -0.00007 -0.00025 -0.00032 2.08062 R5 2.89268 0.00094 -0.00058 0.00550 0.00492 2.89760 R6 2.84620 -0.00041 0.00034 -0.00170 -0.00136 2.84485 R7 2.08013 -0.00009 -0.00002 -0.00022 -0.00024 2.07990 R8 2.84565 -0.00018 0.00000 -0.00127 -0.00126 2.84438 R9 2.07179 0.00009 -0.00026 0.00098 0.00072 2.07251 R10 2.07270 -0.00012 0.00038 -0.00129 -0.00092 2.07178 R11 2.08113 -0.00026 -0.00021 -0.00028 -0.00049 2.08065 R12 2.07184 -0.00001 -0.00011 0.00019 0.00008 2.07192 R13 2.08055 -0.00019 -0.00009 -0.00041 -0.00050 2.08005 R14 2.07293 -0.00009 0.00011 0.00004 0.00015 2.07308 A1 2.01300 0.00012 -0.00120 0.00566 0.00445 2.01745 A2 2.01513 0.00001 -0.00124 0.00340 0.00214 2.01728 A3 2.07977 -0.00007 -0.00004 0.00114 0.00109 2.08087 A4 2.03673 0.00025 -0.00009 0.00124 0.00116 2.03789 A5 2.04918 0.00010 0.00025 -0.00075 -0.00049 2.04869 A6 1.96456 -0.00012 -0.00026 0.00010 -0.00016 1.96440 A7 2.12997 0.00004 0.00016 -0.00051 -0.00037 2.12960 A8 2.08161 -0.00013 -0.00012 -0.00017 -0.00029 2.08131 A9 2.03622 0.00019 -0.00014 0.00082 0.00068 2.03690 A10 2.04951 0.00012 0.00019 0.00041 0.00061 2.05012 A11 2.12843 -0.00003 0.00025 -0.00048 -0.00024 2.12819 A12 1.96473 -0.00006 -0.00022 0.00013 -0.00009 1.96464 A13 1.93659 -0.00004 -0.00003 -0.00117 -0.00121 1.93539 A14 1.94406 -0.00025 -0.00013 -0.00310 -0.00324 1.94083 A15 1.94764 0.00001 -0.00006 0.00179 0.00173 1.94937 A16 1.89031 0.00015 -0.00035 0.00427 0.00392 1.89424 A17 1.87684 0.00009 0.00078 0.00062 0.00140 1.87823 A18 1.86518 0.00005 -0.00018 -0.00222 -0.00240 1.86277 A19 1.93566 0.00010 0.00003 -0.00071 -0.00068 1.93499 A20 1.94803 0.00000 0.00004 0.00190 0.00194 1.94997 A21 1.94233 -0.00019 -0.00010 -0.00230 -0.00240 1.93994 A22 1.87983 -0.00005 0.00026 0.00099 0.00125 1.88108 A23 1.89174 0.00005 -0.00002 0.00185 0.00183 1.89357 A24 1.86319 0.00009 -0.00021 -0.00165 -0.00185 1.86134 D1 0.00230 -0.00001 -0.00150 0.00464 0.00316 0.00545 D2 -2.45109 -0.00006 -0.00083 0.00094 0.00011 -2.45098 D3 0.00060 -0.00009 0.00143 -0.00615 -0.00473 -0.00412 D4 2.45625 -0.00011 0.00063 -0.00493 -0.00431 2.45194 D5 -0.00197 0.00004 0.00005 0.00199 0.00204 0.00007 D6 -2.55784 0.00000 -0.00028 0.00181 0.00153 -2.55631 D7 2.55577 0.00005 0.00025 -0.00021 0.00005 2.55581 D8 -0.00010 0.00001 -0.00008 -0.00038 -0.00046 -0.00056 D9 -2.46229 0.00004 -0.00534 -0.09033 -0.09566 -2.55795 D10 -0.36613 0.00005 -0.00496 -0.08828 -0.09324 -0.45936 D11 1.71347 0.00004 -0.00527 -0.09064 -0.09590 1.61756 D12 1.32356 -0.00002 -0.00479 -0.09416 -0.09895 1.22461 D13 -2.86346 -0.00001 -0.00442 -0.09211 -0.09653 -2.95999 D14 -0.78387 -0.00002 -0.00472 -0.09447 -0.09919 -0.88306 D15 -1.25953 -0.00009 -0.00513 -0.09182 -0.09695 -1.35647 D16 0.83664 -0.00008 -0.00476 -0.08976 -0.09452 0.74211 D17 2.91623 -0.00009 -0.00506 -0.09213 -0.09719 2.81904 D18 2.42186 0.00007 0.00568 0.09137 0.09705 2.51891 D19 -1.75390 0.00007 0.00512 0.09389 0.09901 -1.65488 D20 0.32912 -0.00003 0.00476 0.09019 0.09494 0.42406 D21 1.22018 0.00011 0.00540 0.09264 0.09804 1.31822 D22 -2.95558 0.00011 0.00484 0.09516 0.10000 -2.85558 D23 -0.87257 0.00001 0.00448 0.09145 0.09593 -0.77664 D24 -1.36121 0.00001 0.00497 0.09237 0.09734 -1.26387 D25 0.74622 0.00001 0.00441 0.09489 0.09930 0.84552 D26 2.82923 -0.00008 0.00405 0.09118 0.09523 2.92446 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.163365 0.001800 NO RMS Displacement 0.055402 0.001200 NO Predicted change in Energy=-2.949378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.831840 0.508682 -0.050996 2 1 0 -3.407987 -0.418447 -0.042734 3 6 0 -3.153691 1.537549 0.799927 4 1 0 -2.255888 1.255519 1.371453 5 6 0 -3.032806 1.578904 -0.728085 6 1 0 -2.056106 1.324446 -1.167065 7 6 0 -3.799549 2.570940 -1.560877 8 1 0 -3.353451 3.570192 -1.488062 9 1 0 -3.817166 2.273244 -2.615879 10 1 0 -4.848683 2.649963 -1.236313 11 6 0 -4.044989 2.486356 1.556014 12 1 0 -3.579094 3.475126 1.642008 13 1 0 -5.018086 2.615513 1.058044 14 1 0 -4.255750 2.112019 2.565431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019454 0.000000 3 C 1.497505 2.144916 0.000000 4 H 2.250500 2.475766 1.101015 0.000000 5 C 1.497425 2.144733 1.533344 2.261911 0.000000 6 H 2.250403 2.475759 2.262557 2.547300 1.100634 7 C 2.556109 3.375577 2.656770 3.565359 1.505182 8 H 3.415678 4.242780 3.066990 3.839163 2.155366 9 H 3.113282 3.746159 3.556568 4.401383 2.158957 10 H 2.650289 3.593797 2.873454 3.932875 2.168611 11 C 2.557168 3.376336 1.505428 2.179427 2.658024 12 H 3.424899 4.245886 2.155058 2.598216 3.084061 13 H 2.660054 3.606806 2.169009 3.094761 2.864639 14 H 3.097754 3.731553 2.159064 2.481657 3.553457 6 7 8 9 10 6 H 0.000000 7 C 2.179090 0.000000 8 H 2.613334 1.096726 0.000000 9 H 2.469942 1.096340 1.780190 0.000000 10 H 3.091970 1.101030 1.773673 1.763277 0.000000 11 C 3.566630 3.127684 3.304439 4.183540 2.910289 12 H 3.851728 3.335360 3.139632 4.430666 3.252304 13 H 3.923174 2.888870 3.188271 3.880344 2.300861 14 H 4.403434 4.176739 4.401274 5.202339 3.885127 11 12 13 14 11 C 0.000000 12 H 1.096412 0.000000 13 H 1.100715 1.775006 0.000000 14 H 1.097029 1.780066 1.762634 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 0.001094 1.155978 0.598335 2 1 0 0.001536 2.165451 0.456029 3 6 0 -0.766185 0.360618 -0.412213 4 1 0 -1.272625 0.885212 -1.237169 5 6 0 0.767159 0.360154 -0.412649 6 1 0 1.274674 0.883928 -1.236957 7 6 0 1.563157 -0.806781 0.107183 8 1 0 1.552259 -1.637538 -0.608731 9 1 0 2.605212 -0.523228 0.296078 10 1 0 1.159299 -1.182711 1.059991 11 6 0 -1.564526 -0.805290 0.107042 12 1 0 -1.587279 -1.620396 -0.625900 13 1 0 -1.141377 -1.205059 1.041227 14 1 0 -2.596992 -0.509709 0.330911 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4066312 4.4688711 3.3729846 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 119.2266622908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003550 -0.000043 0.000339 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246141612653E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.000737151 0.000017327 0.000002165 2 1 0.000344433 0.000051438 0.000056504 3 6 0.000445280 -0.000026172 -0.000276449 4 1 -0.000224366 -0.000024212 -0.000036428 5 6 0.000204153 0.000025873 0.000409448 6 1 -0.000052375 -0.000045707 0.000043075 7 6 -0.000222223 0.000386379 0.000221536 8 1 -0.000040664 -0.000135520 -0.000159238 9 1 0.000057909 -0.000055330 -0.000307206 10 1 0.000170297 -0.000091583 -0.000143431 11 6 -0.000031635 -0.000052418 -0.000053926 12 1 -0.000143496 -0.000005128 0.000056866 13 1 0.000138955 -0.000009180 0.000101106 14 1 0.000090882 -0.000035768 0.000085979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737151 RMS 0.000203623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562707 RMS 0.000173913 Search for a local minimum. Step number 13 out of a maximum of 74 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= -1.09D-05 DEPred=-2.95D-05 R= 3.69D-01 Trust test= 3.69D-01 RLast= 4.12D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00236 0.01856 0.02522 0.02873 Eigenvalues --- 0.03694 0.04199 0.05196 0.05378 0.05406 Eigenvalues --- 0.05513 0.11062 0.11615 0.13426 0.15542 Eigenvalues --- 0.15837 0.15918 0.16001 0.16150 0.16274 Eigenvalues --- 0.16705 0.17277 0.26040 0.29186 0.31923 Eigenvalues --- 0.34730 0.35853 0.37033 0.37199 0.37216 Eigenvalues --- 0.37230 0.37244 0.37433 0.38184 0.44605 Eigenvalues --- 0.46455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-5.07081996D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61703 0.42546 -0.04249 Iteration 1 RMS(Cart)= 0.01814128 RMS(Int)= 0.00024675 Iteration 2 RMS(Cart)= 0.00025765 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92649 0.00010 -0.00193 0.00170 -0.00023 1.92626 R2 2.82988 -0.00001 0.00060 0.00050 0.00111 2.83098 R3 2.82972 0.00013 0.00077 0.00051 0.00128 2.83101 R4 2.08062 -0.00020 0.00006 -0.00059 -0.00053 2.08009 R5 2.89760 -0.00008 -0.00238 0.00154 -0.00085 2.89675 R6 2.84485 0.00000 0.00081 -0.00128 -0.00047 2.84438 R7 2.07990 -0.00005 0.00007 -0.00016 -0.00008 2.07982 R8 2.84438 0.00030 0.00049 0.00007 0.00056 2.84494 R9 2.07251 -0.00015 -0.00050 -0.00006 -0.00056 2.07195 R10 2.07178 0.00031 0.00068 0.00034 0.00102 2.07280 R11 2.08065 -0.00021 0.00001 -0.00063 -0.00062 2.08003 R12 2.07192 -0.00006 -0.00013 -0.00008 -0.00020 2.07171 R13 2.08005 -0.00017 0.00011 -0.00050 -0.00039 2.07966 R14 2.07308 0.00007 0.00004 0.00002 0.00006 2.07315 A1 2.01745 -0.00056 -0.00274 -0.00096 -0.00371 2.01373 A2 2.01728 -0.00047 -0.00189 -0.00154 -0.00344 2.01384 A3 2.08087 0.00011 -0.00045 -0.00018 -0.00063 2.08024 A4 2.03789 -0.00013 -0.00052 -0.00046 -0.00097 2.03692 A5 2.04869 -0.00021 0.00040 -0.00024 0.00017 2.04886 A6 1.96440 -0.00013 -0.00016 -0.00069 -0.00085 1.96355 A7 2.12960 0.00040 0.00027 0.00199 0.00227 2.13186 A8 2.08131 0.00008 0.00001 -0.00081 -0.00080 2.08051 A9 2.03690 -0.00004 -0.00038 -0.00009 -0.00047 2.03643 A10 2.05012 -0.00034 -0.00007 -0.00083 -0.00090 2.04922 A11 2.12819 0.00056 0.00030 0.00252 0.00282 2.13101 A12 1.96464 -0.00015 -0.00015 -0.00050 -0.00066 1.96399 A13 1.93539 0.00012 0.00043 0.00085 0.00128 1.93667 A14 1.94083 -0.00007 0.00113 -0.00147 -0.00034 1.94048 A15 1.94937 0.00003 -0.00071 0.00031 -0.00040 1.94897 A16 1.89424 -0.00009 -0.00180 -0.00010 -0.00191 1.89233 A17 1.87823 0.00002 0.00014 0.00071 0.00085 1.87908 A18 1.86277 -0.00001 0.00076 -0.00029 0.00047 1.86324 A19 1.93499 0.00021 0.00029 0.00111 0.00140 1.93639 A20 1.94997 0.00003 -0.00071 0.00014 -0.00057 1.94940 A21 1.93994 -0.00014 0.00083 -0.00127 -0.00044 1.93950 A22 1.88108 -0.00009 -0.00026 -0.00031 -0.00057 1.88051 A23 1.89357 -0.00006 -0.00072 -0.00013 -0.00085 1.89272 A24 1.86134 0.00005 0.00053 0.00045 0.00098 1.86231 D1 0.00545 -0.00006 -0.00250 -0.00099 -0.00349 0.00196 D2 -2.45098 0.00022 -0.00076 0.00125 0.00049 -2.45049 D3 -0.00412 0.00003 0.00304 -0.00039 0.00265 -0.00148 D4 2.45194 -0.00019 0.00219 -0.00266 -0.00047 2.45147 D5 0.00007 0.00001 -0.00074 0.00050 -0.00024 -0.00017 D6 -2.55631 -0.00006 -0.00083 -0.00155 -0.00238 -2.55869 D7 2.55581 0.00008 0.00020 0.00227 0.00247 2.55828 D8 -0.00056 0.00000 0.00011 0.00021 0.00032 -0.00024 D9 -2.55795 -0.00011 0.03203 -0.00020 0.03183 -2.52612 D10 -0.45936 -0.00006 0.03142 0.00026 0.03168 -0.42768 D11 1.61756 -0.00008 0.03218 0.00006 0.03225 1.64981 D12 1.22461 0.00007 0.03376 0.00170 0.03546 1.26007 D13 -2.95999 0.00011 0.03315 0.00216 0.03531 -2.92468 D14 -0.88306 0.00010 0.03391 0.00196 0.03587 -0.84718 D15 -1.35647 0.00004 0.03270 -0.00008 0.03262 -1.32385 D16 0.74211 0.00008 0.03209 0.00039 0.03248 0.77459 D17 2.81904 0.00006 0.03285 0.00019 0.03304 2.85208 D18 2.51891 0.00014 -0.03226 0.00532 -0.02695 2.49197 D19 -1.65488 0.00006 -0.03350 0.00478 -0.02872 -1.68361 D20 0.42406 0.00002 -0.03225 0.00363 -0.02863 0.39543 D21 1.31822 0.00001 -0.03288 0.00487 -0.02801 1.29020 D22 -2.85558 -0.00007 -0.03412 0.00433 -0.02979 -2.88537 D23 -0.77664 -0.00011 -0.03287 0.00318 -0.02969 -0.80633 D24 -1.26387 0.00001 -0.03299 0.00307 -0.02992 -1.29379 D25 0.84552 -0.00007 -0.03422 0.00252 -0.03170 0.81382 D26 2.92446 -0.00011 -0.03298 0.00138 -0.03160 2.89286 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.057344 0.001800 NO RMS Displacement 0.018139 0.001200 NO Predicted change in Energy=-1.056468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.840511 0.511559 -0.051536 2 1 0 -3.417817 -0.415967 -0.043377 3 6 0 -3.155871 1.536680 0.799741 4 1 0 -2.260071 1.248627 1.370868 5 6 0 -3.035084 1.578447 -0.727815 6 1 0 -2.059711 1.318241 -1.166268 7 6 0 -3.796435 2.572570 -1.563594 8 1 0 -3.364487 3.575986 -1.470137 9 1 0 -3.787702 2.288721 -2.623074 10 1 0 -4.852725 2.634084 -1.260251 11 6 0 -4.042529 2.486668 1.559296 12 1 0 -3.589156 3.483046 1.619017 13 1 0 -5.027583 2.594523 1.080596 14 1 0 -4.225405 2.126824 2.579400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019334 0.000000 3 C 1.498091 2.142964 0.000000 4 H 2.250398 2.472112 1.100736 0.000000 5 C 1.498104 2.143042 1.532893 2.261393 0.000000 6 H 2.250469 2.472411 2.261520 2.545987 1.100591 7 C 2.556565 3.374280 2.658710 3.567115 1.505477 8 H 3.410241 4.239597 3.058535 3.835055 2.156319 9 H 3.126323 3.755927 3.560960 4.400798 2.159381 10 H 2.643990 3.583651 2.885684 3.945141 2.168335 11 C 2.556687 3.374036 1.505179 2.178396 2.659077 12 H 3.418137 4.242076 2.155757 2.611642 3.072802 13 H 2.651339 3.594122 2.168229 3.091087 2.876250 14 H 3.111117 3.741249 2.158555 2.468668 3.557423 6 7 8 9 10 6 H 0.000000 7 C 2.178857 0.000000 8 H 2.625298 1.096430 0.000000 9 H 2.459688 1.096879 1.779164 0.000000 10 H 3.088883 1.100703 1.773720 1.763756 0.000000 11 C 3.567281 3.133749 3.289957 4.194799 2.937345 12 H 3.844918 3.316767 3.098707 4.411481 3.256920 13 H 3.935169 2.916838 3.199281 3.917651 2.347702 14 H 4.401599 4.188926 4.386343 5.223364 3.923489 11 12 13 14 11 C 0.000000 12 H 1.096304 0.000000 13 H 1.100508 1.774385 0.000000 14 H 1.097061 1.779463 1.763135 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 0.000095 1.154558 0.599155 2 1 0 -0.000245 2.163369 0.453065 3 6 0 -0.766341 0.358992 -0.412739 4 1 0 -1.272997 0.884301 -1.236735 5 6 0 0.766552 0.359324 -0.413002 6 1 0 1.272991 0.884546 -1.236993 7 6 0 1.566857 -0.804857 0.107246 8 1 0 1.535164 -1.647223 -0.593877 9 1 0 2.615569 -0.525420 0.266185 10 1 0 1.183257 -1.161484 1.075345 11 6 0 -1.566892 -0.804805 0.107123 12 1 0 -1.563476 -1.634261 -0.609727 13 1 0 -1.164294 -1.182582 1.059130 14 1 0 -2.607689 -0.515074 0.297756 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4204899 4.4562338 3.3692176 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 119.2062735757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001329 0.000043 -0.000351 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246032355382E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.000031559 0.000280027 0.000011088 2 1 0.000097577 -0.000294157 0.000000263 3 6 0.000072705 -0.000117898 -0.000291813 4 1 -0.000002804 -0.000031740 -0.000045576 5 6 -0.000149235 0.000031920 0.000196899 6 1 0.000017410 -0.000024496 0.000047370 7 6 -0.000044627 0.000101272 0.000096557 8 1 0.000016565 -0.000036344 -0.000017292 9 1 0.000001573 -0.000030095 -0.000044722 10 1 0.000056044 -0.000016616 -0.000032355 11 6 -0.000075929 0.000070137 -0.000006813 12 1 -0.000048843 0.000025786 0.000011776 13 1 0.000014277 0.000038899 0.000015551 14 1 0.000013730 0.000003304 0.000059068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294157 RMS 0.000097422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308128 RMS 0.000059550 Search for a local minimum. Step number 14 out of a maximum of 74 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= -1.09D-05 DEPred=-1.06D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.0363D+00 4.0219D-01 Trust test= 1.03D+00 RLast= 1.34D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00229 0.01856 0.02597 0.02877 Eigenvalues --- 0.03668 0.04198 0.05138 0.05378 0.05407 Eigenvalues --- 0.05496 0.10796 0.11617 0.12805 0.15604 Eigenvalues --- 0.15733 0.15982 0.16111 0.16198 0.16255 Eigenvalues --- 0.16792 0.18443 0.26378 0.29332 0.31566 Eigenvalues --- 0.34962 0.35756 0.37038 0.37175 0.37203 Eigenvalues --- 0.37231 0.37245 0.37381 0.38529 0.44073 Eigenvalues --- 0.45948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.44370447D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98785 -0.01112 0.02271 0.00056 Iteration 1 RMS(Cart)= 0.00164082 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92626 0.00031 -0.00008 0.00086 0.00078 1.92704 R2 2.83098 -0.00006 0.00000 -0.00001 -0.00002 2.83097 R3 2.83101 -0.00004 0.00001 -0.00003 -0.00002 2.83099 R4 2.08009 -0.00002 0.00001 -0.00010 -0.00009 2.08000 R5 2.89675 -0.00020 -0.00010 -0.00079 -0.00089 2.89586 R6 2.84438 0.00018 0.00003 0.00059 0.00063 2.84500 R7 2.07982 0.00000 0.00001 0.00000 0.00001 2.07982 R8 2.84494 0.00000 0.00002 0.00006 0.00008 2.84502 R9 2.07195 -0.00003 -0.00001 -0.00007 -0.00008 2.07187 R10 2.07280 0.00005 0.00000 0.00016 0.00016 2.07297 R11 2.08003 -0.00006 0.00002 -0.00024 -0.00022 2.07981 R12 2.07171 0.00000 0.00000 0.00001 0.00001 2.07172 R13 2.07966 -0.00002 0.00002 -0.00010 -0.00008 2.07958 R14 2.07315 0.00005 -0.00001 0.00014 0.00013 2.07328 A1 2.01373 0.00002 -0.00004 0.00023 0.00019 2.01392 A2 2.01384 0.00004 0.00001 0.00010 0.00011 2.01395 A3 2.08024 -0.00006 -0.00002 -0.00032 -0.00034 2.07990 A4 2.03692 0.00002 -0.00001 0.00025 0.00023 2.03715 A5 2.04886 -0.00003 0.00001 -0.00027 -0.00026 2.04860 A6 1.96355 0.00004 0.00002 0.00003 0.00005 1.96360 A7 2.13186 -0.00001 -0.00002 0.00019 0.00017 2.13203 A8 2.08051 -0.00006 0.00002 -0.00044 -0.00042 2.08009 A9 2.03643 0.00005 -0.00001 0.00059 0.00058 2.03701 A10 2.04922 -0.00005 -0.00001 -0.00048 -0.00049 2.04874 A11 2.13101 0.00002 -0.00003 0.00034 0.00031 2.13132 A12 1.96399 0.00002 0.00001 -0.00006 -0.00005 1.96394 A13 1.93667 -0.00001 0.00001 0.00004 0.00006 1.93673 A14 1.94048 -0.00003 0.00008 -0.00043 -0.00035 1.94013 A15 1.94897 0.00001 -0.00003 0.00021 0.00018 1.94914 A16 1.89233 0.00001 -0.00006 -0.00006 -0.00013 1.89220 A17 1.87908 0.00002 -0.00005 0.00042 0.00036 1.87945 A18 1.86324 0.00000 0.00005 -0.00016 -0.00011 1.86313 A19 1.93639 0.00006 0.00000 0.00044 0.00044 1.93683 A20 1.94940 0.00003 -0.00004 0.00029 0.00025 1.94965 A21 1.93950 -0.00001 0.00006 -0.00016 -0.00009 1.93940 A22 1.88051 -0.00006 -0.00003 -0.00045 -0.00047 1.88004 A23 1.89272 -0.00003 -0.00003 -0.00028 -0.00031 1.89241 A24 1.86231 0.00000 0.00003 0.00012 0.00015 1.86247 D1 0.00196 0.00001 -0.00001 0.00004 0.00002 0.00199 D2 -2.45049 0.00000 0.00000 0.00008 0.00008 -2.45041 D3 -0.00148 -0.00001 0.00006 -0.00045 -0.00039 -0.00186 D4 2.45147 0.00000 0.00010 -0.00033 -0.00023 2.45125 D5 -0.00017 0.00000 -0.00005 0.00004 0.00000 -0.00017 D6 -2.55869 0.00002 0.00000 0.00045 0.00045 -2.55824 D7 2.55828 -0.00001 -0.00003 -0.00005 -0.00008 2.55820 D8 -0.00024 0.00001 0.00001 0.00036 0.00037 0.00013 D9 -2.52612 -0.00002 0.00190 0.00146 0.00336 -2.52276 D10 -0.42768 -0.00003 0.00184 0.00139 0.00323 -0.42445 D11 1.64981 -0.00001 0.00190 0.00162 0.00352 1.65333 D12 1.26007 0.00001 0.00193 0.00165 0.00358 1.26364 D13 -2.92468 0.00000 0.00187 0.00157 0.00344 -2.92123 D14 -0.84718 0.00001 0.00193 0.00181 0.00373 -0.84345 D15 -1.32385 0.00003 0.00192 0.00183 0.00374 -1.32011 D16 0.77459 0.00002 0.00186 0.00175 0.00361 0.77820 D17 2.85208 0.00004 0.00192 0.00198 0.00390 2.85598 D18 2.49197 0.00004 -0.00200 0.00339 0.00140 2.49336 D19 -1.68361 0.00003 -0.00201 0.00305 0.00104 -1.68257 D20 0.39543 0.00002 -0.00192 0.00269 0.00078 0.39621 D21 1.29020 -0.00001 -0.00200 0.00281 0.00081 1.29101 D22 -2.88537 -0.00003 -0.00202 0.00247 0.00045 -2.88493 D23 -0.80633 -0.00004 -0.00192 0.00211 0.00019 -0.80614 D24 -1.29379 0.00002 -0.00196 0.00334 0.00138 -1.29241 D25 0.81382 0.00001 -0.00198 0.00299 0.00102 0.81484 D26 2.89286 0.00000 -0.00188 0.00264 0.00076 2.89362 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005407 0.001800 NO RMS Displacement 0.001641 0.001200 NO Predicted change in Energy=-5.708474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.840777 0.511274 -0.051859 2 1 0 -3.417900 -0.416624 -0.043918 3 6 0 -3.156242 1.536429 0.799447 4 1 0 -2.260409 1.248140 1.370313 5 6 0 -3.035372 1.578493 -0.727622 6 1 0 -2.059792 1.318194 -1.165568 7 6 0 -3.795948 2.573094 -1.563617 8 1 0 -3.363002 3.576087 -1.470717 9 1 0 -3.787269 2.288673 -2.623034 10 1 0 -4.852159 2.635484 -1.260597 11 6 0 -4.042907 2.486518 1.559525 12 1 0 -3.591486 3.483943 1.616558 13 1 0 -5.029278 2.592065 1.083125 14 1 0 -4.222544 2.128238 2.580829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019747 0.000000 3 C 1.498083 2.143396 0.000000 4 H 2.250135 2.472099 1.100689 0.000000 5 C 1.498095 2.143425 1.532422 2.260760 0.000000 6 H 2.250194 2.472276 2.260777 2.544769 1.100595 7 C 2.557053 3.375028 2.658564 3.566697 1.505521 8 H 3.410939 4.240343 3.058856 3.834906 2.156366 9 H 3.126171 3.755916 3.560539 4.400095 2.159233 10 H 2.645034 3.585076 2.885799 3.945070 2.168411 11 C 2.557148 3.374893 1.505511 2.178688 2.659075 12 H 3.417970 4.242845 2.156367 2.613660 3.071675 13 H 2.651493 3.594298 2.168665 3.091157 2.877811 14 H 3.113096 3.743404 2.158833 2.467771 3.557731 6 7 8 9 10 6 H 0.000000 7 C 2.178865 0.000000 8 H 2.624796 1.096388 0.000000 9 H 2.459719 1.096966 1.779121 0.000000 10 H 3.088948 1.100589 1.773830 1.763662 0.000000 11 C 3.567052 3.134087 3.291170 4.195032 2.937715 12 H 3.844058 3.314356 3.097089 4.409210 3.253797 13 H 3.936650 2.920052 3.204198 3.920490 2.350806 14 H 4.401041 4.190025 4.387494 5.224499 3.925591 11 12 13 14 11 C 0.000000 12 H 1.096307 0.000000 13 H 1.100466 1.774047 0.000000 14 H 1.097131 1.779323 1.763257 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 0.000108 1.154969 0.599015 2 1 0 -0.000022 2.164140 0.452533 3 6 0 -0.766001 0.358958 -0.412763 4 1 0 -1.272172 0.884198 -1.237039 5 6 0 0.766422 0.359113 -0.412748 6 1 0 1.272597 0.884233 -1.236971 7 6 0 1.566918 -0.805088 0.107284 8 1 0 1.536116 -1.647004 -0.594354 9 1 0 2.615482 -0.525004 0.266666 10 1 0 1.183387 -1.162229 1.075092 11 6 0 -1.567168 -0.804812 0.107173 12 1 0 -1.560925 -1.636050 -0.607597 13 1 0 -1.167307 -1.180410 1.061145 14 1 0 -2.608939 -0.515676 0.293746 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4187790 4.4560500 3.3685509 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 119.2021730487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000092 0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246026051084E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 0.000003587 0.000134241 -0.000001781 2 1 0.000035897 -0.000074991 0.000004493 3 6 -0.000063614 0.000013686 0.000034702 4 1 0.000010336 -0.000011225 0.000015095 5 6 -0.000089890 0.000059126 -0.000007334 6 1 0.000036754 -0.000014878 -0.000010102 7 6 -0.000005068 0.000000074 0.000035225 8 1 0.000011193 -0.000024565 0.000002485 9 1 -0.000007812 -0.000012079 -0.000025391 10 1 0.000024590 -0.000006402 -0.000000351 11 6 0.000014427 -0.000051915 -0.000028850 12 1 -0.000002853 -0.000010071 -0.000016413 13 1 0.000018109 -0.000002994 -0.000012144 14 1 0.000014345 0.000001995 0.000010368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134241 RMS 0.000035385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089427 RMS 0.000021119 Search for a local minimum. Step number 15 out of a maximum of 74 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 DE= -6.30D-07 DEPred=-5.71D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.13D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00166 0.01860 0.02609 0.02878 Eigenvalues --- 0.03664 0.04218 0.05093 0.05353 0.05398 Eigenvalues --- 0.05536 0.11272 0.11611 0.13131 0.15424 Eigenvalues --- 0.15757 0.16000 0.16114 0.16157 0.16533 Eigenvalues --- 0.16788 0.18996 0.28247 0.29277 0.32939 Eigenvalues --- 0.34415 0.35950 0.36685 0.37049 0.37218 Eigenvalues --- 0.37244 0.37257 0.37597 0.40385 0.41545 Eigenvalues --- 0.46397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.31362184D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16632 -0.08594 -0.04196 -0.04503 0.00661 Iteration 1 RMS(Cart)= 0.00153529 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92704 0.00008 0.00033 0.00015 0.00048 1.92752 R2 2.83097 -0.00005 0.00001 -0.00012 -0.00012 2.83085 R3 2.83099 -0.00003 0.00001 -0.00012 -0.00011 2.83088 R4 2.08000 0.00002 -0.00006 0.00007 0.00001 2.08001 R5 2.89586 0.00002 0.00005 -0.00006 -0.00001 2.89585 R6 2.84500 -0.00009 -0.00003 -0.00015 -0.00018 2.84482 R7 2.07982 0.00004 -0.00001 0.00013 0.00012 2.07994 R8 2.84502 -0.00005 0.00001 -0.00018 -0.00017 2.84486 R9 2.07187 -0.00002 0.00000 -0.00010 -0.00009 2.07178 R10 2.07297 0.00003 0.00002 0.00013 0.00016 2.07312 R11 2.07981 -0.00002 -0.00008 -0.00009 -0.00016 2.07965 R12 2.07172 -0.00001 0.00000 -0.00004 -0.00004 2.07168 R13 2.07958 -0.00001 -0.00005 -0.00003 -0.00008 2.07950 R14 2.07328 0.00001 0.00002 0.00005 0.00007 2.07334 A1 2.01392 -0.00001 0.00006 -0.00017 -0.00010 2.01382 A2 2.01395 0.00000 -0.00001 -0.00006 -0.00007 2.01388 A3 2.07990 0.00000 -0.00006 0.00003 -0.00003 2.07986 A4 2.03715 0.00000 0.00002 -0.00005 -0.00003 2.03712 A5 2.04860 0.00001 -0.00008 0.00006 -0.00003 2.04857 A6 1.96360 0.00000 -0.00003 0.00007 0.00004 1.96364 A7 2.13203 -0.00002 0.00017 -0.00014 0.00004 2.13207 A8 2.08009 -0.00001 -0.00013 -0.00011 -0.00024 2.07985 A9 2.03701 0.00001 0.00010 0.00007 0.00018 2.03718 A10 2.04874 -0.00001 -0.00015 -0.00003 -0.00019 2.04855 A11 2.13132 0.00002 0.00024 0.00006 0.00030 2.13162 A12 1.96394 0.00000 -0.00003 0.00001 -0.00003 1.96392 A13 1.93673 -0.00002 0.00007 -0.00019 -0.00012 1.93661 A14 1.94013 0.00001 -0.00019 0.00007 -0.00012 1.94001 A15 1.94914 -0.00001 0.00007 -0.00006 0.00001 1.94915 A16 1.89220 0.00001 0.00002 0.00001 0.00004 1.89224 A17 1.87945 0.00002 0.00008 0.00018 0.00026 1.87970 A18 1.86313 0.00000 -0.00005 0.00000 -0.00005 1.86308 A19 1.93683 -0.00001 0.00016 -0.00012 0.00003 1.93686 A20 1.94965 -0.00002 0.00006 -0.00012 -0.00006 1.94959 A21 1.93940 0.00000 -0.00013 0.00014 0.00001 1.93941 A22 1.88004 0.00001 -0.00011 -0.00009 -0.00020 1.87983 A23 1.89241 0.00001 -0.00005 0.00001 -0.00004 1.89237 A24 1.86247 0.00002 0.00006 0.00020 0.00026 1.86273 D1 0.00199 0.00000 0.00005 -0.00004 0.00000 0.00199 D2 -2.45041 0.00000 0.00017 -0.00013 0.00003 -2.45038 D3 -0.00186 0.00000 -0.00022 0.00017 -0.00006 -0.00192 D4 2.45125 0.00000 -0.00033 0.00013 -0.00020 2.45105 D5 -0.00017 0.00000 0.00005 0.00012 0.00018 0.00001 D6 -2.55824 -0.00001 -0.00002 0.00006 0.00004 -2.55820 D7 2.55820 0.00001 0.00015 0.00013 0.00028 2.55849 D8 0.00013 0.00000 0.00008 0.00007 0.00015 0.00028 D9 -2.52276 0.00001 0.00016 0.00243 0.00259 -2.52017 D10 -0.42445 0.00000 0.00017 0.00215 0.00232 -0.42214 D11 1.65333 0.00001 0.00020 0.00242 0.00262 1.65595 D12 1.26364 0.00001 0.00029 0.00236 0.00265 1.26629 D13 -2.92123 0.00000 0.00030 0.00208 0.00237 -2.91886 D14 -0.84345 0.00001 0.00033 0.00235 0.00267 -0.84078 D15 -1.32011 0.00000 0.00021 0.00235 0.00256 -1.31755 D16 0.77820 -0.00001 0.00022 0.00207 0.00229 0.78049 D17 2.85598 0.00000 0.00025 0.00234 0.00259 2.85857 D18 2.49336 0.00000 0.00103 0.00207 0.00310 2.49646 D19 -1.68257 0.00000 0.00098 0.00200 0.00298 -1.67959 D20 0.39621 0.00000 0.00084 0.00201 0.00285 0.39906 D21 1.29101 0.00001 0.00092 0.00203 0.00295 1.29396 D22 -2.88493 0.00001 0.00087 0.00197 0.00284 -2.88209 D23 -0.80614 0.00001 0.00073 0.00198 0.00270 -0.80344 D24 -1.29241 0.00000 0.00090 0.00198 0.00288 -1.28953 D25 0.81484 0.00000 0.00084 0.00192 0.00276 0.81760 D26 2.89362 0.00000 0.00070 0.00193 0.00263 2.89625 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004615 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-1.596726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.840801 0.511471 -0.052203 2 1 0 -3.417690 -0.416598 -0.044399 3 6 0 -3.156534 1.536363 0.799525 4 1 0 -2.260795 1.247917 1.370470 5 6 0 -3.035353 1.578871 -0.727500 6 1 0 -2.059594 1.318501 -1.165163 7 6 0 -3.795507 2.573506 -1.563679 8 1 0 -3.360656 3.575807 -1.472806 9 1 0 -3.788790 2.287498 -2.622770 10 1 0 -4.851116 2.637926 -1.259302 11 6 0 -4.043399 2.486044 1.559687 12 1 0 -3.593349 3.484169 1.614892 13 1 0 -5.030451 2.589790 1.084396 14 1 0 -4.221051 2.128744 2.581719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019999 0.000000 3 C 1.498020 2.143470 0.000000 4 H 2.250060 2.472017 1.100694 0.000000 5 C 1.498037 2.143526 1.532415 2.260741 0.000000 6 H 2.250039 2.472065 2.260694 2.544582 1.100657 7 C 2.557068 3.375156 2.658700 3.566757 1.505433 8 H 3.411569 4.240625 3.060145 3.835751 2.156168 9 H 3.124866 3.754710 3.560344 4.400166 2.159136 10 H 2.645681 3.586198 2.885103 3.944310 2.168273 11 C 2.556985 3.374897 1.505414 2.178632 2.659012 12 H 3.417217 4.242651 2.156289 2.614625 3.070558 13 H 2.650761 3.593542 2.168508 3.090866 2.878427 14 H 3.114114 3.744416 2.158780 2.466898 3.557973 6 7 8 9 10 6 H 0.000000 7 C 2.178818 0.000000 8 H 2.623516 1.096340 0.000000 9 H 2.460425 1.097050 1.779173 0.000000 10 H 3.089068 1.100502 1.773887 1.763627 0.000000 11 C 3.566994 3.134408 3.293894 4.194900 2.936353 12 H 3.843336 3.312626 3.097810 4.407721 3.249477 13 H 3.937345 2.921926 3.209319 3.921248 2.351042 14 H 4.400854 4.190850 4.390153 5.224821 3.925518 11 12 13 14 11 C 0.000000 12 H 1.096288 0.000000 13 H 1.100425 1.773866 0.000000 14 H 1.097166 1.779309 1.763424 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 -0.000046 1.154850 0.598976 2 1 0 -0.000222 2.164251 0.452319 3 6 0 -0.766063 0.358819 -0.412764 4 1 0 -1.272171 0.884050 -1.237090 5 6 0 0.766353 0.359010 -0.412650 6 1 0 1.272411 0.884363 -1.236880 7 6 0 1.567175 -0.804904 0.107269 8 1 0 1.538970 -1.645626 -0.595834 9 1 0 2.615091 -0.523590 0.269298 10 1 0 1.182153 -1.163917 1.073692 11 6 0 -1.567233 -0.804808 0.107208 12 1 0 -1.558811 -1.637098 -0.606283 13 1 0 -1.168815 -1.178766 1.062380 14 1 0 -2.609679 -0.516314 0.291190 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4202065 4.4555039 3.3684337 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 119.2025332330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000087 -0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246023848425E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.000011305 -0.000038385 -0.000005091 2 1 -0.000020142 0.000037936 -0.000002029 3 6 -0.000019506 -0.000000480 0.000036714 4 1 0.000017166 -0.000006652 0.000014543 5 6 -0.000003444 0.000009034 -0.000017494 6 1 0.000026207 0.000001780 -0.000010870 7 6 0.000005880 -0.000011893 -0.000011548 8 1 0.000004130 0.000005713 -0.000001053 9 1 -0.000009214 0.000000997 0.000001060 10 1 -0.000012873 0.000008534 0.000006416 11 6 0.000002099 -0.000015783 0.000018205 12 1 0.000010081 0.000005478 -0.000008832 13 1 -0.000014600 -0.000007293 -0.000010467 14 1 0.000002911 0.000011013 -0.000009552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038385 RMS 0.000014704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042888 RMS 0.000010609 Search for a local minimum. Step number 16 out of a maximum of 74 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= -2.20D-07 DEPred=-1.60D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.15D-02 DXMaxT set to 2.40D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00075 0.01859 0.02619 0.02886 Eigenvalues --- 0.03685 0.04211 0.05187 0.05346 0.05401 Eigenvalues --- 0.05547 0.11371 0.11583 0.13720 0.15759 Eigenvalues --- 0.15909 0.16099 0.16130 0.16288 0.16456 Eigenvalues --- 0.17038 0.19117 0.28587 0.29300 0.32769 Eigenvalues --- 0.35487 0.36413 0.36679 0.37114 0.37230 Eigenvalues --- 0.37244 0.37400 0.37741 0.40291 0.46812 Eigenvalues --- 0.52477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.40887103D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66491 -0.63176 -0.05344 0.01670 0.00360 Iteration 1 RMS(Cart)= 0.00217588 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92752 -0.00004 0.00033 -0.00007 0.00027 1.92778 R2 2.83085 0.00001 -0.00010 0.00004 -0.00006 2.83079 R3 2.83088 0.00001 -0.00009 0.00005 -0.00005 2.83083 R4 2.08001 0.00002 0.00001 0.00004 0.00006 2.08006 R5 2.89585 0.00003 -0.00004 0.00005 0.00001 2.89585 R6 2.84482 -0.00001 -0.00009 0.00006 -0.00002 2.84480 R7 2.07994 0.00003 0.00008 0.00007 0.00015 2.08009 R8 2.84486 0.00001 -0.00011 0.00011 0.00000 2.84485 R9 2.07178 0.00001 -0.00005 0.00001 -0.00004 2.07174 R10 2.07312 0.00000 0.00009 0.00002 0.00011 2.07323 R11 2.07965 0.00001 -0.00010 0.00002 -0.00008 2.07957 R12 2.07168 0.00001 -0.00002 0.00003 0.00001 2.07170 R13 2.07950 0.00002 -0.00004 0.00005 0.00000 2.07950 R14 2.07334 -0.00001 0.00005 -0.00004 0.00001 2.07335 A1 2.01382 0.00001 0.00000 0.00000 0.00000 2.01382 A2 2.01388 0.00001 0.00002 -0.00005 -0.00002 2.01386 A3 2.07986 0.00000 -0.00003 -0.00001 -0.00004 2.07982 A4 2.03712 0.00000 0.00000 -0.00001 -0.00001 2.03711 A5 2.04857 0.00001 -0.00003 0.00001 -0.00002 2.04855 A6 1.96364 0.00001 0.00004 0.00005 0.00010 1.96373 A7 2.13207 -0.00002 -0.00001 -0.00007 -0.00009 2.13198 A8 2.07985 0.00000 -0.00016 -0.00001 -0.00016 2.07969 A9 2.03718 0.00000 0.00014 -0.00002 0.00012 2.03731 A10 2.04855 0.00001 -0.00013 -0.00001 -0.00014 2.04841 A11 2.13162 -0.00001 0.00015 0.00004 0.00019 2.13181 A12 1.96392 0.00000 -0.00001 0.00000 -0.00001 1.96391 A13 1.93661 0.00000 -0.00010 0.00001 -0.00009 1.93652 A14 1.94001 0.00001 -0.00007 -0.00001 -0.00008 1.93993 A15 1.94915 0.00000 0.00001 0.00006 0.00007 1.94923 A16 1.89224 0.00000 0.00004 -0.00003 0.00001 1.89225 A17 1.87970 0.00000 0.00016 0.00002 0.00018 1.87988 A18 1.86308 0.00000 -0.00004 -0.00005 -0.00009 1.86300 A19 1.93686 -0.00002 0.00001 -0.00004 -0.00003 1.93682 A20 1.94959 -0.00001 -0.00002 -0.00005 -0.00007 1.94952 A21 1.93941 0.00001 0.00002 0.00007 0.00009 1.93950 A22 1.87983 0.00001 -0.00014 0.00001 -0.00013 1.87970 A23 1.89237 0.00000 -0.00003 -0.00001 -0.00004 1.89233 A24 1.86273 0.00000 0.00017 0.00002 0.00019 1.86291 D1 0.00199 0.00000 0.00006 -0.00007 -0.00001 0.00198 D2 -2.45038 -0.00001 0.00002 -0.00014 -0.00013 -2.45050 D3 -0.00192 0.00000 -0.00009 -0.00004 -0.00013 -0.00205 D4 2.45105 0.00000 -0.00011 -0.00008 -0.00019 2.45086 D5 0.00001 0.00000 0.00011 -0.00001 0.00010 0.00011 D6 -2.55820 0.00000 0.00008 -0.00006 0.00002 -2.55818 D7 2.55849 0.00000 0.00014 -0.00002 0.00012 2.55860 D8 0.00028 0.00000 0.00010 -0.00007 0.00004 0.00032 D9 -2.52017 0.00001 0.00153 0.00192 0.00345 -2.51672 D10 -0.42214 0.00001 0.00134 0.00187 0.00321 -0.41892 D11 1.65595 0.00001 0.00155 0.00192 0.00346 1.65941 D12 1.26629 0.00000 0.00151 0.00188 0.00339 1.26968 D13 -2.91886 0.00000 0.00132 0.00183 0.00315 -2.91571 D14 -0.84078 0.00000 0.00153 0.00187 0.00341 -0.83737 D15 -1.31755 0.00000 0.00152 0.00189 0.00341 -1.31414 D16 0.78049 0.00000 0.00132 0.00185 0.00317 0.78366 D17 2.85857 0.00000 0.00153 0.00189 0.00342 2.86199 D18 2.49646 0.00000 0.00230 0.00228 0.00458 2.50104 D19 -1.67959 0.00000 0.00224 0.00224 0.00448 -1.67511 D20 0.39906 0.00000 0.00216 0.00221 0.00437 0.40343 D21 1.29396 0.00001 0.00221 0.00228 0.00449 1.29845 D22 -2.88209 0.00001 0.00215 0.00224 0.00439 -2.87770 D23 -0.80344 0.00001 0.00206 0.00221 0.00427 -0.79917 D24 -1.28953 0.00000 0.00222 0.00224 0.00445 -1.28508 D25 0.81760 0.00000 0.00216 0.00220 0.00435 0.82195 D26 2.89625 0.00001 0.00207 0.00217 0.00424 2.90049 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006854 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-1.122863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.840655 0.511507 -0.052726 2 1 0 -3.417353 -0.416632 -0.045158 3 6 0 -3.156855 1.536123 0.799651 4 1 0 -2.261262 1.247525 1.370803 5 6 0 -3.035125 1.579255 -0.727317 6 1 0 -2.059084 1.319016 -1.164626 7 6 0 -3.794932 2.574058 -1.563608 8 1 0 -3.357361 3.575423 -1.475767 9 1 0 -3.791405 2.285881 -2.622186 10 1 0 -4.849646 2.641553 -1.256957 11 6 0 -4.044131 2.485451 1.559751 12 1 0 -3.595780 3.484483 1.612486 13 1 0 -5.032086 2.586736 1.085808 14 1 0 -4.219410 2.129629 2.582711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020139 0.000000 3 C 1.497989 2.143552 0.000000 4 H 2.250031 2.472025 1.100723 0.000000 5 C 1.498012 2.143596 1.532420 2.260756 0.000000 6 H 2.249976 2.471959 2.260669 2.544482 1.100736 7 C 2.557142 3.375276 2.658843 3.566876 1.505430 8 H 3.412653 4.241078 3.062103 3.837122 2.156084 9 H 3.122972 3.752942 3.560023 4.400396 2.159122 10 H 2.646758 3.587815 2.883947 3.943117 2.168289 11 C 2.556940 3.375007 1.505401 2.178712 2.658940 12 H 3.416356 4.242442 2.156261 2.615976 3.069024 13 H 2.649970 3.592584 2.168447 3.090659 2.879287 14 H 3.115655 3.745989 2.158836 2.466004 3.558333 6 7 8 9 10 6 H 0.000000 7 C 2.178873 0.000000 8 H 2.621775 1.096320 0.000000 9 H 2.461757 1.097109 1.779211 0.000000 10 H 3.089477 1.100460 1.773952 1.763584 0.000000 11 C 3.566961 3.134537 3.297583 4.194317 2.933780 12 H 3.842269 3.310002 3.098777 4.405380 3.242903 13 H 3.938313 2.924058 3.216189 3.921610 2.350497 14 H 4.400754 4.191618 4.393710 5.224803 3.924578 11 12 13 14 11 C 0.000000 12 H 1.096296 0.000000 13 H 1.100425 1.773786 0.000000 14 H 1.097169 1.779292 1.763549 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 -0.000159 1.154829 0.598962 2 1 0 -0.000307 2.164363 0.452248 3 6 0 -0.766146 0.358792 -0.412748 4 1 0 -1.272227 0.884053 -1.237111 5 6 0 0.766274 0.358979 -0.412592 6 1 0 1.272255 0.884500 -1.236869 7 6 0 1.567322 -0.804812 0.107247 8 1 0 1.542911 -1.643806 -0.598026 9 1 0 2.614253 -0.522023 0.273423 10 1 0 1.179826 -1.166728 1.071547 11 6 0 -1.567214 -0.804885 0.107231 12 1 0 -1.555854 -1.638446 -0.604746 13 1 0 -1.170638 -1.176706 1.064002 14 1 0 -2.610527 -0.517464 0.287971 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4204285 4.4552914 3.3683122 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 119.2018582558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000122 -0.000085 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246022216436E-01 A.U. after 9 cycles NFock= 8 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 0.000012421 -0.000119399 -0.000011493 2 1 -0.000048236 0.000104778 -0.000002797 3 6 0.000001302 0.000001916 0.000042968 4 1 0.000004754 0.000004478 0.000008782 5 6 0.000041607 -0.000012122 -0.000037993 6 1 -0.000002613 0.000018645 -0.000008346 7 6 0.000026209 -0.000034368 -0.000020198 8 1 -0.000003343 0.000017084 -0.000001276 9 1 -0.000005679 0.000004460 0.000021240 10 1 -0.000023023 0.000012088 0.000010141 11 6 0.000008842 -0.000004833 0.000030080 12 1 0.000014242 0.000006830 -0.000004475 13 1 -0.000023411 -0.000011661 -0.000005306 14 1 -0.000003071 0.000012104 -0.000021327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119399 RMS 0.000030874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115365 RMS 0.000018076 Search for a local minimum. Step number 17 out of a maximum of 74 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 17 DE= -1.63D-07 DEPred=-1.12D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.66D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00041 0.01861 0.02605 0.02890 Eigenvalues --- 0.03690 0.04228 0.05218 0.05377 0.05425 Eigenvalues --- 0.05519 0.11197 0.11579 0.13259 0.15758 Eigenvalues --- 0.15841 0.15969 0.16147 0.16317 0.16533 Eigenvalues --- 0.17049 0.19443 0.28801 0.29332 0.33342 Eigenvalues --- 0.35232 0.36379 0.37037 0.37103 0.37223 Eigenvalues --- 0.37249 0.37542 0.38478 0.40139 0.47108 Eigenvalues --- 0.64131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.89646830D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.55125 -2.17608 0.49202 0.14179 -0.00899 Iteration 1 RMS(Cart)= 0.00297021 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92778 -0.00012 0.00001 -0.00012 -0.00011 1.92767 R2 2.83079 0.00003 -0.00001 0.00002 0.00001 2.83080 R3 2.83083 0.00002 0.00001 -0.00001 0.00000 2.83083 R4 2.08006 0.00001 0.00009 -0.00005 0.00004 2.08010 R5 2.89585 0.00003 0.00013 -0.00007 0.00006 2.89592 R6 2.84480 0.00000 -0.00001 0.00000 -0.00001 2.84479 R7 2.08009 0.00000 0.00016 -0.00008 0.00008 2.08017 R8 2.84485 0.00000 0.00009 -0.00021 -0.00012 2.84474 R9 2.07174 0.00001 0.00000 0.00000 0.00000 2.07175 R10 2.07323 -0.00002 0.00006 -0.00005 0.00001 2.07325 R11 2.07957 0.00003 0.00000 0.00000 0.00000 2.07957 R12 2.07170 0.00001 0.00004 0.00001 0.00005 2.07175 R13 2.07950 0.00002 0.00006 0.00002 0.00008 2.07958 R14 2.07335 -0.00002 -0.00005 -0.00004 -0.00009 2.07326 A1 2.01382 0.00001 0.00001 0.00003 0.00004 2.01386 A2 2.01386 0.00000 -0.00004 0.00004 0.00000 2.01386 A3 2.07982 0.00001 0.00000 0.00005 0.00005 2.07987 A4 2.03711 -0.00001 -0.00003 0.00002 -0.00001 2.03710 A5 2.04855 0.00001 0.00002 0.00001 0.00004 2.04859 A6 1.96373 0.00000 0.00011 -0.00001 0.00010 1.96383 A7 2.13198 -0.00001 -0.00016 -0.00005 -0.00021 2.13177 A8 2.07969 0.00002 -0.00006 0.00010 0.00005 2.07973 A9 2.03731 -0.00002 0.00000 -0.00001 -0.00001 2.03729 A10 2.04841 0.00002 -0.00004 0.00007 0.00003 2.04843 A11 2.13181 -0.00002 0.00010 -0.00007 0.00002 2.13183 A12 1.96391 0.00000 0.00001 -0.00006 -0.00005 1.96386 A13 1.93652 0.00001 -0.00006 0.00008 0.00002 1.93653 A14 1.93993 0.00000 0.00000 -0.00009 -0.00009 1.93984 A15 1.94923 0.00000 0.00008 -0.00002 0.00006 1.94928 A16 1.89225 0.00000 0.00000 0.00004 0.00003 1.89228 A17 1.87988 -0.00001 0.00008 -0.00001 0.00006 1.87994 A18 1.86300 0.00000 -0.00008 0.00001 -0.00008 1.86292 A19 1.93682 -0.00002 -0.00012 0.00000 -0.00012 1.93670 A20 1.94952 -0.00001 -0.00011 -0.00002 -0.00014 1.94938 A21 1.93950 0.00001 0.00015 0.00005 0.00020 1.93970 A22 1.87970 0.00001 -0.00002 0.00002 0.00000 1.87970 A23 1.89233 0.00000 0.00000 -0.00001 -0.00001 1.89231 A24 1.86291 -0.00001 0.00011 -0.00003 0.00008 1.86300 D1 0.00198 0.00000 -0.00005 0.00003 -0.00003 0.00195 D2 -2.45050 -0.00001 -0.00022 -0.00004 -0.00026 -2.45077 D3 -0.00205 0.00000 -0.00009 0.00004 -0.00004 -0.00209 D4 2.45086 0.00000 -0.00015 0.00007 -0.00008 2.45077 D5 0.00011 0.00000 0.00004 -0.00005 0.00000 0.00010 D6 -2.55818 0.00000 -0.00007 0.00008 0.00001 -2.55817 D7 2.55860 -0.00001 0.00004 -0.00015 -0.00011 2.55849 D8 0.00032 0.00000 -0.00008 -0.00002 -0.00010 0.00021 D9 -2.51672 0.00001 0.00358 0.00200 0.00557 -2.51115 D10 -0.41892 0.00001 0.00339 0.00200 0.00540 -0.41353 D11 1.65941 0.00001 0.00356 0.00198 0.00554 1.66495 D12 1.26968 0.00000 0.00345 0.00191 0.00536 1.27505 D13 -2.91571 0.00000 0.00327 0.00192 0.00519 -2.91052 D14 -0.83737 0.00000 0.00344 0.00189 0.00533 -0.83204 D15 -1.31414 0.00000 0.00348 0.00200 0.00548 -1.30865 D16 0.78366 0.00000 0.00330 0.00201 0.00531 0.78896 D17 2.86199 0.00000 0.00347 0.00198 0.00545 2.86744 D18 2.50104 -0.00001 0.00474 0.00068 0.00542 2.50647 D19 -1.67511 0.00000 0.00469 0.00072 0.00541 -1.66969 D20 0.40343 0.00000 0.00464 0.00066 0.00529 0.40872 D21 1.29845 0.00000 0.00475 0.00068 0.00543 1.30388 D22 -2.87770 0.00001 0.00470 0.00072 0.00542 -2.87228 D23 -0.79917 0.00001 0.00465 0.00065 0.00530 -0.79387 D24 -1.28508 0.00000 0.00466 0.00076 0.00542 -1.27966 D25 0.82195 0.00001 0.00461 0.00081 0.00541 0.82737 D26 2.90049 0.00001 0.00455 0.00074 0.00529 2.90578 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008909 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-7.099058D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.840559 0.511478 -0.053547 2 1 0 -3.417272 -0.416603 -0.046284 3 6 0 -3.157296 1.535650 0.799807 4 1 0 -2.262014 1.246809 1.371361 5 6 0 -3.034687 1.579623 -0.727101 6 1 0 -2.058349 1.319695 -1.164033 7 6 0 -3.794037 2.574776 -1.563279 8 1 0 -3.353268 3.575044 -1.478981 9 1 0 -3.794477 2.284176 -2.621207 10 1 0 -4.847665 2.646009 -1.253751 11 6 0 -4.045061 2.484724 1.559646 12 1 0 -3.599173 3.485096 1.608246 13 1 0 -5.034519 2.582021 1.087914 14 1 0 -4.216707 2.131510 2.584074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.020079 0.000000 3 C 1.497996 2.143537 0.000000 4 H 2.250085 2.472100 1.100742 0.000000 5 C 1.498011 2.143549 1.532454 2.260826 0.000000 6 H 2.250037 2.471996 2.260750 2.544605 1.100776 7 C 2.557079 3.375141 2.658834 3.566890 1.505369 8 H 3.413905 4.241458 3.064377 3.838746 2.156043 9 H 3.120490 3.750563 3.559442 4.400588 2.159008 10 H 2.647824 3.589372 2.882247 3.941392 2.168278 11 C 2.556934 3.375030 1.505398 2.178794 2.658811 12 H 3.415000 4.241912 2.156193 2.618022 3.066483 13 H 2.648702 3.590772 2.168379 3.090295 2.880696 14 H 3.118178 3.748434 2.158937 2.464587 3.558880 6 7 8 9 10 6 H 0.000000 7 C 2.178816 0.000000 8 H 2.619658 1.096321 0.000000 9 H 2.463274 1.097115 1.779237 0.000000 10 H 3.089894 1.100461 1.773995 1.763538 0.000000 11 C 3.566896 3.134292 3.301611 4.193155 2.930083 12 H 3.840395 3.305333 3.098311 4.400980 3.233237 13 H 3.939838 2.927059 3.225159 3.922243 2.349979 14 H 4.400665 4.192334 4.397469 5.224608 3.923227 11 12 13 14 11 C 0.000000 12 H 1.096323 0.000000 13 H 1.100466 1.773840 0.000000 14 H 1.097120 1.779265 1.763596 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 -0.000125 1.154860 0.598961 2 1 0 -0.000157 2.164338 0.452282 3 6 0 -0.766218 0.358886 -0.412731 4 1 0 -1.272315 0.884155 -1.237104 5 6 0 0.766236 0.358952 -0.412602 6 1 0 1.272290 0.884409 -1.236927 7 6 0 1.567195 -0.804824 0.107231 8 1 0 1.547265 -1.641849 -0.600520 9 1 0 2.612894 -0.520527 0.278545 10 1 0 1.176467 -1.170162 1.068935 11 6 0 -1.567097 -0.804918 0.107247 12 1 0 -1.551045 -1.640424 -0.602399 13 1 0 -1.173509 -1.173242 1.066648 14 1 0 -2.611712 -0.519291 0.282944 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4201222 4.4557497 3.3685210 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 119.2029189745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000171 -0.000064 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246020582409E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 0.000008083 -0.000090417 -0.000008600 2 1 -0.000035464 0.000077031 -0.000001059 3 6 0.000016473 -0.000003871 0.000025042 4 1 -0.000008718 0.000007746 -0.000001800 5 6 0.000070188 -0.000039582 -0.000011011 6 1 -0.000019213 0.000015486 0.000000535 7 6 0.000006860 -0.000008760 -0.000029901 8 1 -0.000008373 0.000015740 -0.000001300 9 1 -0.000003582 0.000004233 0.000013155 10 1 -0.000018735 0.000012966 0.000004399 11 6 0.000006344 0.000007049 0.000020413 12 1 0.000006039 0.000002896 -0.000000064 13 1 -0.000014243 -0.000006181 0.000002153 14 1 -0.000005659 0.000005662 -0.000011962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090417 RMS 0.000025292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084808 RMS 0.000014202 Search for a local minimum. Step number 18 out of a maximum of 74 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 17 18 DE= -1.63D-07 DEPred=-7.10D-08 R= 2.30D+00 Trust test= 2.30D+00 RLast= 2.29D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00029 0.00041 0.01861 0.02597 0.02894 Eigenvalues --- 0.03685 0.04233 0.05160 0.05385 0.05422 Eigenvalues --- 0.05554 0.11023 0.11587 0.12705 0.15556 Eigenvalues --- 0.15759 0.15954 0.16147 0.16239 0.16616 Eigenvalues --- 0.16882 0.19463 0.28715 0.29629 0.33054 Eigenvalues --- 0.35109 0.36358 0.37029 0.37181 0.37215 Eigenvalues --- 0.37248 0.37421 0.39170 0.40026 0.46594 Eigenvalues --- 0.55188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.88088011D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50916 -0.36660 -0.58476 0.41565 0.02656 Iteration 1 RMS(Cart)= 0.00127820 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92767 -0.00008 -0.00025 -0.00002 -0.00027 1.92740 R2 2.83080 0.00002 0.00005 -0.00001 0.00004 2.83085 R3 2.83083 0.00001 0.00004 -0.00002 0.00002 2.83085 R4 2.08010 -0.00001 0.00002 -0.00006 -0.00003 2.08007 R5 2.89592 0.00002 0.00006 0.00001 0.00007 2.89599 R6 2.84479 0.00002 0.00006 -0.00002 0.00004 2.84483 R7 2.08017 -0.00002 0.00001 -0.00007 -0.00006 2.08010 R8 2.84474 0.00004 0.00001 0.00007 0.00009 2.84482 R9 2.07175 0.00001 0.00004 -0.00001 0.00003 2.07178 R10 2.07325 -0.00001 -0.00005 0.00001 -0.00005 2.07320 R11 2.07957 0.00002 0.00007 0.00000 0.00006 2.07963 R12 2.07175 0.00001 0.00004 -0.00002 0.00003 2.07178 R13 2.07958 0.00001 0.00008 -0.00001 0.00006 2.07964 R14 2.07326 -0.00001 -0.00008 0.00001 -0.00007 2.07318 A1 2.01386 0.00000 0.00006 -0.00002 0.00004 2.01390 A2 2.01386 0.00000 0.00002 0.00001 0.00003 2.01389 A3 2.07987 0.00001 0.00004 0.00001 0.00005 2.07992 A4 2.03710 0.00000 0.00000 0.00000 0.00000 2.03710 A5 2.04859 0.00000 0.00003 -0.00001 0.00002 2.04861 A6 1.96383 -0.00001 0.00005 -0.00003 0.00002 1.96385 A7 2.13177 0.00000 -0.00014 0.00005 -0.00009 2.13168 A8 2.07973 0.00001 0.00012 0.00000 0.00012 2.07985 A9 2.03729 -0.00001 -0.00008 -0.00004 -0.00012 2.03717 A10 2.04843 0.00001 0.00009 0.00002 0.00012 2.04855 A11 2.13183 -0.00001 -0.00010 0.00003 -0.00007 2.13176 A12 1.96386 0.00000 -0.00001 -0.00001 -0.00002 1.96384 A13 1.93653 0.00001 0.00005 0.00004 0.00009 1.93662 A14 1.93984 0.00000 0.00000 -0.00001 -0.00001 1.93983 A15 1.94928 0.00001 0.00003 0.00002 0.00005 1.94934 A16 1.89228 0.00000 0.00001 0.00002 0.00002 1.89230 A17 1.87994 -0.00002 -0.00007 -0.00007 -0.00013 1.87981 A18 1.86292 0.00000 -0.00003 -0.00001 -0.00004 1.86288 A19 1.93670 -0.00001 -0.00009 0.00002 -0.00007 1.93664 A20 1.94938 0.00000 -0.00006 0.00001 -0.00005 1.94933 A21 1.93970 0.00001 0.00011 0.00001 0.00012 1.93982 A22 1.87970 0.00000 0.00008 -0.00002 0.00006 1.87976 A23 1.89231 0.00000 0.00001 0.00000 0.00001 1.89233 A24 1.86300 -0.00001 -0.00005 -0.00002 -0.00007 1.86292 D1 0.00195 0.00000 -0.00002 0.00004 0.00003 0.00198 D2 -2.45077 0.00000 -0.00017 0.00008 -0.00009 -2.45085 D3 -0.00209 0.00000 0.00000 0.00005 0.00005 -0.00205 D4 2.45077 0.00000 0.00002 -0.00003 0.00000 2.45077 D5 0.00010 0.00000 -0.00007 0.00002 -0.00004 0.00006 D6 -2.55817 0.00000 -0.00002 -0.00005 -0.00008 -2.55825 D7 2.55849 0.00000 -0.00016 0.00004 -0.00013 2.55836 D8 0.00021 0.00000 -0.00012 -0.00004 -0.00016 0.00005 D9 -2.51115 0.00000 0.00209 0.00051 0.00261 -2.50854 D10 -0.41353 0.00001 0.00210 0.00051 0.00261 -0.41092 D11 1.66495 0.00000 0.00206 0.00050 0.00256 1.66751 D12 1.27505 0.00000 0.00195 0.00054 0.00249 1.27754 D13 -2.91052 0.00000 0.00195 0.00054 0.00249 -2.90803 D14 -0.83204 0.00000 0.00192 0.00052 0.00244 -0.82960 D15 -1.30865 0.00000 0.00205 0.00052 0.00257 -1.30609 D16 0.78896 0.00000 0.00205 0.00052 0.00256 0.79153 D17 2.86744 0.00000 0.00201 0.00050 0.00252 2.86996 D18 2.50647 0.00000 0.00201 0.00006 0.00206 2.50853 D19 -1.66969 0.00000 0.00205 0.00010 0.00215 -1.66754 D20 0.40872 0.00000 0.00204 0.00010 0.00214 0.41085 D21 1.30388 0.00000 0.00208 0.00007 0.00215 1.30603 D22 -2.87228 0.00000 0.00212 0.00011 0.00223 -2.87005 D23 -0.79387 0.00001 0.00211 0.00011 0.00222 -0.79165 D24 -1.27966 0.00000 0.00209 -0.00001 0.00207 -1.27758 D25 0.82737 0.00000 0.00213 0.00003 0.00216 0.82953 D26 2.90578 0.00000 0.00211 0.00003 0.00215 2.90792 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004063 0.001800 NO RMS Displacement 0.001278 0.001200 NO Predicted change in Energy=-2.747920D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.840518 0.511445 -0.053939 2 1 0 -3.417378 -0.416549 -0.046779 3 6 0 -3.157462 1.535394 0.799890 4 1 0 -2.262381 1.246430 1.371663 5 6 0 -3.034386 1.579716 -0.727008 6 1 0 -2.057978 1.319958 -1.163804 7 6 0 -3.793625 2.575069 -1.563130 8 1 0 -3.351710 3.574964 -1.480209 9 1 0 -3.795686 2.283575 -2.620785 10 1 0 -4.846838 2.647816 -1.252422 11 6 0 -4.045429 2.484434 1.559580 12 1 0 -3.600620 3.485397 1.606233 13 1 0 -5.035608 2.579871 1.088906 14 1 0 -4.215468 2.132487 2.584669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019937 0.000000 3 C 1.498019 2.143475 0.000000 4 H 2.250124 2.472143 1.100724 0.000000 5 C 1.498023 2.143471 1.532491 2.260860 0.000000 6 H 2.250098 2.472078 2.260834 2.544755 1.100744 7 C 2.557029 3.375005 2.658851 3.566931 1.505414 8 H 3.414429 4.241604 3.065359 3.839515 2.156159 9 H 3.119479 3.749572 3.559231 4.400720 2.159025 10 H 2.648230 3.589883 2.881572 3.940701 2.168382 11 C 2.556975 3.374988 1.505421 2.178813 2.658798 12 H 3.414398 4.241604 2.156175 2.618946 3.065330 13 H 2.648155 3.589845 2.168385 3.090114 2.881448 14 H 3.119394 3.749540 2.159012 2.463946 3.559173 6 7 8 9 10 6 H 0.000000 7 C 2.178815 0.000000 8 H 2.618951 1.096337 0.000000 9 H 2.463936 1.097091 1.779245 0.000000 10 H 3.090114 1.100495 1.773950 1.763522 0.000000 11 C 3.566901 3.134157 3.303153 4.192633 2.928533 12 H 3.839527 3.303151 3.097757 4.398875 3.229010 13 H 3.940604 2.928453 3.228943 3.922627 2.349908 14 H 4.400684 4.192621 4.398869 5.224538 3.922686 11 12 13 14 11 C 0.000000 12 H 1.096338 0.000000 13 H 1.100499 1.773920 0.000000 14 H 1.097082 1.779253 1.763545 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 -0.000053 1.154870 0.598988 2 1 0 -0.000050 2.164224 0.452440 3 6 0 -0.766263 0.358978 -0.412714 4 1 0 -1.272406 0.884261 -1.237026 5 6 0 0.766228 0.358993 -0.412677 6 1 0 1.272348 0.884362 -1.236975 7 6 0 1.567109 -0.804866 0.107220 8 1 0 1.548925 -1.641203 -0.601416 9 1 0 2.612301 -0.520062 0.280622 10 1 0 1.175035 -1.171591 1.067887 11 6 0 -1.567048 -0.804933 0.107234 12 1 0 -1.548832 -1.641292 -0.601376 13 1 0 -1.174873 -1.171645 1.067869 14 1 0 -2.612237 -0.520181 0.280679 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4196777 4.4559505 3.3685964 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 119.2029852360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000071 -0.000018 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) = 0.246020146026E-01 A.U. after 8 cycles NFock= 7 Conv=0.77D-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 -0.000000853 -0.000011804 -0.000002153 2 1 -0.000005717 0.000011127 0.000000254 3 6 0.000004148 0.000000719 -0.000000437 4 1 -0.000006114 0.000003272 -0.000002583 5 6 0.000021697 -0.000012413 -0.000002462 6 1 -0.000011909 0.000007544 0.000001751 7 6 0.000001843 -0.000000299 -0.000001747 8 1 -0.000003451 0.000000278 0.000000481 9 1 0.000000529 -0.000001561 0.000003237 10 1 -0.000000455 0.000002107 0.000000530 11 6 0.000003458 0.000003607 -0.000000064 12 1 -0.000001174 -0.000001200 0.000000586 13 1 -0.000000525 -0.000000523 0.000002377 14 1 -0.000001478 -0.000000853 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021697 RMS 0.000005522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013039 RMS 0.000003104 Search for a local minimum. Step number 19 out of a maximum of 74 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 17 18 19 DE= -4.36D-08 DEPred=-2.75D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.99D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00030 0.00041 0.01862 0.02609 0.02887 Eigenvalues --- 0.03611 0.04232 0.05033 0.05367 0.05392 Eigenvalues --- 0.05589 0.11165 0.11595 0.12338 0.15134 Eigenvalues --- 0.15790 0.15954 0.16158 0.16221 0.16682 Eigenvalues --- 0.16775 0.19207 0.28397 0.29396 0.32927 Eigenvalues --- 0.35194 0.35778 0.36696 0.37150 0.37222 Eigenvalues --- 0.37246 0.37312 0.38272 0.40939 0.41375 Eigenvalues --- 0.48923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.17510197D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20454 -0.21183 -0.16755 0.26631 -0.09148 Iteration 1 RMS(Cart)= 0.00004103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92740 -0.00001 -0.00006 0.00001 -0.00005 1.92735 R2 2.83085 0.00000 0.00001 0.00000 0.00001 2.83086 R3 2.83085 0.00000 0.00000 0.00000 0.00001 2.83086 R4 2.08007 -0.00001 -0.00002 -0.00001 -0.00002 2.08004 R5 2.89599 0.00000 0.00001 -0.00001 0.00000 2.89599 R6 2.84483 0.00000 0.00000 0.00001 0.00001 2.84484 R7 2.08010 -0.00001 -0.00003 -0.00002 -0.00005 2.08006 R8 2.84482 0.00000 0.00000 0.00000 0.00000 2.84482 R9 2.07178 0.00000 0.00000 -0.00001 0.00000 2.07177 R10 2.07320 0.00000 -0.00001 0.00000 -0.00001 2.07319 R11 2.07963 0.00000 0.00001 0.00000 0.00001 2.07964 R12 2.07178 0.00000 0.00000 0.00000 -0.00001 2.07177 R13 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 R14 2.07318 0.00000 -0.00001 0.00001 0.00000 2.07318 A1 2.01390 0.00000 0.00000 0.00001 0.00001 2.01391 A2 2.01389 0.00000 0.00000 0.00001 0.00001 2.01390 A3 2.07992 0.00000 0.00001 -0.00001 0.00001 2.07993 A4 2.03710 0.00000 0.00000 0.00000 0.00000 2.03710 A5 2.04861 0.00000 0.00001 0.00000 0.00000 2.04861 A6 1.96385 0.00000 -0.00001 -0.00001 -0.00002 1.96383 A7 2.13168 0.00000 0.00000 0.00002 0.00002 2.13170 A8 2.07985 0.00001 0.00003 0.00003 0.00006 2.07991 A9 2.03717 -0.00001 -0.00003 -0.00001 -0.00004 2.03713 A10 2.04855 0.00000 0.00003 0.00001 0.00004 2.04859 A11 2.13176 0.00000 -0.00002 -0.00001 -0.00003 2.13173 A12 1.96384 0.00000 -0.00001 -0.00001 -0.00002 1.96383 A13 1.93662 0.00000 0.00002 0.00000 0.00002 1.93665 A14 1.93983 0.00000 0.00000 -0.00002 -0.00002 1.93982 A15 1.94934 0.00000 0.00000 0.00001 0.00001 1.94934 A16 1.89230 0.00000 0.00001 0.00001 0.00002 1.89232 A17 1.87981 0.00000 -0.00004 0.00000 -0.00004 1.87978 A18 1.86288 0.00000 0.00000 0.00000 0.00000 1.86289 A19 1.93664 0.00000 0.00000 0.00001 0.00001 1.93664 A20 1.94933 0.00000 0.00000 0.00001 0.00001 1.94934 A21 1.93982 0.00000 0.00001 -0.00001 0.00000 1.93982 A22 1.87976 0.00000 0.00002 -0.00001 0.00001 1.87977 A23 1.89233 0.00000 0.00001 0.00000 0.00001 1.89233 A24 1.86292 0.00000 -0.00002 -0.00001 -0.00003 1.86289 D1 0.00198 0.00000 0.00001 0.00000 0.00001 0.00199 D2 -2.45085 0.00000 0.00001 0.00003 0.00004 -2.45081 D3 -0.00205 0.00000 0.00003 -0.00001 0.00002 -0.00203 D4 2.45077 0.00000 0.00002 0.00000 0.00001 2.45078 D5 0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00001 D6 -2.55825 0.00000 -0.00002 -0.00002 -0.00003 -2.55828 D7 2.55836 0.00000 -0.00002 -0.00003 -0.00005 2.55832 D8 0.00005 0.00000 -0.00003 -0.00001 -0.00003 0.00002 D9 -2.50854 0.00000 0.00013 -0.00011 0.00002 -2.50852 D10 -0.41092 0.00000 0.00014 -0.00010 0.00004 -0.41088 D11 1.66751 0.00000 0.00012 -0.00011 0.00001 1.66752 D12 1.27754 0.00000 0.00012 -0.00008 0.00003 1.27757 D13 -2.90803 0.00000 0.00014 -0.00008 0.00006 -2.90797 D14 -0.82960 0.00000 0.00011 -0.00009 0.00002 -0.82957 D15 -1.30609 0.00000 0.00012 -0.00010 0.00003 -1.30606 D16 0.79153 0.00000 0.00014 -0.00009 0.00005 0.79158 D17 2.86996 0.00000 0.00011 -0.00010 0.00002 2.86998 D18 2.50853 0.00000 -0.00013 0.00019 0.00006 2.50859 D19 -1.66754 0.00000 -0.00011 0.00020 0.00009 -1.66746 D20 0.41085 0.00000 -0.00011 0.00019 0.00008 0.41094 D21 1.30603 0.00000 -0.00011 0.00020 0.00008 1.30611 D22 -2.87005 0.00000 -0.00009 0.00020 0.00011 -2.86993 D23 -0.79165 0.00000 -0.00008 0.00019 0.00011 -0.79154 D24 -1.27758 0.00000 -0.00013 0.00021 0.00008 -1.27750 D25 0.82953 0.00000 -0.00011 0.00022 0.00011 0.82964 D26 2.90792 0.00000 -0.00010 0.00021 0.00011 2.90803 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.438013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0199 -DE/DX = 0.0 ! ! R2 R(1,3) 1.498 -DE/DX = 0.0 ! ! R3 R(1,5) 1.498 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5054 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1007 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5054 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1005 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1005 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3881 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.3874 -DE/DX = 0.0 ! ! A3 A(1,3,4) 119.1708 -DE/DX = 0.0 ! ! A4 A(1,3,11) 116.7172 -DE/DX = 0.0 ! ! A5 A(4,3,5) 117.3768 -DE/DX = 0.0 ! ! A6 A(4,3,11) 112.5203 -DE/DX = 0.0 ! ! A7 A(5,3,11) 122.1362 -DE/DX = 0.0 ! ! A8 A(1,5,6) 119.1667 -DE/DX = 0.0 ! ! A9 A(1,5,7) 116.7213 -DE/DX = 0.0 ! ! A10 A(3,5,6) 117.3732 -DE/DX = 0.0 ! ! A11 A(3,5,7) 122.1408 -DE/DX = 0.0 ! ! A12 A(6,5,7) 112.5198 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.9603 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.1443 -DE/DX = 0.0 ! ! A15 A(5,7,10) 111.6888 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.4211 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.7054 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.7354 -DE/DX = 0.0 ! ! A19 A(3,11,12) 110.961 -DE/DX = 0.0 ! ! A20 A(3,11,13) 111.6884 -DE/DX = 0.0 ! ! A21 A(3,11,14) 111.1434 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.7024 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.4223 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.7377 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1135 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) -140.4235 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -0.1173 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 140.4187 -DE/DX = 0.0 ! ! D5 D(4,3,5,6) 0.0035 -DE/DX = 0.0 ! ! D6 D(4,3,5,7) -146.5769 -DE/DX = 0.0 ! ! D7 D(11,3,5,6) 146.5833 -DE/DX = 0.0 ! ! D8 D(11,3,5,7) 0.003 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) -143.7285 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) -23.544 -DE/DX = 0.0 ! ! D11 D(1,3,11,14) 95.5414 -DE/DX = 0.0 ! ! D12 D(4,3,11,12) 73.1975 -DE/DX = 0.0 ! ! D13 D(4,3,11,13) -166.618 -DE/DX = 0.0 ! ! D14 D(4,3,11,14) -47.5325 -DE/DX = 0.0 ! ! D15 D(5,3,11,12) -74.8333 -DE/DX = 0.0 ! ! D16 D(5,3,11,13) 45.3512 -DE/DX = 0.0 ! ! D17 D(5,3,11,14) 164.4367 -DE/DX = 0.0 ! ! D18 D(1,5,7,8) 143.7283 -DE/DX = 0.0 ! ! D19 D(1,5,7,9) -95.5432 -DE/DX = 0.0 ! ! D20 D(1,5,7,10) 23.5402 -DE/DX = 0.0 ! ! D21 D(3,5,7,8) 74.83 -DE/DX = 0.0 ! ! D22 D(3,5,7,9) -164.4415 -DE/DX = 0.0 ! ! D23 D(3,5,7,10) -45.3581 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) -73.2002 -DE/DX = 0.0 ! ! D25 D(6,5,7,9) 47.5283 -DE/DX = 0.0 ! ! D26 D(6,5,7,10) 166.6117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.840518 0.511445 -0.053939 2 1 0 -3.417378 -0.416549 -0.046779 3 6 0 -3.157462 1.535394 0.799890 4 1 0 -2.262381 1.246430 1.371663 5 6 0 -3.034386 1.579716 -0.727008 6 1 0 -2.057978 1.319958 -1.163804 7 6 0 -3.793625 2.575069 -1.563130 8 1 0 -3.351710 3.574964 -1.480209 9 1 0 -3.795686 2.283575 -2.620785 10 1 0 -4.846838 2.647816 -1.252422 11 6 0 -4.045429 2.484434 1.559580 12 1 0 -3.600620 3.485397 1.606233 13 1 0 -5.035608 2.579871 1.088906 14 1 0 -4.215468 2.132487 2.584669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019937 0.000000 3 C 1.498019 2.143475 0.000000 4 H 2.250124 2.472143 1.100724 0.000000 5 C 1.498023 2.143471 1.532491 2.260860 0.000000 6 H 2.250098 2.472078 2.260834 2.544755 1.100744 7 C 2.557029 3.375005 2.658851 3.566931 1.505414 8 H 3.414429 4.241604 3.065359 3.839515 2.156159 9 H 3.119479 3.749572 3.559231 4.400720 2.159025 10 H 2.648230 3.589883 2.881572 3.940701 2.168382 11 C 2.556975 3.374988 1.505421 2.178813 2.658798 12 H 3.414398 4.241604 2.156175 2.618946 3.065330 13 H 2.648155 3.589845 2.168385 3.090114 2.881448 14 H 3.119394 3.749540 2.159012 2.463946 3.559173 6 7 8 9 10 6 H 0.000000 7 C 2.178815 0.000000 8 H 2.618951 1.096337 0.000000 9 H 2.463936 1.097091 1.779245 0.000000 10 H 3.090114 1.100495 1.773950 1.763522 0.000000 11 C 3.566901 3.134157 3.303153 4.192633 2.928533 12 H 3.839527 3.303151 3.097757 4.398875 3.229010 13 H 3.940604 2.928453 3.228943 3.922627 2.349908 14 H 4.400684 4.192621 4.398869 5.224538 3.922686 11 12 13 14 11 C 0.000000 12 H 1.096338 0.000000 13 H 1.100499 1.773920 0.000000 14 H 1.097082 1.779253 1.763545 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 -0.000053 1.154870 0.598988 2 1 0 -0.000050 2.164224 0.452440 3 6 0 -0.766263 0.358978 -0.412714 4 1 0 -1.272406 0.884261 -1.237026 5 6 0 0.766228 0.358993 -0.412677 6 1 0 1.272348 0.884362 -1.236975 7 6 0 1.567109 -0.804866 0.107220 8 1 0 1.548925 -1.641203 -0.601416 9 1 0 2.612301 -0.520062 0.280622 10 1 0 1.175035 -1.171591 1.067887 11 6 0 -1.567048 -0.804933 0.107234 12 1 0 -1.548832 -1.641292 -0.601376 13 1 0 -1.174873 -1.171645 1.067869 14 1 0 -2.612237 -0.520181 0.280679 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4196777 4.4559505 3.3685964 ********************************************************************** 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 -- -1.18879 -0.95578 -0.94528 -0.78997 -0.70839 Alpha occ. eigenvalues -- -0.66559 -0.54060 -0.53091 -0.53059 -0.49525 Alpha occ. eigenvalues -- -0.48586 -0.45456 -0.43252 -0.40736 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14438 0.15038 0.16891 Alpha virt. eigenvalues -- 0.19731 0.20269 0.21517 0.21679 0.21697 Alpha virt. eigenvalues -- 0.22294 0.23985 0.24993 0.25519 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18879 -0.95578 -0.94528 -0.78997 -0.70839 1 1 N 1S 0.61478 -0.35691 -0.00005 0.40485 0.00001 2 1PX 0.00001 0.00001 -0.11388 -0.00001 -0.25211 3 1PY -0.06547 -0.15207 -0.00003 0.28433 0.00003 4 1PZ -0.23382 0.05537 0.00001 0.14429 0.00000 5 2 H 1S 0.21443 -0.20117 -0.00003 0.29568 0.00002 6 3 C 1S 0.40897 0.17152 0.27913 -0.32381 0.37765 7 1PX 0.16363 -0.08933 -0.17552 -0.14219 -0.17601 8 1PY 0.08379 -0.20871 -0.08241 -0.01870 0.12743 9 1PZ 0.09639 -0.02034 0.03196 0.17071 -0.05764 10 4 H 1S 0.13212 0.06374 0.13677 -0.19010 0.29150 11 5 C 1S 0.40897 0.17159 -0.27909 -0.32381 -0.37764 12 1PX -0.16364 0.08939 -0.17551 0.14219 -0.17596 13 1PY 0.08379 -0.20873 0.08235 -0.01869 -0.12742 14 1PZ 0.09638 -0.02033 -0.03197 0.17071 0.05760 15 6 H 1S 0.13212 0.06377 -0.13676 -0.19009 -0.29146 16 7 C 1S 0.12832 0.44389 -0.47694 0.22153 0.20694 17 1PX -0.05739 -0.02548 -0.00440 0.09518 0.09728 18 1PY 0.05926 0.00594 -0.04740 -0.10667 -0.23933 19 1PZ -0.00942 -0.02293 0.02732 0.08619 0.10024 20 8 H 1S 0.04388 0.20980 -0.20672 0.11628 0.16537 21 9 H 1S 0.04249 0.18926 -0.22363 0.14416 0.12422 22 10 H 1S 0.06055 0.19879 -0.18707 0.14680 0.16651 23 11 C 1S 0.12833 0.44377 0.47704 0.22155 -0.20694 24 1PX 0.05739 0.02548 -0.00440 -0.09517 0.09723 25 1PY 0.05927 0.00593 0.04740 -0.10668 0.23934 26 1PZ -0.00942 -0.02292 -0.02733 0.08619 -0.10026 27 12 H 1S 0.04388 0.20975 0.20676 0.11629 -0.16537 28 13 H 1S 0.06055 0.19875 0.18711 0.14681 -0.16652 29 14 H 1S 0.04249 0.18920 0.22367 0.14417 -0.12420 6 7 8 9 10 O O O O O Eigenvalues -- -0.66559 -0.54060 -0.53091 -0.53059 -0.49525 1 1 N 1S -0.06117 -0.00064 0.13517 -0.00008 0.00002 2 1PX 0.00002 -0.00002 -0.00025 -0.39047 -0.06944 3 1PY 0.47169 0.21748 0.08104 -0.00008 -0.00001 4 1PZ 0.01671 0.05966 0.28176 -0.00019 0.00002 5 2 H 1S 0.29161 0.15978 0.10095 -0.00008 0.00000 6 3 C 1S 0.07293 -0.00035 0.07871 0.01201 0.07093 7 1PX -0.23373 0.19985 -0.26539 0.05299 0.01252 8 1PY 0.11372 -0.18673 -0.32318 0.09218 -0.16862 9 1PZ -0.34082 -0.13223 0.13139 0.29516 0.12750 10 4 H 1S 0.30261 -0.06324 -0.04690 -0.13971 -0.10221 11 5 C 1S 0.07297 -0.00036 0.07871 -0.01212 -0.07093 12 1PX 0.23376 -0.19984 0.26547 0.05268 0.01255 13 1PY 0.11375 -0.18676 -0.32333 -0.09175 0.16858 14 1PZ -0.34081 -0.13225 0.13104 -0.29531 -0.12747 15 6 H 1S 0.30263 -0.06325 -0.04676 0.13976 0.10220 16 7 C 1S 0.02176 -0.00790 -0.01269 -0.01099 -0.03297 17 1PX 0.14347 -0.31003 -0.20741 0.02122 0.50772 18 1PY 0.01217 -0.30049 0.35760 -0.16989 0.11402 19 1PZ -0.14226 -0.19000 -0.16520 -0.40055 0.04421 20 8 H 1S 0.06256 0.24833 -0.12330 0.26414 -0.10618 21 9 H 1S 0.08565 -0.28362 -0.09961 -0.06761 0.36628 22 10 H 1S -0.10440 0.02887 -0.13708 -0.20372 -0.13433 23 11 C 1S 0.02179 -0.00790 -0.01268 0.01101 0.03297 24 1PX -0.14350 0.31006 0.20733 0.02087 0.50771 25 1PY 0.01211 -0.30047 0.35783 0.16948 -0.11393 26 1PZ -0.14225 -0.18994 -0.16470 0.40069 -0.04431 27 12 H 1S 0.06259 0.24830 -0.12364 -0.26397 0.10618 28 13 H 1S -0.10437 0.02892 -0.13683 0.20382 0.13427 29 14 H 1S 0.08568 -0.28363 -0.09947 0.06779 -0.36626 11 12 13 14 15 O O O O O Eigenvalues -- -0.48586 -0.45456 -0.43252 -0.40736 -0.35614 1 1 N 1S -0.11730 -0.00002 0.00001 -0.19273 0.32535 2 1PX -0.00007 0.26084 0.53944 0.00001 -0.00003 3 1PY 0.21851 0.00004 -0.00002 0.32606 -0.21543 4 1PZ 0.02191 0.00001 0.00003 -0.13148 0.71231 5 2 H 1S 0.14085 0.00003 -0.00001 0.23896 -0.14674 6 3 C 1S 0.04095 -0.02035 0.00392 0.05342 0.00691 7 1PX -0.05457 -0.07644 -0.08260 0.38964 0.15927 8 1PY 0.00742 -0.38326 -0.09640 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0.33785 -0.16454 0.22691 -0.06024 0.02873 29 14 H 1S -0.12069 0.07304 -0.03348 0.19070 0.07542 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14438 0.15038 0.16891 1 1 N 1S -0.00001 -0.36483 0.00001 0.02595 -0.00001 2 1PX 0.45146 -0.00003 0.37574 -0.00012 0.24174 3 1PY 0.00000 0.09456 0.00003 0.07721 -0.00001 4 1PZ 0.00001 0.53942 0.00006 0.11254 0.00001 5 2 H 1S 0.00001 0.31454 -0.00006 -0.15086 0.00002 6 3 C 1S -0.09354 0.19350 0.21356 -0.14461 0.41066 7 1PX -0.37008 0.10660 0.50051 0.16821 -0.00259 8 1PY 0.34322 0.24911 0.25176 0.36421 -0.21615 9 1PZ 0.34494 0.33222 0.08992 -0.18937 0.20776 10 4 H 1S -0.00227 0.00910 0.00825 -0.15892 -0.07937 11 5 C 1S 0.09355 0.19350 -0.21366 -0.14448 -0.41065 12 1PX -0.37005 -0.10661 0.50041 -0.16861 -0.00259 13 1PY -0.34324 0.24909 -0.25147 0.36440 0.21613 14 1PZ -0.34494 0.33224 -0.09006 -0.18933 -0.20773 15 6 H 1S 0.00228 0.00911 -0.00838 -0.15892 0.07937 16 7 C 1S -0.01641 -0.03053 -0.06431 0.16413 0.15097 17 1PX 0.00770 0.02208 0.13683 -0.22605 -0.20493 18 1PY -0.02970 -0.02456 -0.15314 0.35169 0.32680 19 1PZ 0.00226 0.02308 0.05120 -0.16012 -0.15862 20 8 H 1S -0.08089 0.08830 -0.05399 0.04712 0.02606 21 9 H 1S 0.08795 -0.00442 -0.09588 0.02769 0.00597 22 10 H 1S 0.01011 -0.04835 0.02702 0.07506 0.09211 23 11 C 1S 0.01640 -0.03053 0.06443 0.16407 -0.15098 24 1PX 0.00770 -0.02207 0.13698 0.22591 -0.20493 25 1PY 0.02968 -0.02455 0.15340 0.35156 -0.32683 26 1PZ -0.00226 0.02308 -0.05132 -0.16009 0.15866 27 12 H 1S 0.08089 0.08830 0.05402 0.04707 -0.02604 28 13 H 1S -0.01011 -0.04834 -0.02697 0.07507 -0.09211 29 14 H 1S -0.08794 -0.00442 0.09589 0.02762 -0.00600 21 22 23 24 25 V V V V V Eigenvalues -- 0.19731 0.20269 0.21517 0.21679 0.21697 1 1 N 1S -0.03608 -0.00002 0.03912 -0.05491 0.00055 2 1PX 0.00001 -0.01655 0.00001 0.00030 0.03030 3 1PY -0.09090 -0.00005 0.02981 -0.14264 0.00148 4 1PZ -0.05413 -0.00002 -0.04520 -0.01686 0.00020 5 2 H 1S 0.11705 0.00007 -0.06208 0.18648 -0.00191 6 3 C 1S -0.32585 -0.22408 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0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08752 12 1PX 0.00000 0.95511 13 1PY 0.00000 0.00000 1.01090 14 1PZ 0.00000 0.00000 0.00000 0.99480 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87159 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX 0.00000 1.12652 18 1PY 0.00000 0.00000 1.07785 19 1PZ 0.00000 0.00000 0.00000 1.16619 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84831 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84669 22 10 H 1S 0.00000 0.82928 23 11 C 1S 0.00000 0.00000 1.07926 24 1PX 0.00000 0.00000 0.00000 1.12653 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07784 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.16619 27 12 H 1S 0.00000 0.84831 28 13 H 1S 0.00000 0.00000 0.82928 29 14 H 1S 0.00000 0.00000 0.00000 0.84669 Gross orbital populations: 1 1 1 N 1S 1.69603 2 1PX 1.18569 3 1PY 1.17018 4 1PZ 1.37388 5 2 H 1S 0.78621 6 3 C 1S 1.08752 7 1PX 0.95512 8 1PY 1.01089 9 1PZ 0.99479 10 4 H 1S 0.87158 11 5 C 1S 1.08752 12 1PX 0.95511 13 1PY 1.01090 14 1PZ 0.99480 15 6 H 1S 0.87159 16 7 C 1S 1.07926 17 1PX 1.12652 18 1PY 1.07785 19 1PZ 1.16619 20 8 H 1S 0.84831 21 9 H 1S 0.84669 22 10 H 1S 0.82928 23 11 C 1S 1.07926 24 1PX 1.12653 25 1PY 1.07784 26 1PZ 1.16619 27 12 H 1S 0.84831 28 13 H 1S 0.82928 29 14 H 1S 0.84669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.425771 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.786210 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048314 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.048316 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871589 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 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 4.449820 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848311 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846692 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829283 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848314 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 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.829282 0.000000 14 H 0.000000 0.846692 Mulliken charges: 1 1 N -0.425771 2 H 0.213790 3 C -0.048314 4 H 0.128416 5 C -0.048316 6 H 0.128411 7 C -0.449820 8 H 0.151689 9 H 0.153308 10 H 0.170717 11 C -0.449822 12 H 0.151686 13 H 0.170718 14 H 0.153308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.211981 3 C 0.080102 5 C 0.080095 7 C 0.025893 11 C 0.025890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1193 Z= -1.8827 Tot= 1.8865 N-N= 1.192029852360D+02 E-N=-2.008469019226D+02 KE=-1.853464268289D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188788 -1.071695 2 O -0.955785 -0.942299 3 O -0.945279 -0.965002 4 O -0.789968 -0.764359 5 O -0.708393 -0.711848 6 O -0.665592 -0.640237 7 O -0.540602 -0.532174 8 O -0.530914 -0.483037 9 O -0.530593 -0.519217 10 O -0.495251 -0.495284 11 O -0.485865 -0.499722 12 O -0.454558 -0.429917 13 O -0.432521 -0.432247 14 O -0.407361 -0.408010 15 O -0.356142 -0.372272 16 V 0.098743 -0.196824 17 V 0.110604 -0.195654 18 V 0.144375 -0.157221 19 V 0.150375 -0.176367 20 V 0.168913 -0.191572 21 V 0.197315 -0.234102 22 V 0.202685 -0.228371 23 V 0.215171 -0.217339 24 V 0.216795 -0.218685 25 V 0.216969 -0.213599 26 V 0.222942 -0.211827 27 V 0.239849 -0.186393 28 V 0.249931 -0.217294 29 V 0.255194 -0.229378 Total kinetic energy from orbitals=-1.853464268289D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C4H9N1|JH6215|15-Dec-2017 |0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine p op=full||Title Card Required||0,1|N,-3.8405175974,0.5114449828,-0.0539 394427|H,-3.4173777482,-0.4165487847,-0.0467793645|C,-3.1574620335,1.5 353938335,0.7998899052|H,-2.2623810271,1.2464297965,1.3716627281|C,-3. 0343856287,1.5797161307,-0.7270076398|H,-2.057977895,1.3199581816,-1.1 638035078|C,-3.7936250144,2.5750692488,-1.563129735|H,-3.3517098249,3. 5749640908,-1.4802085655|H,-3.7956859851,2.2835753285,-2.6207850105|H, -4.8468381845,2.6478161024,-1.2524219655|C,-4.0454286046,2.484434355,1 .5595803752|H,-3.6006201101,3.4853968001,1.606232615|H,-5.0356078325,2 .5798714527,1.0889059266|H,-4.2154680741,2.1324867512,2.5846693811||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.024602|RMSD=7.718e-009|RMSF=5.52 2e-006|Dipole=0.6953537,0.2516513,0.0633097|PG=C01 [X(C4H9N1)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:24:05 2017. 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-3.8405175974,0.5114449828,-0.0539394427 H,0,-3.4173777482,-0.4165487847,-0.0467793645 C,0,-3.1574620335,1.5353938335,0.7998899052 H,0,-2.2623810271,1.2464297965,1.3716627281 C,0,-3.0343856287,1.5797161307,-0.7270076398 H,0,-2.057977895,1.3199581816,-1.1638035078 C,0,-3.7936250144,2.5750692488,-1.563129735 H,0,-3.3517098249,3.5749640908,-1.4802085655 H,0,-3.7956859851,2.2835753285,-2.6207850105 H,0,-4.8468381845,2.6478161024,-1.2524219655 C,0,-4.0454286046,2.484434355,1.5595803752 H,0,-3.6006201101,3.4853968001,1.606232615 H,0,-5.0356078325,2.5798714527,1.0889059266 H,0,-4.2154680741,2.1324867512,2.5846693811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0199 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.498 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.498 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5325 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5054 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1007 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5054 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.1005 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0963 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1005 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3881 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.3874 calculate D2E/DX2 analytically ! ! A3 A(1,3,4) 119.1708 calculate D2E/DX2 analytically ! ! A4 A(1,3,11) 116.7172 calculate D2E/DX2 analytically ! ! A5 A(4,3,5) 117.3768 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 112.5203 calculate D2E/DX2 analytically ! ! A7 A(5,3,11) 122.1362 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 119.1667 calculate D2E/DX2 analytically ! ! A9 A(1,5,7) 116.7213 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 117.3732 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 122.1408 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 112.5198 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.9603 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.1443 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 111.6888 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.4211 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.7054 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 106.7354 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 110.961 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 111.6884 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 111.1434 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 107.7024 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.4223 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.7377 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.1135 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) -140.4235 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) -0.1173 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 140.4187 calculate D2E/DX2 analytically ! ! D5 D(4,3,5,6) 0.0035 calculate D2E/DX2 analytically ! ! D6 D(4,3,5,7) -146.5769 calculate D2E/DX2 analytically ! ! D7 D(11,3,5,6) 146.5833 calculate D2E/DX2 analytically ! ! D8 D(11,3,5,7) 0.003 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) -143.7285 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,13) -23.544 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,14) 95.5414 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,12) 73.1975 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,13) -166.618 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,14) -47.5325 calculate D2E/DX2 analytically ! ! D15 D(5,3,11,12) -74.8333 calculate D2E/DX2 analytically ! ! D16 D(5,3,11,13) 45.3512 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,14) 164.4367 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,8) 143.7283 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,9) -95.5432 calculate D2E/DX2 analytically ! ! D20 D(1,5,7,10) 23.5402 calculate D2E/DX2 analytically ! ! D21 D(3,5,7,8) 74.83 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,9) -164.4415 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,10) -45.3581 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,8) -73.2002 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,9) 47.5283 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,10) 166.6117 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 -3.840518 0.511445 -0.053939 2 1 0 -3.417378 -0.416549 -0.046779 3 6 0 -3.157462 1.535394 0.799890 4 1 0 -2.262381 1.246430 1.371663 5 6 0 -3.034386 1.579716 -0.727008 6 1 0 -2.057978 1.319958 -1.163804 7 6 0 -3.793625 2.575069 -1.563130 8 1 0 -3.351710 3.574964 -1.480209 9 1 0 -3.795686 2.283575 -2.620785 10 1 0 -4.846838 2.647816 -1.252422 11 6 0 -4.045429 2.484434 1.559580 12 1 0 -3.600620 3.485397 1.606233 13 1 0 -5.035608 2.579871 1.088906 14 1 0 -4.215468 2.132487 2.584669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019937 0.000000 3 C 1.498019 2.143475 0.000000 4 H 2.250124 2.472143 1.100724 0.000000 5 C 1.498023 2.143471 1.532491 2.260860 0.000000 6 H 2.250098 2.472078 2.260834 2.544755 1.100744 7 C 2.557029 3.375005 2.658851 3.566931 1.505414 8 H 3.414429 4.241604 3.065359 3.839515 2.156159 9 H 3.119479 3.749572 3.559231 4.400720 2.159025 10 H 2.648230 3.589883 2.881572 3.940701 2.168382 11 C 2.556975 3.374988 1.505421 2.178813 2.658798 12 H 3.414398 4.241604 2.156175 2.618946 3.065330 13 H 2.648155 3.589845 2.168385 3.090114 2.881448 14 H 3.119394 3.749540 2.159012 2.463946 3.559173 6 7 8 9 10 6 H 0.000000 7 C 2.178815 0.000000 8 H 2.618951 1.096337 0.000000 9 H 2.463936 1.097091 1.779245 0.000000 10 H 3.090114 1.100495 1.773950 1.763522 0.000000 11 C 3.566901 3.134157 3.303153 4.192633 2.928533 12 H 3.839527 3.303151 3.097757 4.398875 3.229010 13 H 3.940604 2.928453 3.228943 3.922627 2.349908 14 H 4.400684 4.192621 4.398869 5.224538 3.922686 11 12 13 14 11 C 0.000000 12 H 1.096338 0.000000 13 H 1.100499 1.773920 0.000000 14 H 1.097082 1.779253 1.763545 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 -0.000053 1.154870 0.598988 2 1 0 -0.000050 2.164224 0.452440 3 6 0 -0.766263 0.358978 -0.412714 4 1 0 -1.272406 0.884261 -1.237026 5 6 0 0.766228 0.358993 -0.412677 6 1 0 1.272348 0.884362 -1.236975 7 6 0 1.567109 -0.804866 0.107220 8 1 0 1.548925 -1.641203 -0.601416 9 1 0 2.612301 -0.520062 0.280622 10 1 0 1.175035 -1.171591 1.067887 11 6 0 -1.567048 -0.804933 0.107234 12 1 0 -1.548832 -1.641292 -0.601376 13 1 0 -1.174873 -1.171645 1.067869 14 1 0 -2.612237 -0.520181 0.280679 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4196777 4.4559505 3.3685964 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 -0.000100671306 2.182388563168 1.131922600184 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 -0.000094161100 4.089790567071 0.854987739421 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 -1.448026956408 0.678370816826 -0.779915892408 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 -2.404499678509 1.671011038187 -2.337640979850 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 C5 Shell 5 SP 6 bf 11 - 14 1.447961158133 0.678399073369 -0.779846749317 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 H6 Shell 6 S 6 bf 15 - 15 2.404389631918 1.671201679363 -2.337544235741 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.961407144734 -1.520976254471 0.202617119998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.927044472404 -3.101423355999 -1.136511020466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.936533864517 -0.982775435629 0.530298743477 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.220494488528 -2.213986940896 2.018013340093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.961290657624 -1.521103219867 0.202643620694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.926867685419 -3.101592480517 -1.136436139422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.220187723950 -2.214088320860 2.017979979918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 -4.936412642256 -0.982999188038 0.530405777477 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 119.2029852360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\N_Xtra_reactant.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) = 0.246020146030E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to 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=2.33D-01 Max=1.65D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=2.49D-02 Max=9.83D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.48D-03 Max=2.19D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.94D-04 Max=2.67D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.03D-05 Max=2.55D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=6.56D-06 Max=3.63D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.89D-07 Max=4.49D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=9.68D-08 Max=4.18D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=6.45D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.31D-09 Max=7.90D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 33.93 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 -- -1.18879 -0.95578 -0.94528 -0.78997 -0.70839 Alpha occ. eigenvalues -- -0.66559 -0.54060 -0.53091 -0.53059 -0.49525 Alpha occ. eigenvalues -- -0.48586 -0.45456 -0.43252 -0.40736 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14438 0.15038 0.16891 Alpha virt. eigenvalues -- 0.19731 0.20269 0.21517 0.21679 0.21697 Alpha virt. eigenvalues -- 0.22294 0.23985 0.24993 0.25519 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18879 -0.95578 -0.94528 -0.78997 -0.70839 1 1 N 1S 0.61478 -0.35691 -0.00005 0.40485 0.00001 2 1PX 0.00001 0.00001 -0.11388 -0.00001 -0.25211 3 1PY -0.06547 -0.15207 -0.00003 0.28433 0.00003 4 1PZ -0.23382 0.05537 0.00001 0.14429 0.00000 5 2 H 1S 0.21443 -0.20117 -0.00003 0.29568 0.00002 6 3 C 1S 0.40897 0.17152 0.27913 -0.32381 0.37765 7 1PX 0.16363 -0.08933 -0.17552 -0.14219 -0.17601 8 1PY 0.08379 -0.20871 -0.08241 -0.01870 0.12743 9 1PZ 0.09639 -0.02034 0.03196 0.17071 -0.05764 10 4 H 1S 0.13212 0.06374 0.13677 -0.19010 0.29150 11 5 C 1S 0.40897 0.17159 -0.27909 -0.32381 -0.37764 12 1PX -0.16364 0.08939 -0.17551 0.14219 -0.17596 13 1PY 0.08379 -0.20873 0.08235 -0.01869 -0.12742 14 1PZ 0.09638 -0.02033 -0.03197 0.17071 0.05760 15 6 H 1S 0.13212 0.06377 -0.13676 -0.19009 -0.29146 16 7 C 1S 0.12832 0.44389 -0.47694 0.22153 0.20694 17 1PX -0.05739 -0.02548 -0.00440 0.09518 0.09728 18 1PY 0.05926 0.00594 -0.04740 -0.10667 -0.23933 19 1PZ -0.00942 -0.02293 0.02732 0.08619 0.10024 20 8 H 1S 0.04388 0.20980 -0.20672 0.11628 0.16537 21 9 H 1S 0.04249 0.18926 -0.22363 0.14416 0.12422 22 10 H 1S 0.06055 0.19879 -0.18707 0.14680 0.16651 23 11 C 1S 0.12833 0.44377 0.47704 0.22155 -0.20694 24 1PX 0.05739 0.02548 -0.00440 -0.09517 0.09723 25 1PY 0.05927 0.00593 0.04740 -0.10668 0.23934 26 1PZ -0.00942 -0.02292 -0.02733 0.08619 -0.10026 27 12 H 1S 0.04388 0.20975 0.20676 0.11629 -0.16537 28 13 H 1S 0.06055 0.19875 0.18711 0.14681 -0.16652 29 14 H 1S 0.04249 0.18920 0.22367 0.14417 -0.12420 6 7 8 9 10 O O O O O Eigenvalues -- -0.66559 -0.54060 -0.53091 -0.53059 -0.49525 1 1 N 1S -0.06117 -0.00064 0.13517 -0.00008 0.00002 2 1PX 0.00002 -0.00002 -0.00025 -0.39047 -0.06944 3 1PY 0.47169 0.21748 0.08104 -0.00008 -0.00001 4 1PZ 0.01671 0.05966 0.28176 -0.00019 0.00002 5 2 H 1S 0.29161 0.15978 0.10095 -0.00008 0.00000 6 3 C 1S 0.07293 -0.00035 0.07871 0.01201 0.07093 7 1PX -0.23373 0.19985 -0.26539 0.05299 0.01252 8 1PY 0.11372 -0.18673 -0.32318 0.09218 -0.16862 9 1PZ -0.34082 -0.13223 0.13139 0.29516 0.12750 10 4 H 1S 0.30261 -0.06324 -0.04690 -0.13971 -0.10221 11 5 C 1S 0.07297 -0.00036 0.07871 -0.01212 -0.07093 12 1PX 0.23376 -0.19984 0.26547 0.05268 0.01255 13 1PY 0.11375 -0.18676 -0.32333 -0.09175 0.16858 14 1PZ -0.34081 -0.13225 0.13104 -0.29531 -0.12747 15 6 H 1S 0.30263 -0.06325 -0.04676 0.13976 0.10220 16 7 C 1S 0.02176 -0.00790 -0.01269 -0.01099 -0.03297 17 1PX 0.14347 -0.31003 -0.20741 0.02122 0.50772 18 1PY 0.01217 -0.30049 0.35760 -0.16989 0.11402 19 1PZ -0.14226 -0.19000 -0.16520 -0.40055 0.04421 20 8 H 1S 0.06256 0.24833 -0.12330 0.26414 -0.10618 21 9 H 1S 0.08565 -0.28362 -0.09961 -0.06761 0.36628 22 10 H 1S -0.10440 0.02887 -0.13708 -0.20372 -0.13433 23 11 C 1S 0.02179 -0.00790 -0.01268 0.01101 0.03297 24 1PX -0.14350 0.31006 0.20733 0.02087 0.50771 25 1PY 0.01211 -0.30047 0.35783 0.16948 -0.11393 26 1PZ -0.14225 -0.18994 -0.16470 0.40069 -0.04431 27 12 H 1S 0.06259 0.24830 -0.12364 -0.26397 0.10618 28 13 H 1S -0.10437 0.02892 -0.13683 0.20382 0.13427 29 14 H 1S 0.08568 -0.28363 -0.09947 0.06779 -0.36626 11 12 13 14 15 O O O O O Eigenvalues -- -0.48586 -0.45456 -0.43252 -0.40736 -0.35614 1 1 N 1S -0.11730 -0.00002 0.00001 -0.19273 0.32535 2 1PX -0.00007 0.26084 0.53944 0.00001 -0.00003 3 1PY 0.21851 0.00004 -0.00002 0.32606 -0.21543 4 1PZ 0.02191 0.00001 0.00003 -0.13148 0.71231 5 2 H 1S 0.14085 0.00003 -0.00001 0.23896 -0.14674 6 3 C 1S 0.04095 -0.02035 0.00392 0.05342 0.00691 7 1PX -0.05457 -0.07644 -0.08260 0.38964 0.15927 8 1PY 0.00742 -0.38326 -0.09640 -0.26802 -0.11930 9 1PZ -0.09616 0.13036 -0.30499 -0.08087 -0.27226 10 4 H 1S 0.10613 -0.22080 0.19059 -0.20065 0.10059 11 5 C 1S 0.04094 0.02035 -0.00393 0.05342 0.00692 12 1PX 0.05460 -0.07648 -0.08258 -0.38962 -0.15926 13 1PY 0.00739 0.38321 0.09642 -0.26807 -0.11931 14 1PZ -0.09622 -0.13038 0.30499 -0.08084 -0.27228 15 6 H 1S 0.10615 0.22080 -0.19056 -0.20070 0.10060 16 7 C 1S -0.00560 -0.04729 -0.00626 0.01599 -0.04783 17 1PX -0.25355 0.02099 0.11841 0.17348 0.11825 18 1PY 0.04264 -0.41115 -0.05770 0.16546 -0.05212 19 1PZ 0.43073 0.14810 -0.31687 0.05147 0.08790 20 8 H 1S -0.23123 0.14500 0.19654 -0.13184 -0.04779 21 9 H 1S -0.12065 -0.07305 0.03348 0.19070 0.07541 22 10 H 1S 0.33778 0.16457 -0.22689 -0.06026 0.02874 23 11 C 1S -0.00560 0.04730 0.00625 0.01599 -0.04783 24 1PX 0.25362 0.02099 0.11842 -0.17349 -0.11825 25 1PY 0.04263 0.41117 0.05771 0.16542 -0.05214 26 1PZ 0.43079 -0.14807 0.31689 0.05151 0.08789 27 12 H 1S -0.23124 -0.14503 -0.19656 -0.13184 -0.04778 28 13 H 1S 0.33785 -0.16454 0.22691 -0.06024 0.02873 29 14 H 1S -0.12069 0.07304 -0.03348 0.19070 0.07542 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14438 0.15038 0.16891 1 1 N 1S -0.00001 -0.36483 0.00001 0.02595 -0.00001 2 1PX 0.45146 -0.00003 0.37574 -0.00012 0.24174 3 1PY 0.00000 0.09456 0.00003 0.07721 -0.00001 4 1PZ 0.00001 0.53942 0.00006 0.11254 0.00001 5 2 H 1S 0.00001 0.31454 -0.00006 -0.15086 0.00002 6 3 C 1S -0.09354 0.19350 0.21356 -0.14461 0.41066 7 1PX -0.37008 0.10660 0.50051 0.16821 -0.00259 8 1PY 0.34322 0.24911 0.25176 0.36421 -0.21615 9 1PZ 0.34494 0.33222 0.08992 -0.18937 0.20776 10 4 H 1S -0.00227 0.00910 0.00825 -0.15892 -0.07937 11 5 C 1S 0.09355 0.19350 -0.21366 -0.14448 -0.41065 12 1PX -0.37005 -0.10661 0.50041 -0.16861 -0.00259 13 1PY -0.34324 0.24909 -0.25147 0.36440 0.21613 14 1PZ -0.34494 0.33224 -0.09006 -0.18933 -0.20773 15 6 H 1S 0.00228 0.00911 -0.00838 -0.15892 0.07937 16 7 C 1S -0.01641 -0.03053 -0.06431 0.16413 0.15097 17 1PX 0.00770 0.02208 0.13683 -0.22605 -0.20493 18 1PY -0.02970 -0.02456 -0.15314 0.35169 0.32680 19 1PZ 0.00226 0.02308 0.05120 -0.16012 -0.15862 20 8 H 1S -0.08089 0.08830 -0.05399 0.04712 0.02606 21 9 H 1S 0.08795 -0.00442 -0.09588 0.02769 0.00597 22 10 H 1S 0.01011 -0.04835 0.02702 0.07506 0.09211 23 11 C 1S 0.01640 -0.03053 0.06443 0.16407 -0.15098 24 1PX 0.00770 -0.02207 0.13698 0.22591 -0.20493 25 1PY 0.02968 -0.02455 0.15340 0.35156 -0.32683 26 1PZ -0.00226 0.02308 -0.05132 -0.16009 0.15866 27 12 H 1S 0.08089 0.08830 0.05402 0.04707 -0.02604 28 13 H 1S -0.01011 -0.04834 -0.02697 0.07507 -0.09211 29 14 H 1S -0.08794 -0.00442 0.09589 0.02762 -0.00600 21 22 23 24 25 V V V V V Eigenvalues -- 0.19731 0.20269 0.21517 0.21679 0.21697 1 1 N 1S -0.03608 -0.00002 0.03912 -0.05491 0.00055 2 1PX 0.00001 -0.01655 0.00001 0.00030 0.03030 3 1PY -0.09090 -0.00005 0.02981 -0.14264 0.00148 4 1PZ -0.05413 -0.00002 -0.04520 -0.01686 0.00020 5 2 H 1S 0.11705 0.00007 -0.06208 0.18648 -0.00191 6 3 C 1S -0.32585 -0.22408 -0.03001 -0.11918 -0.00736 7 1PX 0.20552 0.11246 0.01785 0.08651 -0.07601 8 1PY -0.08390 -0.20436 -0.04936 -0.04627 0.06845 9 1PZ 0.15739 0.29230 -0.02859 0.05815 0.02717 10 4 H 1S 0.46041 0.49520 0.03312 0.15545 -0.03514 11 5 C 1S -0.32607 0.22376 -0.03002 -0.11901 0.00986 12 1PX -0.20561 0.11225 -0.01799 -0.08814 -0.07418 13 1PY -0.08412 0.20429 -0.04948 -0.04774 -0.06742 14 1PZ 0.15765 -0.29215 -0.02855 0.05765 -0.02833 15 6 H 1S 0.46088 -0.49476 0.03326 0.15624 0.03188 16 7 C 1S 0.03723 0.00089 -0.01398 0.02365 -0.02590 17 1PX -0.20783 0.09436 0.12828 0.31513 0.24559 18 1PY 0.05858 0.05035 0.26288 0.16091 0.28583 19 1PZ 0.00840 -0.10065 0.35029 -0.23263 0.25251 20 8 H 1S 0.01008 -0.02962 0.44268 -0.04311 0.40570 21 9 H 1S 0.17088 -0.09562 -0.24207 -0.33331 -0.33461 22 10 H 1S -0.13040 0.18250 -0.16663 0.35997 -0.02547 23 11 C 1S 0.03723 -0.00085 -0.01397 0.02414 0.02542 24 1PX 0.20772 0.09454 -0.12791 -0.30981 0.25229 25 1PY 0.05865 -0.05026 0.26255 0.15489 -0.28944 26 1PZ 0.00832 0.10069 0.35004 -0.23771 -0.24802 27 12 H 1S 0.01009 0.02968 0.44224 -0.05147 -0.40526 28 13 H 1S -0.13024 -0.18264 -0.16666 0.36028 0.01813 29 14 H 1S 0.17077 0.09574 -0.24160 -0.32610 0.34180 26 27 28 29 V V V V Eigenvalues -- 0.22294 0.23985 0.24993 0.25519 1 1 N 1S -0.00001 -0.09621 -0.05576 -0.00001 2 1PX 0.04752 0.00000 0.00000 -0.01642 3 1PY -0.00004 -0.52196 -0.31316 -0.00007 4 1PZ -0.00001 -0.06455 -0.00182 0.00000 5 2 H 1S 0.00005 0.57016 0.32830 0.00007 6 3 C 1S -0.02312 -0.02277 -0.04662 -0.01060 7 1PX 0.12577 -0.09950 -0.00208 0.03341 8 1PY -0.05004 -0.01419 0.06275 0.08504 9 1PZ 0.14261 -0.17272 -0.12381 -0.07412 10 4 H 1S 0.16525 -0.12794 -0.06023 -0.03871 11 5 C 1S 0.02305 -0.02277 -0.04662 0.01058 12 1PX 0.12573 0.09949 0.00205 0.03342 13 1PY 0.05001 -0.01419 0.06280 -0.08501 14 1PZ -0.14259 -0.17270 -0.12384 0.07406 15 6 H 1S -0.16517 -0.12791 -0.06024 0.03868 16 7 C 1S -0.09034 -0.21609 0.39696 -0.43595 17 1PX -0.29100 -0.09763 0.02412 -0.03754 18 1PY 0.00079 0.07693 -0.08499 0.09924 19 1PZ 0.29657 0.00639 0.09111 -0.12599 20 8 H 1S 0.24397 0.17076 -0.22213 0.23296 21 9 H 1S 0.28647 0.18908 -0.23325 0.25824 22 10 H 1S -0.33147 0.10307 -0.30533 0.38216 23 11 C 1S 0.09033 -0.21608 0.39674 0.43616 24 1PX -0.29119 0.09764 -0.02409 -0.03754 25 1PY -0.00067 0.07693 -0.08494 -0.09929 26 1PZ -0.29658 0.00639 0.09104 0.12604 27 12 H 1S -0.24388 0.17075 -0.22201 -0.23308 28 13 H 1S 0.33161 0.10304 -0.30512 -0.38232 29 14 H 1S -0.28667 0.18909 -0.23313 -0.25838 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.69603 2 1PX -0.00001 1.18569 3 1PY -0.09492 0.00001 1.17018 4 1PZ 0.37290 0.00000 -0.19986 1.37388 5 2 H 1S 0.41744 0.00000 0.84282 -0.21724 0.78621 6 3 C 1S 0.10486 -0.27963 -0.15869 -0.22136 0.00824 7 1PX 0.07268 -0.04326 -0.09010 -0.13894 0.02009 8 1PY 0.15977 -0.39782 -0.10460 -0.36751 -0.04076 9 1PZ 0.22516 -0.48750 -0.24459 -0.32214 -0.04990 10 4 H 1S 0.03132 0.03561 -0.02222 0.06734 -0.03011 11 5 C 1S 0.10486 0.27965 -0.15869 -0.22134 0.00824 12 1PX -0.07270 -0.04330 0.09011 0.13895 -0.02009 13 1PY 0.15976 0.39783 -0.10459 -0.36747 -0.04076 14 1PZ 0.22516 0.48754 -0.24458 -0.32211 -0.04990 15 6 H 1S 0.03132 -0.03561 -0.02222 0.06734 -0.03011 16 7 C 1S -0.02171 -0.01395 0.01784 -0.02688 0.03518 17 1PX 0.02104 0.00372 -0.01236 0.01415 -0.03857 18 1PY -0.02982 -0.02860 0.01749 -0.00761 0.04960 19 1PZ -0.01609 -0.01469 -0.00239 0.03692 -0.00067 20 8 H 1S 0.03099 0.05994 -0.02284 -0.04512 -0.02002 21 9 H 1S 0.00075 -0.01167 -0.00069 0.00762 0.00158 22 10 H 1S -0.01019 -0.02252 0.00296 0.03043 0.01144 23 11 C 1S -0.02171 0.01395 0.01784 -0.02688 0.03519 24 1PX -0.02104 0.00372 0.01236 -0.01415 0.03857 25 1PY -0.02983 0.02859 0.01749 -0.00761 0.04961 26 1PZ -0.01608 0.01468 -0.00239 0.03692 -0.00067 27 12 H 1S 0.03099 -0.05994 -0.02284 -0.04512 -0.02003 28 13 H 1S -0.01019 0.02252 0.00296 0.03043 0.01145 29 14 H 1S 0.00075 0.01167 -0.00069 0.00763 0.00158 6 7 8 9 10 6 3 C 1S 1.08752 7 1PX -0.06678 0.95512 8 1PY -0.01142 -0.06977 1.01089 9 1PZ -0.09613 -0.04189 -0.03758 0.99479 10 4 H 1S 0.56763 -0.35756 0.40350 -0.59385 0.87158 11 5 C 1S 0.18302 0.38398 -0.09820 -0.07978 -0.01060 12 1PX -0.38397 -0.64554 0.19793 0.18967 0.02627 13 1PY -0.09821 -0.19797 0.14661 0.06193 0.01751 14 1PZ -0.07979 -0.18970 0.06193 0.12371 0.02062 15 6 H 1S -0.01059 -0.02627 0.01751 0.02062 -0.00325 16 7 C 1S 0.00251 -0.00823 0.02469 0.01302 0.02289 17 1PX 0.01421 0.03783 -0.02575 -0.02778 -0.02710 18 1PY 0.01947 -0.00113 0.02299 0.01468 0.03220 19 1PZ 0.00309 0.01933 -0.01216 -0.00977 -0.01368 20 8 H 1S -0.01516 -0.02841 0.00693 0.00522 0.00500 21 9 H 1S 0.03741 0.06678 -0.02743 -0.02314 -0.00909 22 10 H 1S -0.00365 -0.00460 0.00482 0.00598 0.00435 23 11 C 1S 0.22857 -0.20997 -0.33107 0.16854 -0.01407 24 1PX 0.27299 -0.11882 -0.33571 0.15504 -0.00952 25 1PY 0.37721 -0.31754 -0.38392 0.25186 -0.03022 26 1PZ -0.15506 0.13215 0.22778 -0.00343 0.02100 27 12 H 1S -0.00806 0.00166 -0.01612 -0.02376 0.00773 28 13 H 1S 0.01859 0.00644 0.00744 0.01479 0.06205 29 14 H 1S -0.00765 -0.01814 0.00842 0.00619 -0.00968 11 12 13 14 15 11 5 C 1S 1.08752 12 1PX 0.06678 0.95511 13 1PY -0.01142 0.06977 1.01090 14 1PZ -0.09612 0.04189 -0.03758 0.99480 15 6 H 1S 0.56762 0.35755 0.40355 -0.59384 0.87159 16 7 C 1S 0.22857 0.20999 -0.33106 0.16853 -0.01407 17 1PX -0.27303 -0.11886 0.33574 -0.15505 0.00952 18 1PY 0.37720 0.31756 -0.38388 0.25184 -0.03022 19 1PZ -0.15504 -0.13215 0.22775 -0.00341 0.02100 20 8 H 1S -0.00806 -0.00166 -0.01612 -0.02376 0.00773 21 9 H 1S -0.00765 0.01814 0.00842 0.00619 -0.00969 22 10 H 1S 0.01859 -0.00644 0.00744 0.01479 0.06205 23 11 C 1S 0.00251 0.00822 0.02469 0.01302 0.02290 24 1PX -0.01421 0.03782 0.02575 0.02778 0.02710 25 1PY 0.01947 0.00113 0.02299 0.01468 0.03220 26 1PZ 0.00309 -0.01933 -0.01216 -0.00977 -0.01368 27 12 H 1S -0.01516 0.02840 0.00693 0.00522 0.00500 28 13 H 1S -0.00365 0.00460 0.00482 0.00598 0.00435 29 14 H 1S 0.03741 -0.06677 -0.02743 -0.02314 -0.00909 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX 0.02535 1.12652 18 1PY -0.03879 0.06902 1.07785 19 1PZ 0.01610 -0.03726 0.02779 1.16619 20 8 H 1S 0.50455 -0.02825 -0.62682 -0.56374 0.84831 21 9 H 1S 0.50232 0.79993 0.24723 0.11701 0.02140 22 10 H 1S 0.49505 -0.32336 -0.26636 0.73592 0.02673 23 11 C 1S -0.01605 0.01127 -0.00278 -0.00644 0.00318 24 1PX -0.01127 0.00211 -0.00596 -0.00571 0.00809 25 1PY -0.00278 0.00596 -0.01693 0.00726 0.00379 26 1PZ -0.00644 0.00571 0.00726 -0.01617 -0.00227 27 12 H 1S 0.00318 -0.00809 0.00379 -0.00227 0.00531 28 13 H 1S -0.00097 -0.00790 -0.00123 0.00176 0.00300 29 14 H 1S 0.00513 -0.00019 -0.00163 0.00404 -0.00259 21 22 23 24 25 21 9 H 1S 0.84669 22 10 H 1S 0.03055 0.82928 23 11 C 1S 0.00513 -0.00097 1.07926 24 1PX 0.00019 0.00790 -0.02535 1.12653 25 1PY -0.00163 -0.00123 -0.03879 -0.06901 1.07784 26 1PZ 0.00404 0.00175 0.01611 0.03726 0.02780 27 12 H 1S -0.00259 0.00300 0.50455 0.02826 -0.62683 28 13 H 1S 0.00049 0.02587 0.49505 0.32342 -0.26634 29 14 H 1S 0.00413 0.00049 0.50232 -0.79993 0.24718 26 27 28 29 26 1PZ 1.16619 27 12 H 1S -0.56373 0.84831 28 13 H 1S 0.73590 0.02674 0.82928 29 14 H 1S 0.11706 0.02140 0.03054 0.84669 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.69603 2 1PX 0.00000 1.18569 3 1PY 0.00000 0.00000 1.17018 4 1PZ 0.00000 0.00000 0.00000 1.37388 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78621 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08752 7 1PX 0.00000 0.95512 8 1PY 0.00000 0.00000 1.01089 9 1PZ 0.00000 0.00000 0.00000 0.99479 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87158 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08752 12 1PX 0.00000 0.95511 13 1PY 0.00000 0.00000 1.01090 14 1PZ 0.00000 0.00000 0.00000 0.99480 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87159 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX 0.00000 1.12652 18 1PY 0.00000 0.00000 1.07785 19 1PZ 0.00000 0.00000 0.00000 1.16619 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84831 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84669 22 10 H 1S 0.00000 0.82928 23 11 C 1S 0.00000 0.00000 1.07926 24 1PX 0.00000 0.00000 0.00000 1.12653 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07784 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.16619 27 12 H 1S 0.00000 0.84831 28 13 H 1S 0.00000 0.00000 0.82928 29 14 H 1S 0.00000 0.00000 0.00000 0.84669 Gross orbital populations: 1 1 1 N 1S 1.69603 2 1PX 1.18569 3 1PY 1.17018 4 1PZ 1.37388 5 2 H 1S 0.78621 6 3 C 1S 1.08752 7 1PX 0.95512 8 1PY 1.01089 9 1PZ 0.99479 10 4 H 1S 0.87158 11 5 C 1S 1.08752 12 1PX 0.95511 13 1PY 1.01090 14 1PZ 0.99480 15 6 H 1S 0.87159 16 7 C 1S 1.07926 17 1PX 1.12652 18 1PY 1.07785 19 1PZ 1.16619 20 8 H 1S 0.84831 21 9 H 1S 0.84669 22 10 H 1S 0.82928 23 11 C 1S 1.07926 24 1PX 1.12653 25 1PY 1.07784 26 1PZ 1.16619 27 12 H 1S 0.84831 28 13 H 1S 0.82928 29 14 H 1S 0.84669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.425771 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.786210 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048314 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.048316 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871589 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 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 4.449820 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848311 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846692 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829283 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848314 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 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.829282 0.000000 14 H 0.000000 0.846692 Mulliken charges: 1 1 N -0.425771 2 H 0.213790 3 C -0.048314 4 H 0.128416 5 C -0.048316 6 H 0.128411 7 C -0.449820 8 H 0.151689 9 H 0.153308 10 H 0.170717 11 C -0.449822 12 H 0.151686 13 H 0.170718 14 H 0.153308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.211981 3 C 0.080102 5 C 0.080095 7 C 0.025893 11 C 0.025890 APT charges: 1 1 N -0.434486 2 H 0.162757 3 C 0.096967 4 H 0.086800 5 C 0.096972 6 H 0.086791 7 C -0.586806 8 H 0.171817 9 H 0.177963 10 H 0.189122 11 C -0.586800 12 H 0.171812 13 H 0.189121 14 H 0.177962 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.271730 3 C 0.183767 5 C 0.183763 7 C -0.047905 11 C -0.047905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1193 Z= -1.8827 Tot= 1.8865 N-N= 1.192029852360D+02 E-N=-2.008469019198D+02 KE=-1.853464268333D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188788 -1.071695 2 O -0.955785 -0.942299 3 O -0.945279 -0.965002 4 O -0.789968 -0.764359 5 O -0.708393 -0.711848 6 O -0.665592 -0.640237 7 O -0.540602 -0.532174 8 O -0.530914 -0.483037 9 O -0.530593 -0.519217 10 O -0.495251 -0.495284 11 O -0.485865 -0.499722 12 O -0.454558 -0.429917 13 O -0.432521 -0.432247 14 O -0.407361 -0.408010 15 O -0.356142 -0.372272 16 V 0.098743 -0.196824 17 V 0.110604 -0.195654 18 V 0.144375 -0.157221 19 V 0.150375 -0.176367 20 V 0.168913 -0.191572 21 V 0.197315 -0.234102 22 V 0.202685 -0.228371 23 V 0.215171 -0.217339 24 V 0.216795 -0.218685 25 V 0.216969 -0.213599 26 V 0.222942 -0.211827 27 V 0.239849 -0.186393 28 V 0.249931 -0.217294 29 V 0.255194 -0.229378 Total kinetic energy from orbitals=-1.853464268333D+01 Exact polarizability: 41.184 0.000 32.787 0.000 2.882 27.807 Approx polarizability: 26.307 0.000 22.359 0.000 2.891 20.366 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 --- -1.1224 -0.3101 -0.0727 -0.0039 1.2185 1.9470 Low frequencies --- 79.7025 90.2946 216.7603 Diagonal vibrational polarizability: 5.9695017 6.1383340 6.4817574 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 -- 79.7025 90.2946 216.7603 Red. masses -- 1.0362 1.0403 2.5509 Frc consts -- 0.0039 0.0050 0.0706 IR Inten -- 0.0011 0.0351 1.3232 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.10 0.02 2 1 -0.03 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.08 3 6 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.06 0.00 4 1 0.01 -0.01 -0.02 0.00 -0.03 -0.02 0.08 -0.02 -0.04 5 6 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.06 0.00 6 1 0.01 0.01 0.02 0.00 -0.03 -0.02 -0.08 -0.02 -0.04 7 6 0.00 0.01 0.03 0.02 0.01 0.02 0.23 0.09 -0.01 8 1 -0.33 -0.14 0.22 0.38 0.15 -0.15 0.26 0.02 0.07 9 1 0.10 -0.11 -0.35 -0.08 0.16 0.39 0.21 0.27 -0.18 10 1 0.23 0.28 0.22 -0.20 -0.23 -0.17 0.41 0.13 0.08 11 6 0.00 -0.01 -0.03 -0.02 0.01 0.02 -0.23 0.09 -0.01 12 1 -0.33 0.14 -0.22 -0.38 0.15 -0.15 -0.26 0.02 0.07 13 1 0.23 -0.28 -0.22 0.20 -0.23 -0.17 -0.41 0.13 0.08 14 1 0.10 0.11 0.35 0.08 0.16 0.39 -0.21 0.27 -0.18 4 5 6 A A A Frequencies -- 316.6988 435.2683 497.6359 Red. masses -- 2.3925 2.8961 2.9160 Frc consts -- 0.1414 0.3233 0.4255 IR Inten -- 2.0395 27.0262 14.4418 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.00 0.00 0.00 0.26 -0.06 0.10 0.00 0.00 2 1 0.20 0.00 0.00 0.00 0.21 -0.47 -0.22 0.00 0.00 3 6 -0.08 0.07 0.13 0.00 -0.04 0.16 0.13 -0.19 0.09 4 1 -0.18 0.22 0.28 0.06 -0.14 0.03 0.07 -0.20 0.09 5 6 -0.08 -0.07 -0.13 0.00 -0.04 0.16 0.13 0.19 -0.09 6 1 -0.18 -0.22 -0.28 -0.06 -0.14 0.03 0.07 0.20 -0.09 7 6 -0.02 0.07 0.10 0.08 -0.08 -0.07 -0.12 0.08 -0.01 8 1 0.15 -0.07 0.27 0.00 0.06 -0.25 -0.27 0.07 0.01 9 1 -0.07 0.24 0.14 0.11 -0.11 -0.18 -0.08 -0.21 0.16 10 1 -0.05 0.22 0.15 0.22 -0.29 -0.10 -0.38 0.19 -0.06 11 6 -0.02 -0.07 -0.10 -0.08 -0.08 -0.07 -0.12 -0.08 0.01 12 1 0.15 0.07 -0.27 0.00 0.06 -0.25 -0.27 -0.07 -0.01 13 1 -0.05 -0.22 -0.15 -0.22 -0.29 -0.10 -0.38 -0.19 0.06 14 1 -0.07 -0.24 -0.14 -0.11 -0.11 -0.18 -0.08 0.21 -0.16 7 8 9 A A A Frequencies -- 807.1258 863.3761 929.9702 Red. masses -- 3.0424 2.3797 1.1317 Frc consts -- 1.1677 1.0451 0.5766 IR Inten -- 8.8812 10.6229 8.7522 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.09 0.17 0.19 0.00 0.00 0.00 0.04 0.02 2 1 0.00 0.05 -0.15 0.42 0.00 0.00 0.00 0.02 -0.24 3 6 0.19 -0.12 -0.03 -0.06 -0.05 -0.15 0.00 0.00 -0.03 4 1 0.26 -0.14 -0.11 0.01 0.05 -0.08 -0.32 0.32 0.37 5 6 -0.19 -0.12 -0.03 -0.06 0.05 0.15 0.00 0.00 -0.03 6 1 -0.26 -0.14 -0.11 0.01 -0.05 0.08 0.32 0.32 0.37 7 6 -0.12 0.04 -0.05 -0.07 0.08 0.04 0.01 -0.05 -0.02 8 1 0.14 -0.05 0.06 -0.17 0.31 -0.25 0.19 -0.18 0.16 9 1 -0.19 0.45 -0.15 -0.04 0.14 -0.18 -0.03 0.13 0.02 10 1 0.09 0.05 0.04 0.21 -0.24 0.01 0.02 0.09 0.04 11 6 0.12 0.04 -0.05 -0.07 -0.08 -0.04 -0.01 -0.05 -0.02 12 1 -0.14 -0.05 0.06 -0.17 -0.31 0.25 -0.19 -0.18 0.16 13 1 -0.09 0.05 0.04 0.21 0.24 -0.01 -0.02 0.09 0.04 14 1 0.19 0.45 -0.15 -0.04 -0.14 0.18 0.03 0.13 0.02 10 11 12 A A A Frequencies -- 955.8920 992.9029 1034.7677 Red. masses -- 1.1293 1.3261 1.2822 Frc consts -- 0.6080 0.7703 0.8089 IR Inten -- 15.5749 19.1104 18.3169 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 -0.06 -0.08 -0.02 0.00 0.00 2 1 0.36 0.00 0.00 0.00 -0.05 0.02 0.53 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.04 0.04 -0.03 4 1 0.23 -0.31 -0.34 -0.23 0.01 0.14 -0.12 -0.08 -0.04 5 6 0.00 -0.02 0.00 0.00 0.01 0.00 -0.04 -0.04 0.03 6 1 0.23 0.31 0.34 0.23 0.01 0.14 -0.12 0.08 0.04 7 6 -0.04 0.01 -0.06 -0.07 0.01 0.06 0.07 0.06 -0.02 8 1 0.16 -0.14 0.15 -0.03 0.22 -0.20 -0.19 0.03 0.00 9 1 -0.09 0.23 0.00 -0.07 0.27 -0.24 0.12 -0.36 0.17 10 1 -0.04 0.18 0.03 0.32 -0.30 0.05 -0.28 0.15 -0.09 11 6 -0.04 -0.01 0.06 0.07 0.01 0.06 0.07 -0.06 0.02 12 1 0.16 0.14 -0.15 0.03 0.22 -0.20 -0.19 -0.03 0.00 13 1 -0.04 -0.18 -0.03 -0.32 -0.30 0.05 -0.28 -0.15 0.09 14 1 -0.09 -0.23 0.00 0.07 0.27 -0.24 0.12 0.36 -0.17 13 14 15 A A A Frequencies -- 1061.7239 1102.3616 1121.5238 Red. masses -- 1.4587 1.7693 2.5495 Frc consts -- 0.9688 1.2668 1.8894 IR Inten -- 51.2602 0.0431 10.5339 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 0.13 0.09 2 1 0.00 0.07 0.52 -0.06 0.00 0.00 0.00 0.16 0.64 3 6 -0.04 0.09 0.02 -0.01 0.08 0.14 0.10 0.02 -0.16 4 1 0.07 -0.19 -0.20 0.33 -0.20 -0.26 -0.16 -0.03 -0.01 5 6 0.04 0.09 0.02 -0.01 -0.08 -0.14 -0.10 0.02 -0.16 6 1 -0.07 -0.19 -0.20 0.33 0.20 0.26 0.16 -0.03 -0.01 7 6 -0.02 -0.10 -0.02 0.00 0.04 0.08 0.09 -0.06 0.09 8 1 0.28 -0.22 0.17 -0.18 0.25 -0.23 -0.08 0.10 -0.12 9 1 -0.09 0.28 -0.05 0.07 -0.12 -0.10 0.13 -0.26 -0.03 10 1 0.13 0.02 0.07 0.10 -0.24 -0.02 0.09 -0.25 -0.01 11 6 0.02 -0.10 -0.02 0.00 -0.04 -0.08 -0.09 -0.06 0.09 12 1 -0.28 -0.22 0.17 -0.18 -0.25 0.23 0.08 0.10 -0.12 13 1 -0.13 0.02 0.07 0.10 0.24 0.02 -0.09 -0.25 -0.01 14 1 0.09 0.28 -0.05 0.07 0.12 0.10 -0.13 -0.26 -0.03 16 17 18 A A A Frequencies -- 1163.6013 1209.7260 1233.4539 Red. masses -- 1.8901 1.4409 1.5269 Frc consts -- 1.5078 1.2424 1.3687 IR Inten -- 16.2970 3.8358 65.5800 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 -0.10 2 1 -0.69 0.00 0.00 0.49 0.00 0.00 0.00 0.07 0.67 3 6 -0.13 -0.04 -0.02 0.00 -0.08 0.05 0.04 -0.07 0.06 4 1 -0.05 -0.32 -0.24 -0.37 -0.38 0.07 -0.30 -0.14 0.21 5 6 -0.13 0.04 0.02 0.00 0.08 -0.05 -0.04 -0.07 0.06 6 1 -0.05 0.32 0.24 -0.37 0.38 -0.07 0.30 -0.14 0.21 7 6 0.07 -0.06 0.01 0.00 -0.07 0.07 0.01 0.05 -0.06 8 1 -0.01 -0.10 0.09 0.12 -0.01 0.00 -0.19 -0.02 0.03 9 1 0.06 -0.15 0.12 0.02 -0.02 -0.09 -0.05 0.06 0.17 10 1 -0.04 0.00 0.00 0.13 -0.17 0.05 -0.08 0.13 -0.04 11 6 0.07 0.06 -0.01 0.00 0.07 -0.07 -0.01 0.05 -0.06 12 1 -0.01 0.10 -0.09 0.12 0.01 0.00 0.19 -0.02 0.03 13 1 -0.04 0.00 0.00 0.13 0.17 -0.05 0.08 0.13 -0.04 14 1 0.06 0.15 -0.12 0.02 0.02 0.09 0.05 0.06 0.17 19 20 21 A A A Frequencies -- 1243.7841 1250.1410 1251.0718 Red. masses -- 1.0497 1.0568 1.0727 Frc consts -- 0.9568 0.9731 0.9892 IR Inten -- 42.8684 0.5706 27.1231 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 2 1 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 -0.14 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 4 1 0.02 0.02 -0.01 -0.01 -0.02 0.01 0.06 0.04 -0.05 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 6 1 0.02 -0.02 0.01 -0.01 0.02 -0.01 -0.06 0.04 -0.05 7 6 -0.04 -0.02 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.02 8 1 0.36 0.21 -0.26 -0.25 0.06 -0.10 -0.42 -0.10 0.11 9 1 0.06 -0.27 -0.04 -0.10 0.07 0.48 -0.11 0.22 0.37 10 1 0.08 0.36 0.19 0.36 0.10 0.17 0.21 -0.20 0.00 11 6 -0.04 0.02 -0.01 0.00 0.02 0.04 -0.03 -0.01 -0.02 12 1 0.36 -0.21 0.26 -0.25 -0.06 0.10 0.42 -0.10 0.11 13 1 0.08 -0.36 -0.19 0.36 -0.10 -0.17 -0.21 -0.20 0.00 14 1 0.06 0.27 0.04 -0.10 -0.07 -0.48 0.11 0.22 0.37 22 23 24 A A A Frequencies -- 1258.5795 1278.3422 1330.8505 Red. masses -- 1.0624 1.1592 1.4706 Frc consts -- 0.9915 1.1161 1.5346 IR Inten -- 42.4346 16.2978 54.7150 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.00 -0.02 0.09 -0.02 0.00 0.00 2 1 0.00 0.01 0.06 0.00 -0.04 -0.31 0.17 0.00 0.00 3 6 0.00 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.06 0.02 4 1 0.05 0.07 0.02 -0.43 -0.49 -0.08 0.18 0.14 -0.01 5 6 0.00 0.00 0.01 0.02 0.04 -0.01 -0.04 0.06 -0.02 6 1 -0.05 0.07 0.02 0.43 -0.49 -0.08 0.18 -0.14 0.01 7 6 0.02 0.03 0.02 0.01 0.02 -0.01 0.07 -0.09 0.03 8 1 -0.09 -0.20 0.26 -0.02 -0.03 0.04 -0.21 0.15 -0.22 9 1 0.03 0.12 -0.29 0.01 0.02 -0.04 -0.04 0.35 -0.11 10 1 -0.31 -0.34 -0.25 -0.08 0.00 -0.06 -0.30 0.26 0.00 11 6 -0.02 0.03 0.02 -0.01 0.02 -0.01 0.07 0.09 -0.03 12 1 0.09 -0.20 0.26 0.02 -0.03 0.04 -0.21 -0.15 0.22 13 1 0.31 -0.34 -0.25 0.08 0.00 -0.06 -0.30 -0.26 0.00 14 1 -0.03 0.12 -0.29 -0.01 0.02 -0.04 -0.04 -0.35 0.11 25 26 27 A A A Frequencies -- 1336.5111 1338.1653 1533.4158 Red. masses -- 1.4554 1.2296 7.2235 Frc consts -- 1.5318 1.2973 10.0073 IR Inten -- 3.8855 96.0637 14.8853 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.21 2 1 -0.29 0.00 0.00 0.00 0.00 0.04 0.00 -0.19 -0.44 3 6 0.07 0.11 -0.04 0.00 -0.01 0.00 0.40 0.22 0.10 4 1 -0.39 -0.31 0.01 -0.03 -0.02 0.00 0.03 -0.10 0.08 5 6 0.07 -0.11 0.04 0.00 -0.01 0.00 -0.40 0.22 0.10 6 1 -0.39 0.31 -0.01 0.03 -0.02 0.00 -0.03 -0.10 0.08 7 6 -0.01 0.00 0.01 -0.06 0.08 -0.03 0.07 -0.06 0.01 8 1 -0.14 0.15 -0.18 0.23 -0.18 0.25 0.11 -0.09 0.12 9 1 -0.05 0.24 -0.08 0.05 -0.37 0.13 0.04 -0.22 0.08 10 1 -0.15 0.16 0.02 0.33 -0.28 -0.01 -0.02 0.03 0.00 11 6 -0.01 0.00 -0.01 0.06 0.08 -0.03 -0.07 -0.06 0.01 12 1 -0.14 -0.15 0.18 -0.23 -0.18 0.25 -0.11 -0.09 0.12 13 1 -0.15 -0.16 -0.02 -0.33 -0.28 -0.01 0.02 0.03 0.00 14 1 -0.05 -0.24 0.08 -0.05 -0.37 0.13 -0.04 -0.22 0.08 28 29 30 A A A Frequencies -- 2686.6176 2690.0603 2699.0781 Red. masses -- 1.0810 1.0819 1.0873 Frc consts -- 4.5972 4.6128 4.6668 IR Inten -- 30.4160 40.9437 23.0953 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 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.10 -0.10 0.16 0.09 -0.09 0.14 -0.01 0.01 -0.02 5 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.10 0.10 -0.16 -0.09 -0.09 0.14 -0.01 -0.01 0.02 7 6 0.04 0.01 -0.04 -0.04 -0.01 0.04 -0.03 -0.04 -0.04 8 1 0.02 0.14 0.09 -0.02 -0.11 -0.07 -0.01 0.43 0.35 9 1 -0.33 -0.08 -0.08 0.36 0.09 0.08 0.42 0.09 0.05 10 1 -0.18 -0.20 0.48 0.17 0.19 -0.48 -0.05 -0.06 0.08 11 6 0.04 -0.01 0.04 0.04 -0.01 0.04 -0.03 0.04 0.04 12 1 0.02 -0.14 -0.09 0.02 -0.11 -0.07 -0.01 -0.42 -0.34 13 1 -0.18 0.20 -0.48 -0.17 0.19 -0.48 -0.05 0.06 -0.08 14 1 -0.33 0.08 0.08 -0.36 0.09 0.08 0.41 -0.09 -0.05 31 32 33 A A A Frequencies -- 2700.4845 2717.9944 2725.2070 Red. masses -- 1.0877 1.0685 1.0708 Frc consts -- 4.6733 4.6507 4.6854 IR Inten -- 89.9698 65.3653 60.9870 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.01 3 6 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.02 0.02 -0.04 4 1 0.00 0.00 0.00 0.31 -0.31 0.50 0.32 -0.32 0.51 5 6 0.00 0.00 0.00 -0.03 -0.02 0.03 0.02 0.02 -0.04 6 1 0.00 0.00 0.00 0.32 0.32 -0.51 -0.32 -0.32 0.50 7 6 -0.03 -0.04 -0.04 -0.01 -0.01 0.01 0.01 0.00 -0.01 8 1 -0.01 0.43 0.35 -0.01 -0.05 -0.04 0.01 0.05 0.03 9 1 0.39 0.08 0.05 0.14 0.03 0.03 -0.11 -0.03 -0.03 10 1 -0.07 -0.07 0.12 0.04 0.05 -0.12 -0.04 -0.05 0.11 11 6 0.03 -0.04 -0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.01 12 1 0.01 0.43 0.35 -0.01 0.05 0.03 -0.01 0.05 0.03 13 1 0.07 -0.07 0.12 0.04 -0.05 0.12 0.04 -0.05 0.11 14 1 -0.39 0.09 0.05 0.14 -0.03 -0.03 0.12 -0.03 -0.03 34 35 36 A A A Frequencies -- 2786.5432 2788.1055 2797.1612 Red. masses -- 1.0303 1.0304 1.0672 Frc consts -- 4.7137 4.7194 4.9198 IR Inten -- 19.6061 38.1695 66.9722 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 -0.07 0.01 2 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.99 -0.07 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.02 -0.02 0.03 0.01 -0.02 0.02 -0.03 0.03 -0.05 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.03 0.03 -0.05 7 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 8 1 0.01 0.31 0.26 -0.01 -0.31 -0.26 0.00 -0.01 -0.01 9 1 -0.39 -0.11 -0.06 0.39 0.11 0.06 0.02 0.00 0.00 10 1 0.14 0.13 -0.35 -0.14 -0.13 0.35 0.00 0.00 0.00 11 6 0.02 0.02 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 12 1 0.01 -0.31 -0.26 0.01 -0.31 -0.26 0.00 -0.01 -0.01 13 1 0.14 -0.13 0.35 0.14 -0.13 0.35 0.00 0.00 0.00 14 1 -0.39 0.11 0.06 -0.39 0.11 0.06 -0.02 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 243.23714 405.01823 535.75466 X 1.00000 0.00000 0.00000 Y 0.00000 0.99851 -0.05457 Z 0.00000 0.05457 0.99851 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35609 0.21385 0.16167 Rotational constants (GHZ): 7.41968 4.45595 3.36860 Zero-point vibrational energy 302206.0 (Joules/Mol) 72.22897 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.67 129.91 311.87 455.66 626.25 (Kelvin) 715.99 1161.27 1242.20 1338.02 1375.31 1428.56 1488.80 1527.58 1586.05 1613.62 1674.16 1740.52 1774.66 1789.53 1798.67 1800.01 1810.81 1839.25 1914.79 1922.94 1925.32 2206.24 3865.44 3870.39 3883.37 3885.39 3910.58 3920.96 4009.21 4011.46 4024.49 Zero-point correction= 0.115104 (Hartree/Particle) Thermal correction to Energy= 0.121429 Thermal correction to Enthalpy= 0.122373 Thermal correction to Gibbs Free Energy= 0.085370 Sum of electronic and zero-point Energies= 0.139706 Sum of electronic and thermal Energies= 0.146031 Sum of electronic and thermal Enthalpies= 0.146975 Sum of electronic and thermal Free Energies= 0.109972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.198 21.581 77.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.471 Vibrational 74.420 15.619 13.708 Vibration 1 0.600 1.963 3.898 Vibration 2 0.602 1.956 3.654 Vibration 3 0.646 1.816 1.986 Vibration 4 0.704 1.642 1.327 Vibration 5 0.796 1.393 0.842 Vibration 6 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.540074D-39 -39.267547 -90.416868 Total V=0 0.474888D+14 13.676591 31.491516 Vib (Bot) 0.278840D-51 -51.554645 -118.708958 Vib (Bot) 1 0.258402D+01 0.412296 0.949347 Vib (Bot) 2 0.227693D+01 0.357350 0.822829 Vib (Bot) 3 0.913777D+00 -0.039160 -0.090168 Vib (Bot) 4 0.594735D+00 -0.225676 -0.519639 Vib (Bot) 5 0.398652D+00 -0.399407 -0.919668 Vib (Bot) 6 0.330960D+00 -0.480224 -1.105757 Vib (V=0) 0.245185D+02 1.389493 3.199426 Vib (V=0) 1 0.313195D+01 0.495815 1.141657 Vib (V=0) 2 0.283118D+01 0.451968 1.040695 Vib (V=0) 3 0.154163D+01 0.187980 0.432839 Vib (V=0) 4 0.127699D+01 0.106187 0.244504 Vib (V=0) 5 0.113947D+01 0.056703 0.130564 Vib (V=0) 6 0.109961D+01 0.041239 0.094957 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.822397D+05 4.915082 11.317394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000854 -0.000011805 -0.000002152 2 1 -0.000005717 0.000011127 0.000000253 3 6 0.000004148 0.000000718 -0.000000438 4 1 -0.000006113 0.000003273 -0.000002583 5 6 0.000021697 -0.000012411 -0.000002462 6 1 -0.000011909 0.000007543 0.000001751 7 6 0.000001843 -0.000000299 -0.000001746 8 1 -0.000003451 0.000000278 0.000000481 9 1 0.000000529 -0.000001561 0.000003237 10 1 -0.000000455 0.000002107 0.000000530 11 6 0.000003458 0.000003606 -0.000000065 12 1 -0.000001174 -0.000001200 0.000000587 13 1 -0.000000526 -0.000000523 0.000002378 14 1 -0.000001478 -0.000000853 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021697 RMS 0.000005522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013039 RMS 0.000003104 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 --- 0.00029 0.00038 0.01962 0.02306 0.02402 Eigenvalues --- 0.02891 0.03497 0.03563 0.03595 0.03612 Eigenvalues --- 0.03728 0.06948 0.07609 0.08974 0.10750 Eigenvalues --- 0.10918 0.11477 0.11970 0.12387 0.12580 Eigenvalues --- 0.12821 0.17307 0.24758 0.25900 0.26012 Eigenvalues --- 0.26056 0.26078 0.26108 0.26213 0.26614 Eigenvalues --- 0.27784 0.28501 0.29267 0.37072 0.43544 Eigenvalues --- 0.46232 Angle between quadratic step and forces= 62.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92740 -0.00001 0.00000 -0.00005 -0.00005 1.92735 R2 2.83085 0.00000 0.00000 0.00001 0.00001 2.83086 R3 2.83085 0.00000 0.00000 0.00000 0.00000 2.83086 R4 2.08007 -0.00001 0.00000 -0.00002 -0.00002 2.08004 R5 2.89599 0.00000 0.00000 -0.00001 -0.00001 2.89598 R6 2.84483 0.00000 0.00000 0.00000 0.00000 2.84484 R7 2.08010 -0.00001 0.00000 -0.00006 -0.00006 2.08004 R8 2.84482 0.00000 0.00000 0.00002 0.00002 2.84484 R9 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R10 2.07320 0.00000 0.00000 -0.00001 -0.00001 2.07319 R11 2.07963 0.00000 0.00000 0.00000 0.00000 2.07964 R12 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R13 2.07964 0.00000 0.00000 0.00000 0.00000 2.07964 R14 2.07318 0.00000 0.00000 0.00001 0.00001 2.07319 A1 2.01390 0.00000 0.00000 0.00001 0.00001 2.01391 A2 2.01389 0.00000 0.00000 0.00002 0.00002 2.01391 A3 2.07992 0.00000 0.00000 0.00001 0.00001 2.07993 A4 2.03710 0.00000 0.00000 0.00001 0.00001 2.03711 A5 2.04861 0.00000 0.00000 -0.00001 -0.00001 2.04861 A6 1.96385 0.00000 0.00000 -0.00003 -0.00003 1.96382 A7 2.13168 0.00000 0.00000 0.00004 0.00004 2.13172 A8 2.07985 0.00001 0.00000 0.00008 0.00008 2.07993 A9 2.03717 -0.00001 0.00000 -0.00006 -0.00006 2.03711 A10 2.04855 0.00000 0.00000 0.00006 0.00006 2.04861 A11 2.13176 0.00000 0.00000 -0.00004 -0.00004 2.13172 A12 1.96384 0.00000 0.00000 -0.00002 -0.00002 1.96382 A13 1.93662 0.00000 0.00000 0.00003 0.00003 1.93665 A14 1.93983 0.00000 0.00000 -0.00003 -0.00003 1.93981 A15 1.94934 0.00000 0.00000 0.00001 0.00001 1.94934 A16 1.89230 0.00000 0.00000 0.00003 0.00003 1.89233 A17 1.87981 0.00000 0.00000 -0.00004 -0.00004 1.87977 A18 1.86288 0.00000 0.00000 0.00001 0.00001 1.86289 A19 1.93664 0.00000 0.00000 0.00002 0.00002 1.93665 A20 1.94933 0.00000 0.00000 0.00001 0.00001 1.94934 A21 1.93982 0.00000 0.00000 -0.00001 -0.00001 1.93981 A22 1.87976 0.00000 0.00000 0.00001 0.00001 1.87977 A23 1.89233 0.00000 0.00000 0.00001 0.00001 1.89233 A24 1.86292 0.00000 0.00000 -0.00003 -0.00003 1.86289 D1 0.00198 0.00000 0.00000 0.00003 0.00003 0.00201 D2 -2.45085 0.00000 0.00000 0.00006 0.00006 -2.45079 D3 -0.00205 0.00000 0.00000 0.00004 0.00004 -0.00201 D4 2.45077 0.00000 0.00000 0.00002 0.00002 2.45079 D5 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D6 -2.55825 0.00000 0.00000 -0.00005 -0.00005 -2.55830 D7 2.55836 0.00000 0.00000 -0.00006 -0.00006 2.55830 D8 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D9 -2.50854 0.00000 0.00000 -0.00004 -0.00004 -2.50858 D10 -0.41092 0.00000 0.00000 -0.00001 -0.00001 -0.41093 D11 1.66751 0.00000 0.00000 -0.00005 -0.00005 1.66746 D12 1.27754 0.00000 0.00000 -0.00002 -0.00002 1.27752 D13 -2.90803 0.00000 0.00000 0.00001 0.00001 -2.90802 D14 -0.82960 0.00000 0.00000 -0.00003 -0.00003 -0.82963 D15 -1.30609 0.00000 0.00000 -0.00003 -0.00003 -1.30611 D16 0.79153 0.00000 0.00000 0.00001 0.00001 0.79153 D17 2.86996 0.00000 0.00000 -0.00004 -0.00004 2.86992 D18 2.50853 0.00000 0.00000 0.00005 0.00005 2.50858 D19 -1.66754 0.00000 0.00000 0.00008 0.00008 -1.66746 D20 0.41085 0.00000 0.00000 0.00008 0.00008 0.41093 D21 1.30603 0.00000 0.00000 0.00008 0.00008 1.30611 D22 -2.87005 0.00000 0.00000 0.00012 0.00012 -2.86992 D23 -0.79165 0.00000 0.00000 0.00011 0.00011 -0.79153 D24 -1.27758 0.00000 0.00000 0.00007 0.00007 -1.27752 D25 0.82953 0.00000 0.00000 0.00010 0.00010 0.82963 D26 2.90792 0.00000 0.00000 0.00010 0.00010 2.90802 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.093321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0199 -DE/DX = 0.0 ! ! R2 R(1,3) 1.498 -DE/DX = 0.0 ! ! R3 R(1,5) 1.498 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1007 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5325 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5054 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1007 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5054 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1005 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1005 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3881 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.3874 -DE/DX = 0.0 ! ! A3 A(1,3,4) 119.1708 -DE/DX = 0.0 ! ! A4 A(1,3,11) 116.7172 -DE/DX = 0.0 ! ! A5 A(4,3,5) 117.3768 -DE/DX = 0.0 ! ! A6 A(4,3,11) 112.5203 -DE/DX = 0.0 ! ! A7 A(5,3,11) 122.1362 -DE/DX = 0.0 ! ! A8 A(1,5,6) 119.1667 -DE/DX = 0.0 ! ! A9 A(1,5,7) 116.7213 -DE/DX = 0.0 ! ! A10 A(3,5,6) 117.3732 -DE/DX = 0.0 ! ! A11 A(3,5,7) 122.1408 -DE/DX = 0.0 ! ! A12 A(6,5,7) 112.5198 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.9603 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.1443 -DE/DX = 0.0 ! ! A15 A(5,7,10) 111.6888 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.4211 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.7054 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.7354 -DE/DX = 0.0 ! ! A19 A(3,11,12) 110.961 -DE/DX = 0.0 ! ! A20 A(3,11,13) 111.6884 -DE/DX = 0.0 ! ! A21 A(3,11,14) 111.1434 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.7024 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.4223 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.7377 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1135 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) -140.4235 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -0.1173 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 140.4187 -DE/DX = 0.0 ! ! D5 D(4,3,5,6) 0.0035 -DE/DX = 0.0 ! ! D6 D(4,3,5,7) -146.5769 -DE/DX = 0.0 ! ! D7 D(11,3,5,6) 146.5833 -DE/DX = 0.0 ! ! D8 D(11,3,5,7) 0.003 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) -143.7285 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) -23.544 -DE/DX = 0.0 ! ! D11 D(1,3,11,14) 95.5414 -DE/DX = 0.0 ! ! D12 D(4,3,11,12) 73.1975 -DE/DX = 0.0 ! ! D13 D(4,3,11,13) -166.618 -DE/DX = 0.0 ! ! D14 D(4,3,11,14) -47.5325 -DE/DX = 0.0 ! ! D15 D(5,3,11,12) -74.8333 -DE/DX = 0.0 ! ! D16 D(5,3,11,13) 45.3512 -DE/DX = 0.0 ! ! D17 D(5,3,11,14) 164.4367 -DE/DX = 0.0 ! ! D18 D(1,5,7,8) 143.7283 -DE/DX = 0.0 ! ! D19 D(1,5,7,9) -95.5432 -DE/DX = 0.0 ! ! D20 D(1,5,7,10) 23.5402 -DE/DX = 0.0 ! ! D21 D(3,5,7,8) 74.83 -DE/DX = 0.0 ! ! D22 D(3,5,7,9) -164.4415 -DE/DX = 0.0 ! ! D23 D(3,5,7,10) -45.3581 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) -73.2002 -DE/DX = 0.0 ! ! D25 D(6,5,7,9) 47.5283 -DE/DX = 0.0 ! ! D26 D(6,5,7,10) 166.6117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C4H9N1|JH6215|15-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|N,-3.8405175974,0.5114449828,-0.0539394427|H,-3. 4173777482,-0.4165487847,-0.0467793645|C,-3.1574620335,1.5353938335,0. 7998899052|H,-2.2623810271,1.2464297965,1.3716627281|C,-3.0343856287,1 .5797161307,-0.7270076398|H,-2.057977895,1.3199581816,-1.1638035078|C, -3.7936250144,2.5750692488,-1.563129735|H,-3.3517098249,3.5749640908,- 1.4802085655|H,-3.7956859851,2.2835753285,-2.6207850105|H,-4.846838184 5,2.6478161024,-1.2524219655|C,-4.0454286046,2.484434355,1.5595803752| H,-3.6006201101,3.4853968001,1.606232615|H,-5.0356078325,2.5798714527, 1.0889059266|H,-4.2154680741,2.1324867512,2.5846693811||Version=EM64W- 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:24:08 2017.