Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 21136. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Rea ctant\aoz15_extension_reactant_from_IRC.chk 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 C -1.48989 -0.95088 0.21857 H -1.50475 -1.77647 -0.50258 H -2.52367 -0.72589 0.50964 H -0.97622 -1.30644 1.12443 C -0.81517 0.26184 -0.36461 H -1.41686 0.74096 -1.15204 N -0.03632 1.12141 0.58321 C 0.70938 0.37023 -0.47706 H -0.11969 2.12644 0.43093 H 1.11533 0.91999 -1.33961 C 1.62391 -0.73069 -0.00932 H 1.41479 -1.01409 1.03467 H 1.50382 -1.62939 -0.62785 H 2.67575 -0.42012 -0.05081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 estimate D2E/DX2 ! ! R2 R(1,3) 1.0973 estimate D2E/DX2 ! ! R3 R(1,4) 1.1004 estimate D2E/DX2 ! ! R4 R(1,5) 1.5053 estimate D2E/DX2 ! ! R5 R(5,6) 1.1007 estimate D2E/DX2 ! ! R6 R(5,7) 1.4979 estimate D2E/DX2 ! ! R7 R(5,8) 1.5325 estimate D2E/DX2 ! ! R8 R(7,8) 1.4982 estimate D2E/DX2 ! ! R9 R(7,9) 1.0199 estimate D2E/DX2 ! ! R10 R(8,10) 1.1005 estimate D2E/DX2 ! ! R11 R(8,11) 1.5057 estimate D2E/DX2 ! ! R12 R(11,12) 1.1018 estimate D2E/DX2 ! ! R13 R(11,13) 1.0976 estimate D2E/DX2 ! ! R14 R(11,14) 1.0975 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.4292 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.7285 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.9729 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.7186 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0916 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.7152 estimate D2E/DX2 ! ! A7 A(1,5,6) 112.5065 estimate D2E/DX2 ! ! A8 A(1,5,7) 116.7574 estimate D2E/DX2 ! ! A9 A(1,5,8) 122.0929 estimate D2E/DX2 ! ! A10 A(6,5,7) 119.149 estimate D2E/DX2 ! ! A11 A(6,5,8) 117.4192 estimate D2E/DX2 ! ! A12 A(5,7,9) 115.3715 estimate D2E/DX2 ! ! A13 A(8,7,9) 115.4106 estimate D2E/DX2 ! ! A14 A(5,8,10) 117.3755 estimate D2E/DX2 ! ! A15 A(5,8,11) 121.9855 estimate D2E/DX2 ! ! A16 A(7,8,10) 119.1984 estimate D2E/DX2 ! ! A17 A(7,8,11) 116.6843 estimate D2E/DX2 ! ! A18 A(10,8,11) 112.6246 estimate D2E/DX2 ! ! A19 A(8,11,12) 111.5389 estimate D2E/DX2 ! ! A20 A(8,11,13) 110.9264 estimate D2E/DX2 ! ! A21 A(8,11,14) 111.3125 estimate D2E/DX2 ! ! A22 A(12,11,13) 107.614 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.8881 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.376 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 70.5534 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -146.3755 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -77.4651 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -50.1584 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 92.9127 estimate D2E/DX2 ! ! D6 D(3,1,5,8) 161.8231 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -169.2027 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -26.1316 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 42.7788 estimate D2E/DX2 ! ! D10 D(1,5,7,9) -140.4561 estimate D2E/DX2 ! ! D11 D(6,5,7,9) 0.083 estimate D2E/DX2 ! ! D12 D(1,5,8,10) 146.4741 estimate D2E/DX2 ! ! D13 D(1,5,8,11) -0.0508 estimate D2E/DX2 ! ! D14 D(6,5,8,10) -0.0744 estimate D2E/DX2 ! ! D15 D(6,5,8,11) -146.5994 estimate D2E/DX2 ! ! D16 D(9,7,8,10) -0.1024 estimate D2E/DX2 ! ! D17 D(9,7,8,11) 140.6207 estimate D2E/DX2 ! ! D18 D(5,8,11,12) -53.3452 estimate D2E/DX2 ! ! D19 D(5,8,11,13) 66.6033 estimate D2E/DX2 ! ! D20 D(5,8,11,14) -172.6347 estimate D2E/DX2 ! ! D21 D(7,8,11,12) 15.4804 estimate D2E/DX2 ! ! D22 D(7,8,11,13) 135.4289 estimate D2E/DX2 ! ! D23 D(7,8,11,14) -103.809 estimate D2E/DX2 ! ! D24 D(10,8,11,12) 158.7035 estimate D2E/DX2 ! ! D25 D(10,8,11,13) -81.348 estimate D2E/DX2 ! ! D26 D(10,8,11,14) 39.414 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 6 0 -1.489891 -0.950882 0.218567 2 1 0 -1.504749 -1.776470 -0.502576 3 1 0 -2.523666 -0.725894 0.509638 4 1 0 -0.976216 -1.306442 1.124433 5 6 0 -0.815167 0.261840 -0.364605 6 1 0 -1.416855 0.740961 -1.152035 7 7 0 -0.036320 1.121410 0.583209 8 6 0 0.709378 0.370230 -0.477059 9 1 0 -0.119691 2.126439 0.430928 10 1 0 1.115333 0.919990 -1.339609 11 6 0 1.623909 -0.730691 -0.009322 12 1 0 1.414792 -1.014091 1.034671 13 1 0 1.503824 -1.629388 -0.627852 14 1 0 2.675754 -0.420123 -0.050814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096295 0.000000 3 H 1.097284 1.779460 0.000000 4 H 1.100399 1.774100 1.763409 0.000000 5 C 1.505336 2.156216 2.158446 2.168566 0.000000 6 H 2.178581 2.601342 2.477469 3.093271 1.100741 7 N 2.557387 3.425335 3.099167 2.659096 1.497937 8 C 2.658198 3.084044 3.553538 2.866572 1.532525 9 H 3.375270 4.245293 3.731098 3.605448 2.143196 10 H 3.565847 3.851798 4.401246 3.924676 2.260669 11 C 3.129883 3.335484 4.179919 2.894398 2.657148 12 H 3.017815 3.386454 3.983738 2.410487 2.925524 13 H 3.184199 3.014770 4.281455 3.053751 3.003958 14 H 4.207953 4.418186 5.238470 3.937468 3.570724 6 7 8 9 10 6 H 0.000000 7 N 2.249820 0.000000 8 C 2.261394 1.498167 0.000000 9 H 2.471428 1.019913 2.143844 0.000000 10 H 2.545430 2.250356 1.100467 2.472975 0.000000 11 C 3.566202 2.556899 1.505713 3.375967 2.180152 12 H 3.984986 2.621051 2.167783 3.547122 3.076938 13 H 3.797853 3.377218 2.156932 4.226470 2.675229 14 H 4.394343 3.183340 2.161707 3.812029 2.427305 11 12 13 14 11 C 0.000000 12 H 1.101802 0.000000 13 H 1.097568 1.774965 0.000000 14 H 1.097521 1.766664 1.780088 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565039 -0.805584 -0.106950 2 1 0 1.585389 -1.623622 0.622614 3 1 0 2.598863 -0.509466 -0.325018 4 1 0 1.145118 -1.202264 -1.043534 5 6 0 0.765835 0.359643 0.412237 6 1 0 1.273247 0.885103 1.235678 7 7 0 -0.000431 1.155895 -0.599017 8 6 0 -0.766690 0.360084 0.412931 9 1 0 0.000606 2.165217 -0.452413 10 1 0 -1.272181 0.884842 1.237634 11 6 0 -1.564844 -0.805881 -0.107306 12 1 0 -1.260708 -1.080053 -1.130193 13 1 0 -1.427176 -1.689987 0.528351 14 1 0 -2.636172 -0.570611 -0.145475 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4091782 4.4644775 3.3710512 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.957494298630 -1.522333515722 -0.202106646648 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 H2 Shell 2 S 6 bf 5 - 5 2.995950933053 -3.068200440255 1.176569951611 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 H3 Shell 3 S 6 bf 6 - 6 4.911139587853 -0.962751073161 -0.614194448770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 7 - 7 2.163959346171 -2.271949467045 -1.971994365786 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 8 - 11 1.447217803942 0.679626875576 0.779014851765 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 12 - 12 2.406088959119 1.672602869581 2.335092950325 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 N7 Shell 7 SP 6 bf 13 - 16 -0.000815277795 2.184325137372 -1.131977258529 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 C8 Shell 8 SP 6 bf 17 - 20 -1.448833627368 0.680460575508 0.780327015316 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 H9 Shell 9 S 6 bf 21 - 21 0.001145597297 4.091666221416 -0.854936122642 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 -2.404074283654 1.672109913303 2.338789876746 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 -2.957127430934 -1.522893759830 -0.202778965948 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 -2.382393523403 -2.041003669573 -2.135755288098 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 -2.696972188765 -3.193612115454 0.998438902865 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 -4.981643748728 -1.078299253596 -0.274908173455 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 119.2088747509 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) = 0.246338953223E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0013 ********************************************************************** 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 -- -1.18875 -0.95555 -0.94486 -0.78979 -0.70837 Alpha occ. eigenvalues -- -0.66548 -0.54098 -0.53076 -0.53025 -0.49567 Alpha occ. eigenvalues -- -0.48497 -0.45467 -0.43240 -0.40731 -0.35621 Alpha virt. eigenvalues -- 0.09873 0.11064 0.14438 0.15042 0.16892 Alpha virt. eigenvalues -- 0.19728 0.20259 0.21514 0.21687 0.21723 Alpha virt. eigenvalues -- 0.22274 0.23982 0.25008 0.25484 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18875 -0.95555 -0.94486 -0.78979 -0.70837 1 1 C 1S 0.12830 0.45624 -0.46513 0.22186 0.20681 2 1PX -0.05733 -0.02548 -0.00543 0.09518 0.09685 3 1PY 0.05935 0.00730 -0.04737 -0.10701 -0.23930 4 1PZ 0.00947 0.02395 -0.02655 -0.08586 -0.10072 5 2 H 1S 0.04346 0.21502 -0.20201 0.11668 0.16367 6 3 H 1S 0.04285 0.19452 -0.21834 0.14503 0.12430 7 4 H 1S 0.06055 0.20420 -0.18110 0.14606 0.16793 8 5 C 1S 0.40906 0.17932 -0.27422 -0.32380 -0.37756 9 1PX -0.16367 0.09350 -0.17346 0.14201 -0.17627 10 1PY 0.08385 -0.21121 0.07673 -0.01916 -0.12709 11 1PZ -0.09629 0.01980 0.03255 -0.17058 -0.05770 12 6 H 1S 0.13214 0.06748 -0.13511 -0.19004 -0.29157 13 7 N 1S 0.61484 -0.35718 -0.00974 0.40451 0.00002 14 1PX 0.00015 0.00266 -0.11399 -0.00013 -0.25188 15 1PY -0.06550 -0.15240 -0.00466 0.28415 0.00019 16 1PZ 0.23378 -0.05525 -0.00149 -0.14455 0.00048 17 8 C 1S 0.40887 0.16477 0.28408 -0.32312 0.37758 18 1PX 0.16376 -0.08417 -0.17727 -0.14249 -0.17582 19 1PY 0.08366 -0.20668 -0.08820 -0.01936 0.12789 20 1PZ -0.09640 0.02135 -0.03140 -0.17068 0.05804 21 9 H 1S 0.21444 -0.20143 -0.00582 0.29546 -0.00003 22 10 H 1S 0.13206 0.06040 0.13854 -0.18993 0.29174 23 11 C 1S 0.12817 0.43063 0.48847 0.22279 -0.20740 24 1PX 0.05735 0.02590 -0.00338 -0.09486 0.09597 25 1PY 0.05937 0.00484 0.04754 -0.10682 0.23925 26 1PZ 0.00950 0.02293 0.02755 -0.08563 0.10027 27 12 H 1S 0.05997 0.18996 0.19480 0.14834 -0.16354 28 13 H 1S 0.04533 0.20542 0.20865 0.11737 -0.16871 29 14 H 1S 0.04123 0.18417 0.22929 0.14250 -0.12408 6 7 8 9 10 O O O O O Eigenvalues -- -0.66548 -0.54098 -0.53076 -0.53025 -0.49567 1 1 C 1S 0.02110 -0.00856 -0.01294 0.01014 -0.03231 2 1PX 0.14279 -0.30334 -0.20708 -0.04507 0.49448 3 1PY 0.01177 -0.30439 0.35850 0.15620 0.12255 4 1PZ 0.14188 0.20548 0.16352 -0.39670 -0.07926 5 2 H 1S 0.06730 0.24868 -0.12365 -0.25993 -0.11397 6 3 H 1S 0.08045 -0.28726 -0.09961 0.06130 0.36207 7 4 H 1S -0.10460 0.03268 -0.13688 0.20215 -0.12285 8 5 C 1S 0.07278 -0.00199 0.07851 0.01427 -0.06837 9 1PX 0.23356 -0.19746 0.26565 -0.06120 0.01823 10 1PY 0.11382 -0.18829 -0.32380 0.08146 0.17333 11 1PZ 0.34072 0.14439 -0.12941 -0.29093 0.12438 12 6 H 1S 0.30247 -0.05739 -0.04578 -0.14281 0.10559 13 7 N 1S -0.06151 -0.00107 0.13428 -0.00199 -0.00814 14 1PX 0.00055 -0.01544 -0.00142 0.39326 -0.06037 15 1PY 0.47186 0.21772 0.08305 0.01304 0.01154 16 1PZ -0.01641 -0.05870 -0.28200 -0.00208 0.00085 17 8 C 1S 0.07337 0.00093 0.07960 -0.01263 0.07317 18 1PX -0.23366 0.20165 -0.26574 -0.04545 0.00465 19 1PY 0.11401 -0.18356 -0.32270 -0.10001 -0.16355 20 1PZ 0.34146 0.11959 -0.13074 0.30293 -0.11452 21 9 H 1S 0.29163 0.15971 0.10218 0.00933 0.00674 22 10 H 1S 0.30336 -0.06918 -0.04579 0.13833 -0.08907 23 11 C 1S 0.02198 -0.00804 -0.01311 -0.01135 0.03207 24 1PX -0.14384 0.31831 0.20897 -0.01280 0.51882 25 1PY 0.01127 -0.29396 0.35870 -0.17654 -0.11033 26 1PZ 0.14141 0.17344 0.16079 0.40252 0.01832 27 12 H 1S -0.10017 -0.00272 -0.13043 -0.22712 0.11774 28 13 H 1S 0.04658 0.26323 -0.12837 0.25309 0.13369 29 14 H 1S 0.09858 -0.26794 -0.10148 -0.03371 -0.37522 11 12 13 14 15 O O O O O Eigenvalues -- -0.48497 -0.45467 -0.43240 -0.40731 -0.35621 1 1 C 1S 0.00223 0.04768 -0.00574 -0.01556 0.04765 2 1PX 0.28612 -0.02121 0.11089 -0.17634 -0.11840 3 1PY -0.03099 0.41099 -0.06289 -0.16445 0.05239 4 1PZ 0.42677 0.14794 0.31088 0.04626 0.08907 5 2 H 1S 0.23473 -0.13783 0.20409 0.12232 0.04667 6 3 H 1S 0.12947 0.07179 0.01613 -0.19312 -0.07739 7 4 H 1S -0.34519 -0.17029 -0.21532 0.07190 -0.02591 8 5 C 1S -0.04509 -0.02007 -0.00332 -0.05321 -0.00693 9 1PX -0.05407 0.07545 -0.07839 0.39058 0.15920 10 1PY 0.00399 -0.38213 0.10100 0.26670 0.11870 11 1PZ -0.09525 -0.13421 -0.30423 -0.07954 -0.27307 12 6 H 1S -0.10345 -0.22290 -0.18585 0.20213 -0.10100 13 7 N 1S 0.11768 0.00039 0.00108 0.19280 -0.32527 14 1PX 0.00720 -0.25522 0.54101 -0.00464 0.00140 15 1PY -0.21637 -0.00093 -0.00297 -0.32614 0.21535 16 1PZ 0.02042 0.00025 -0.00352 -0.13136 0.71235 17 8 C 1S -0.03525 0.01962 0.00301 -0.05346 -0.00680 18 1PX 0.05152 0.07543 -0.08776 -0.38913 -0.15991 19 1PY -0.02328 0.38403 -0.09395 0.26887 0.11978 20 1PZ -0.09694 0.13403 0.30494 -0.08290 -0.27196 21 9 H 1S -0.13930 -0.00088 -0.00175 -0.23907 0.14669 22 10 H 1S -0.10829 0.22294 0.19330 0.19876 -0.10007 23 11 C 1S 0.00670 -0.04744 0.00614 -0.01639 0.04819 24 1PX -0.21699 -0.02240 0.11803 0.17096 0.11676 25 1PY -0.04996 -0.41096 0.06146 -0.16562 0.05368 26 1PZ 0.43724 -0.14928 -0.32287 0.05761 0.08563 27 12 H 1S -0.33594 0.14721 0.24108 0.02985 -0.03825 28 13 H 1S 0.20048 0.16267 -0.17603 0.15337 0.05046 29 14 H 1S 0.13896 -0.07137 -0.06810 -0.18106 -0.06844 16 17 18 19 20 V V V V V Eigenvalues -- 0.09873 0.11064 0.14438 0.15042 0.16892 1 1 C 1S -0.01610 0.03089 -0.06527 0.16388 -0.15091 2 1PX 0.00728 -0.02202 0.13756 -0.22564 0.20575 3 1PY -0.02919 0.02433 -0.15447 0.35047 -0.32744 4 1PZ -0.00284 0.02373 -0.05120 0.15890 -0.15967 5 2 H 1S -0.07845 -0.08980 -0.05748 0.04552 -0.02330 6 3 H 1S 0.09037 0.00784 -0.09350 0.02853 -0.00899 7 4 H 1S 0.00520 0.04621 0.02801 0.07484 -0.09285 8 5 C 1S 0.09353 -0.19321 -0.21343 -0.14468 0.41101 9 1PX -0.37029 0.10609 0.50056 -0.16588 0.00265 10 1PY -0.34177 -0.24908 -0.25344 0.36359 -0.21752 11 1PZ 0.34536 0.33281 0.08931 0.18900 -0.20751 12 6 H 1S 0.00208 -0.00952 -0.00743 -0.15908 -0.07922 13 7 N 1S -0.00006 0.36478 -0.00003 0.02586 -0.00019 14 1PX 0.45152 0.00080 0.37594 0.00087 -0.24091 15 1PY -0.00023 -0.09461 -0.00065 0.07719 -0.00010 16 1PZ -0.00127 0.53945 0.00032 -0.11248 0.00048 17 8 C 1S -0.09263 -0.19406 0.21371 -0.14468 -0.40957 18 1PX -0.37057 -0.10691 0.49986 0.17056 0.00171 19 1PY 0.34329 -0.24892 0.25041 0.36541 0.21610 20 1PZ -0.34511 0.33195 -0.09122 0.18931 0.20730 21 9 H 1S -0.00016 -0.31450 0.00062 -0.15080 0.00054 22 10 H 1S -0.00272 -0.00861 0.00946 -0.15806 0.07867 23 11 C 1S 0.01631 0.03098 0.06384 0.16480 0.15035 24 1PX 0.00692 0.02224 0.13579 0.22391 0.19996 25 1PY 0.02973 0.02539 0.15243 0.35484 0.32830 26 1PZ 0.00095 0.02098 0.05075 0.16021 0.15993 27 12 H 1S -0.02464 0.05401 -0.02350 0.07338 0.09266 28 13 H 1S 0.08729 -0.08307 0.04364 0.05226 0.03400 29 14 H 1S -0.07980 -0.00712 0.10185 0.02467 -0.00200 21 22 23 24 25 V V V V V Eigenvalues -- 0.19728 0.20259 0.21514 0.21687 0.21723 1 1 C 1S 0.03495 0.00265 -0.01881 0.00345 -0.04057 2 1PX -0.20012 -0.09828 0.12549 -0.37707 -0.10718 3 1PY 0.06021 -0.04121 0.26991 -0.32030 0.04139 4 1PZ -0.00100 -0.10957 -0.34843 0.07361 -0.34258 5 2 H 1S 0.01515 0.04698 0.44497 -0.28415 0.29361 6 3 H 1S 0.16275 0.08737 -0.25471 0.46488 0.05594 7 4 H 1S -0.12340 -0.19199 -0.14156 -0.20147 -0.30198 8 5 C 1S -0.31765 -0.23706 -0.03131 0.05668 0.10000 9 1PX -0.20434 -0.11836 -0.01048 0.11074 0.02617 10 1PY -0.07948 -0.20720 -0.04078 0.08112 -0.00740 11 1PZ -0.15094 -0.29400 0.04201 0.00661 0.05441 12 6 H 1S 0.44755 0.50930 0.01812 -0.11051 -0.09708 13 7 N 1S -0.03634 -0.00049 0.03541 0.03117 0.04852 14 1PX -0.00195 0.01755 0.00239 -0.02624 0.01326 15 1PY -0.09103 -0.00415 0.02147 0.08077 0.12126 16 1PZ 0.05379 0.00401 0.04553 -0.00921 -0.01048 17 8 C 1S -0.33306 0.21177 -0.04696 0.06918 0.09801 18 1PX 0.20570 -0.10170 0.03930 0.01967 -0.12043 19 1PY -0.08795 0.19713 -0.06619 -0.03459 0.07930 20 1PZ -0.16426 0.28579 0.00198 0.05129 0.04903 21 9 H 1S 0.11753 0.00423 -0.05070 -0.10558 -0.15964 22 10 H 1S 0.47235 -0.47497 0.07604 -0.04951 -0.16490 23 11 C 1S 0.03672 0.00238 -0.01182 -0.03416 -0.01137 24 1PX 0.21780 -0.10432 -0.17113 -0.04608 0.40131 25 1PY 0.05478 0.06495 0.27384 0.16241 -0.26536 26 1PZ -0.01134 0.09333 -0.31517 -0.34253 -0.09641 27 12 H 1S -0.12333 0.17335 -0.17761 -0.25243 -0.26008 28 13 H 1S -0.01678 0.00872 0.43796 0.36370 -0.19840 29 14 H 1S 0.19056 -0.12387 -0.23345 -0.06462 0.46198 26 27 28 29 V V V V Eigenvalues -- 0.22274 0.23982 0.25008 0.25484 1 1 C 1S 0.08245 -0.21423 0.39057 0.44364 2 1PX 0.30467 -0.09710 0.02372 0.03730 3 1PY 0.01464 0.07529 -0.08298 -0.10254 4 1PZ 0.28884 -0.00389 -0.09121 -0.12550 5 2 H 1S -0.23905 0.16858 -0.21495 -0.23721 6 3 H 1S -0.28573 0.18689 -0.23212 -0.26529 7 4 H 1S 0.33830 0.10362 -0.30177 -0.38460 8 5 C 1S -0.02659 -0.02304 -0.04588 -0.01084 9 1PX -0.12634 0.09939 0.00282 -0.03435 10 1PY -0.05436 -0.01371 0.06178 0.08636 11 1PZ -0.14659 0.17198 0.12317 0.07415 12 6 H 1S 0.17164 -0.12742 -0.06029 -0.03860 13 7 N 1S 0.00189 -0.09614 -0.05547 -0.00004 14 1PX -0.04933 -0.00048 -0.00128 0.01652 15 1PY 0.00206 -0.52105 -0.31386 0.00071 16 1PZ 0.00160 0.06460 0.00188 0.00013 17 8 C 1S 0.02188 -0.02217 -0.04668 0.01061 18 1PX -0.12081 -0.09954 -0.00279 -0.03393 19 1PY 0.04644 -0.01526 0.06350 -0.08413 20 1PZ 0.14654 0.17258 0.12622 -0.07346 21 9 H 1S -0.00314 0.56935 0.32870 -0.00080 22 10 H 1S -0.16448 -0.12823 -0.06170 0.03814 23 11 C 1S -0.09022 -0.22084 0.40013 -0.43035 24 1PX 0.25946 0.09490 -0.01896 0.04312 25 1PY 0.03551 0.08108 -0.08516 0.09472 26 1PZ -0.31746 -0.00636 -0.10042 0.12098 27 12 H 1S -0.32729 0.10942 -0.31921 0.37272 28 13 H 1S 0.23742 0.16979 -0.22421 0.23836 29 14 H 1S 0.28935 0.19335 -0.22416 0.25167 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07920 2 1PX 0.02527 1.12792 3 1PY -0.03893 0.06976 1.07777 4 1PZ -0.01597 0.03711 -0.02714 1.16472 5 2 H 1S 0.50481 0.00169 -0.61233 0.58009 0.84887 6 3 H 1S 0.50198 0.79135 0.25570 -0.15192 0.02143 7 4 H 1S 0.49520 -0.34505 -0.28962 -0.71715 0.02641 8 5 C 1S 0.22854 -0.27254 0.37756 0.15494 -0.00880 9 1PX 0.20960 -0.11818 0.31731 0.13131 -0.00107 10 1PY -0.33137 0.33570 -0.38473 -0.22783 -0.01596 11 1PZ -0.16845 0.15499 -0.25177 -0.00306 0.02402 12 6 H 1S -0.01405 0.00935 -0.03031 -0.02098 0.00600 13 7 N 1S -0.02161 0.02101 -0.02964 0.01559 0.03144 14 1PX -0.01377 0.00346 -0.02873 0.01468 0.06036 15 1PY 0.01784 -0.01245 0.01740 0.00261 -0.02333 16 1PZ 0.02666 -0.01411 0.00774 0.03716 0.04524 17 8 C 1S 0.00252 0.01433 0.01949 -0.00293 -0.01409 18 1PX -0.00818 0.03787 -0.00113 -0.01941 -0.02657 19 1PY 0.02471 -0.02581 0.02298 0.01214 0.00631 20 1PZ -0.01297 0.02771 -0.01475 -0.01003 -0.00459 21 9 H 1S 0.03514 -0.03860 0.04944 0.00109 -0.02031 22 10 H 1S 0.02308 -0.02731 0.03206 0.01321 0.00468 23 11 C 1S -0.01586 0.01120 -0.00262 0.00578 0.00309 24 1PX -0.01027 0.00120 -0.00610 0.00387 0.00764 25 1PY -0.00309 0.00642 -0.01715 -0.00555 0.00436 26 1PZ 0.00482 -0.00469 -0.00671 -0.01508 0.00122 27 12 H 1S -0.00214 -0.00462 -0.00068 -0.00066 0.00177 28 13 H 1S 0.00301 -0.00936 0.00314 0.00385 0.00670 29 14 H 1S 0.00589 -0.00131 -0.00140 -0.00494 -0.00263 6 7 8 9 10 6 3 H 1S 0.84613 7 4 H 1S 0.03077 0.82952 8 5 C 1S -0.00681 0.01851 1.08751 9 1PX 0.01808 -0.00693 0.06675 0.95540 10 1PY 0.00891 0.00680 -0.01147 0.06984 1.01088 11 1PZ -0.00731 -0.01397 0.09615 -0.04199 0.03750 12 6 H 1S -0.00855 0.06256 0.56761 0.35843 0.40359 13 7 N 1S -0.00040 -0.00975 0.10483 -0.07260 0.15977 14 1PX -0.01384 -0.02092 0.27975 -0.04327 0.39769 15 1PY 0.00023 0.00272 -0.15891 0.09011 -0.10494 16 1PZ -0.00930 -0.02851 0.22118 -0.13901 0.36698 17 8 C 1S 0.03757 -0.00481 0.18289 -0.38368 -0.09772 18 1PX 0.06733 -0.00687 0.38411 -0.64589 -0.19735 19 1PY -0.02745 0.00540 -0.09815 0.19792 0.14629 20 1PZ 0.02326 -0.00703 0.07965 -0.18939 -0.06160 21 9 H 1S 0.00247 0.01092 0.00829 -0.02020 -0.04071 22 10 H 1S -0.00918 0.00470 -0.01043 0.02618 0.01749 23 11 C 1S 0.00486 -0.00008 0.00253 0.00823 0.02476 24 1PX -0.00041 0.00945 -0.01380 0.03739 0.02536 25 1PY -0.00189 -0.00155 0.01939 0.00128 0.02296 26 1PZ -0.00265 -0.00295 -0.00386 0.01943 0.01203 27 12 H 1S 0.00150 0.02267 0.00029 -0.00295 0.00244 28 13 H 1S -0.00300 0.00495 -0.01823 0.03384 0.00892 29 14 H 1S 0.00378 0.00052 0.03627 -0.06434 -0.02705 11 12 13 14 15 11 1PZ 0.99496 12 6 H 1S 0.59328 0.87159 13 7 N 1S -0.22524 0.03136 1.69609 14 1PX -0.48786 -0.03568 -0.00063 1.18575 15 1PY 0.24507 -0.02223 -0.09493 0.00025 1.17020 16 1PZ -0.32173 -0.06723 -0.37284 0.00034 0.19982 17 8 C 1S 0.07999 -0.01060 0.10490 -0.27963 -0.15855 18 1PX 0.19046 -0.02637 0.07269 -0.04298 -0.09007 19 1PY -0.06216 0.01747 0.15972 -0.39775 -0.10427 20 1PZ 0.12387 -0.02060 -0.22507 0.48733 0.24413 21 9 H 1S 0.04996 -0.03014 0.41741 0.00106 0.84281 22 10 H 1S -0.02074 -0.00325 0.03118 0.03569 -0.02216 23 11 C 1S -0.01326 0.02282 -0.02210 0.01414 0.01804 24 1PX -0.02806 0.02673 -0.02078 0.00406 0.01198 25 1PY -0.01464 0.03231 -0.03044 0.02849 0.01793 26 1PZ -0.00900 0.01413 0.01762 -0.01508 0.00176 27 12 H 1S -0.00299 0.00330 -0.01151 0.02696 0.00380 28 13 H 1S -0.00731 0.00599 0.02918 -0.05819 -0.02123 29 14 H 1S 0.02262 -0.00893 0.00461 0.00489 -0.00374 16 17 18 19 20 16 1PZ 1.37396 17 8 C 1S 0.22156 1.08754 18 1PX 0.13866 -0.06703 0.95508 19 1PY 0.36781 -0.01134 -0.06975 1.01058 20 1PZ -0.32263 0.09609 0.04193 0.03767 0.99458 21 9 H 1S 0.21726 0.00817 0.02001 -0.04070 0.04986 22 10 H 1S -0.06734 0.56789 -0.35737 0.40312 0.59405 23 11 C 1S 0.02717 0.22855 -0.20967 -0.33136 -0.16860 24 1PX 0.01363 0.27155 -0.11742 -0.33334 -0.15335 25 1PY 0.00789 0.37813 -0.31756 -0.38581 -0.25281 26 1PZ 0.03625 0.15527 -0.13240 -0.22834 -0.00385 27 12 H 1S -0.03593 0.01869 0.00489 0.00913 -0.01735 28 13 H 1S 0.04402 -0.00578 0.00362 -0.01611 0.02284 29 14 H 1S -0.00193 -0.01007 -0.01809 0.00664 -0.00260 21 22 23 24 25 21 9 H 1S 0.78620 22 10 H 1S -0.02999 0.87153 23 11 C 1S 0.03544 -0.01402 1.07984 24 1PX 0.03797 -0.00981 -0.02542 1.12315 25 1PY 0.05040 -0.03015 -0.03858 -0.06699 1.07697 26 1PZ -0.00045 -0.02121 -0.01697 -0.03637 -0.02992 27 12 H 1S 0.01299 0.05985 0.49480 0.25381 -0.19427 28 13 H 1S -0.01889 0.01330 0.50359 0.12093 -0.66401 29 14 H 1S -0.00133 -0.01269 0.50330 -0.81904 0.20934 26 27 28 29 26 1PZ 1.17082 27 12 H 1S -0.78387 0.82775 28 13 H 1S 0.50642 0.02762 0.84720 29 14 H 1S -0.01178 0.02946 0.02122 0.84828 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07920 2 1PX 0.00000 1.12792 3 1PY 0.00000 0.00000 1.07777 4 1PZ 0.00000 0.00000 0.00000 1.16472 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84887 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.84613 7 4 H 1S 0.00000 0.82952 8 5 C 1S 0.00000 0.00000 1.08751 9 1PX 0.00000 0.00000 0.00000 0.95540 10 1PY 0.00000 0.00000 0.00000 0.00000 1.01088 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 0.99496 12 6 H 1S 0.00000 0.87159 13 7 N 1S 0.00000 0.00000 1.69609 14 1PX 0.00000 0.00000 0.00000 1.18575 15 1PY 0.00000 0.00000 0.00000 0.00000 1.17020 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 1.37396 17 8 C 1S 0.00000 1.08754 18 1PX 0.00000 0.00000 0.95508 19 1PY 0.00000 0.00000 0.00000 1.01058 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99458 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 0.78620 22 10 H 1S 0.00000 0.87153 23 11 C 1S 0.00000 0.00000 1.07984 24 1PX 0.00000 0.00000 0.00000 1.12315 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07697 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 1.17082 27 12 H 1S 0.00000 0.82775 28 13 H 1S 0.00000 0.00000 0.84720 29 14 H 1S 0.00000 0.00000 0.00000 0.84828 Gross orbital populations: 1 1 1 C 1S 1.07920 2 1PX 1.12792 3 1PY 1.07777 4 1PZ 1.16472 5 2 H 1S 0.84887 6 3 H 1S 0.84613 7 4 H 1S 0.82952 8 5 C 1S 1.08751 9 1PX 0.95540 10 1PY 1.01088 11 1PZ 0.99496 12 6 H 1S 0.87159 13 7 N 1S 1.69609 14 1PX 1.18575 15 1PY 1.17020 16 1PZ 1.37396 17 8 C 1S 1.08754 18 1PX 0.95508 19 1PY 1.01058 20 1PZ 0.99458 21 9 H 1S 0.78620 22 10 H 1S 0.87153 23 11 C 1S 1.07984 24 1PX 1.12315 25 1PY 1.07697 26 1PZ 1.17082 27 12 H 1S 0.82775 28 13 H 1S 0.84720 29 14 H 1S 0.84828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.449613 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848868 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846127 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.048756 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871589 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 N 5.425997 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.047791 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.786200 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871527 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.450782 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 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 0.847195 0.000000 14 H 0.000000 0.848284 Mulliken charges: 1 1 C -0.449613 2 H 0.151132 3 H 0.153873 4 H 0.170485 5 C -0.048756 6 H 0.128411 7 N -0.425997 8 C -0.047791 9 H 0.213800 10 H 0.128473 11 C -0.450782 12 H 0.172245 13 H 0.152805 14 H 0.151716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025876 5 C 0.079655 7 N -0.212197 8 C 0.080682 11 C 0.025984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0083 Y= -0.1250 Z= 1.8784 Tot= 1.8826 N-N= 1.192088747509D+02 E-N=-2.008632462984D+02 KE=-1.853315874799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188750 -1.071659 2 O -0.955554 -0.942036 3 O -0.944865 -0.964673 4 O -0.789795 -0.764322 5 O -0.708372 -0.711922 6 O -0.665480 -0.640133 7 O -0.540983 -0.532752 8 O -0.530762 -0.482926 9 O -0.530250 -0.518928 10 O -0.495668 -0.496000 11 O -0.484969 -0.498817 12 O -0.454671 -0.430150 13 O -0.432401 -0.432075 14 O -0.407310 -0.407871 15 O -0.356208 -0.372313 16 V 0.098726 -0.196904 17 V 0.110637 -0.195647 18 V 0.144376 -0.157255 19 V 0.150420 -0.176360 20 V 0.168916 -0.191592 21 V 0.197282 -0.234099 22 V 0.202593 -0.228716 23 V 0.215135 -0.217406 24 V 0.216868 -0.215910 25 V 0.217232 -0.216249 26 V 0.222745 -0.211821 27 V 0.239818 -0.186681 28 V 0.250078 -0.217114 29 V 0.254838 -0.229769 Total kinetic energy from orbitals=-1.853315874799D+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 6 -0.000015738 0.000000297 0.000053775 2 1 0.000008285 0.000014574 0.000029077 3 1 0.000017008 -0.000009162 -0.000012945 4 1 -0.000021760 0.000019901 -0.000009168 5 6 -0.000007905 -0.000001677 0.000009556 6 1 -0.000001354 -0.000001259 0.000002122 7 7 0.000021571 0.000006491 -0.000021248 8 6 0.000039133 -0.000075305 -0.000001563 9 1 0.000001377 -0.000000702 -0.000004057 10 1 -0.000003533 -0.000000914 -0.000000009 11 6 0.000228403 -0.000274632 0.000070543 12 1 0.000092088 0.000049632 -0.000501879 13 1 0.000146132 0.000442947 0.000287234 14 1 -0.000503706 -0.000170192 0.000098563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503706 RMS 0.000154456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540546 RMS 0.000118228 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00690 0.00695 0.01858 0.02133 0.02523 Eigenvalues --- 0.03491 0.05052 0.05679 0.05688 0.05700 Eigenvalues --- 0.05715 0.11077 0.12020 0.15623 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18219 0.25855 0.26987 0.31785 Eigenvalues --- 0.31824 0.31836 0.33484 0.33600 0.33631 Eigenvalues --- 0.33638 0.33952 0.33958 0.33984 0.34095 Eigenvalues --- 0.44352 RFO step: Lambda=-5.69210649D-06 EMin= 6.90374254D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00317786 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07170 -0.00003 0.00000 -0.00009 -0.00009 2.07161 R2 2.07357 -0.00002 0.00000 -0.00006 -0.00006 2.07350 R3 2.07945 -0.00002 0.00000 -0.00007 -0.00007 2.07938 R4 2.84467 0.00001 0.00000 0.00003 0.00003 2.84470 R5 2.08010 0.00000 0.00000 0.00000 0.00000 2.08010 R6 2.83069 -0.00003 0.00000 -0.00008 -0.00008 2.83061 R7 2.89605 0.00004 0.00000 0.00018 0.00018 2.89623 R8 2.83113 -0.00001 0.00000 -0.00008 -0.00008 2.83104 R9 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 R10 2.07958 0.00000 0.00000 -0.00001 -0.00001 2.07958 R11 2.84539 -0.00007 0.00000 -0.00023 -0.00023 2.84516 R12 2.08210 -0.00051 0.00000 -0.00151 -0.00151 2.08059 R13 2.07410 -0.00054 0.00000 -0.00159 -0.00159 2.07251 R14 2.07401 -0.00053 0.00000 -0.00157 -0.00157 2.07244 A1 1.89245 0.00000 0.00000 0.00000 0.00000 1.89244 A2 1.88022 0.00000 0.00000 0.00001 0.00001 1.88023 A3 1.93684 0.00001 0.00000 0.00010 0.00010 1.93694 A4 1.86259 0.00000 0.00000 -0.00007 -0.00007 1.86253 A5 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A6 1.94980 0.00000 0.00000 -0.00004 -0.00004 1.94976 A7 1.96361 0.00001 0.00000 0.00010 0.00010 1.96371 A8 2.03780 -0.00002 0.00000 -0.00079 -0.00079 2.03702 A9 2.13092 0.00003 0.00000 0.00047 0.00047 2.13140 A10 2.07954 0.00000 0.00000 0.00022 0.00022 2.07976 A11 2.04935 -0.00002 0.00000 -0.00008 -0.00008 2.04927 A12 2.01361 0.00001 0.00000 0.00003 0.00003 2.01365 A13 2.01429 -0.00003 0.00000 -0.00009 -0.00009 2.01421 A14 2.04859 0.00004 0.00000 0.00054 0.00054 2.04912 A15 2.12905 -0.00001 0.00000 -0.00021 -0.00021 2.12884 A16 2.08040 -0.00001 0.00000 -0.00071 -0.00071 2.07970 A17 2.03653 0.00003 0.00000 0.00050 0.00050 2.03703 A18 1.96567 -0.00002 0.00000 -0.00010 -0.00010 1.96557 A19 1.94672 0.00006 0.00000 0.00037 0.00037 1.94709 A20 1.93603 0.00005 0.00000 0.00031 0.00031 1.93634 A21 1.94277 0.00004 0.00000 0.00024 0.00024 1.94301 A22 1.87822 -0.00005 0.00000 -0.00029 -0.00029 1.87793 A23 1.86555 -0.00005 0.00000 -0.00033 -0.00033 1.86522 A24 1.89152 -0.00005 0.00000 -0.00036 -0.00036 1.89116 D1 1.23139 0.00002 0.00000 0.00173 0.00173 1.23312 D2 -2.55473 0.00001 0.00000 0.00118 0.00118 -2.55355 D3 -1.35202 0.00000 0.00000 0.00088 0.00088 -1.35114 D4 -0.87543 0.00002 0.00000 0.00167 0.00167 -0.87376 D5 1.62163 0.00000 0.00000 0.00112 0.00112 1.62275 D6 2.82435 0.00000 0.00000 0.00082 0.00082 2.82517 D7 -2.95314 0.00003 0.00000 0.00178 0.00178 -2.95136 D8 -0.45608 0.00001 0.00000 0.00123 0.00123 -0.45485 D9 0.74663 0.00000 0.00000 0.00093 0.00093 0.74756 D10 -2.45142 0.00001 0.00000 0.00081 0.00081 -2.45061 D11 0.00145 0.00000 0.00000 0.00014 0.00014 0.00159 D12 2.55646 0.00007 0.00000 0.00235 0.00235 2.55881 D13 -0.00089 0.00007 0.00000 0.00194 0.00194 0.00105 D14 -0.00130 0.00003 0.00000 0.00140 0.00140 0.00010 D15 -2.55864 0.00003 0.00000 0.00098 0.00098 -2.55766 D16 -0.00179 0.00001 0.00000 0.00085 0.00085 -0.00094 D17 2.45429 0.00000 0.00000 0.00037 0.00037 2.45467 D18 -0.93105 0.00005 0.00000 0.00647 0.00647 -0.92458 D19 1.16245 0.00006 0.00000 0.00656 0.00656 1.16901 D20 -3.01304 0.00005 0.00000 0.00648 0.00648 -3.00656 D21 0.27018 0.00004 0.00000 0.00658 0.00658 0.27677 D22 2.36368 0.00004 0.00000 0.00667 0.00667 2.37035 D23 -1.81181 0.00004 0.00000 0.00660 0.00660 -1.80521 D24 2.76990 0.00004 0.00000 0.00588 0.00588 2.77578 D25 -1.41979 0.00004 0.00000 0.00597 0.00597 -1.41382 D26 0.68790 0.00004 0.00000 0.00589 0.00589 0.69380 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.010173 0.001800 NO RMS Displacement 0.003178 0.001200 NO Predicted change in Energy=-2.846129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490094 -0.950343 0.220023 2 1 0 -1.504215 -1.777331 -0.499458 3 1 0 -2.524116 -0.724979 0.509798 4 1 0 -0.977174 -1.304007 1.127012 5 6 0 -0.815069 0.261401 -0.364867 6 1 0 -1.416847 0.740002 -1.152541 7 7 0 -0.036225 1.121313 0.582572 8 6 0 0.709536 0.370043 -0.477525 9 1 0 -0.119686 2.126293 0.430015 10 1 0 1.115821 0.920469 -1.339492 11 6 0 1.623960 -0.731050 -0.010366 12 1 0 1.410989 -1.019474 1.030624 13 1 0 1.508904 -1.626711 -0.632750 14 1 0 2.674651 -0.418736 -0.045469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096248 0.000000 3 H 1.097251 1.779394 0.000000 4 H 1.100361 1.774039 1.763309 0.000000 5 C 1.505350 2.156261 2.158431 2.168520 0.000000 6 H 2.178661 2.602136 2.477011 3.093161 1.100739 7 N 2.556744 3.424605 3.098983 2.657814 1.497894 8 C 2.658640 3.084216 3.553926 2.867398 1.532618 9 H 3.374582 4.244893 3.730603 3.603893 2.143179 10 H 3.566906 3.853358 4.401876 3.925883 2.261106 11 C 3.130256 3.334575 4.180567 2.896171 2.656970 12 H 3.012995 3.378448 3.980332 2.406984 2.922904 13 H 3.190405 3.019824 4.287632 3.062921 3.006256 14 H 4.206922 4.417556 5.237297 3.936272 3.569698 6 7 8 9 10 6 H 0.000000 7 N 2.249919 0.000000 8 C 2.261421 1.498123 0.000000 9 H 2.471622 1.019913 2.143747 0.000000 10 H 2.545963 2.249861 1.100464 2.472173 0.000000 11 C 3.565819 2.557154 1.505594 3.376188 2.179976 12 H 3.982289 2.622622 2.167327 3.549584 3.077004 13 H 3.798886 3.378767 2.156411 4.226915 2.672475 14 H 4.394160 3.180414 2.161138 3.809406 2.428562 11 12 13 14 11 C 0.000000 12 H 1.101002 0.000000 13 H 1.096726 1.773454 0.000000 14 H 1.096688 1.765136 1.778501 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565157 -0.805547 -0.106891 2 1 0 1.584145 -1.624687 0.621401 3 1 0 2.599376 -0.509481 -0.322983 4 1 0 1.146544 -1.200614 -1.044696 5 6 0 0.765576 0.359220 0.412788 6 1 0 1.272622 0.884410 1.236625 7 7 0 0.000325 1.155569 -0.599095 8 6 0 -0.767042 0.360422 0.412469 9 1 0 0.001657 2.164922 -0.452710 10 1 0 -1.273340 0.886397 1.235897 11 6 0 -1.565099 -0.805695 -0.107233 12 1 0 -1.256282 -1.085196 -1.126408 13 1 0 -1.433728 -1.686832 0.532413 14 1 0 -2.634821 -0.568306 -0.152673 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4113763 4.4638001 3.3710117 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 119.2133525688 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Reactant\aoz15_extension_reactant_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 0.000255 0.000124 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246296407739E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-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 6 0.000007401 -0.000020937 -0.000004813 2 1 0.000008693 -0.000004496 0.000012636 3 1 0.000001829 -0.000000286 -0.000013537 4 1 -0.000007067 0.000007226 0.000009267 5 6 -0.000007879 0.000053232 0.000013170 6 1 0.000004041 -0.000005821 0.000004233 7 7 0.000031782 0.000048807 0.000035731 8 6 -0.000067358 -0.000012666 -0.000024235 9 1 0.000012756 0.000004789 0.000001976 10 1 -0.000032087 -0.000039673 -0.000055541 11 6 0.000063570 -0.000085605 0.000030561 12 1 -0.000010627 -0.000031288 -0.000085012 13 1 0.000057837 0.000084420 0.000004600 14 1 -0.000062892 0.000002298 0.000070964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085605 RMS 0.000037868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077622 RMS 0.000024806 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.25D-06 DEPred=-2.85D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0192D-02 Trust test= 1.49D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00262 0.00695 0.01876 0.02184 0.02569 Eigenvalues --- 0.03514 0.05052 0.05678 0.05686 0.05695 Eigenvalues --- 0.05715 0.11074 0.12027 0.15626 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16178 0.18219 0.25849 0.27024 0.31630 Eigenvalues --- 0.31823 0.31831 0.33593 0.33612 0.33630 Eigenvalues --- 0.33641 0.33949 0.33984 0.34095 0.42195 Eigenvalues --- 0.44357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.92797117D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98165 -0.98165 Iteration 1 RMS(Cart)= 0.00717226 RMS(Int)= 0.00005043 Iteration 2 RMS(Cart)= 0.00005225 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07161 -0.00001 -0.00009 -0.00001 -0.00009 2.07152 R2 2.07350 -0.00001 -0.00006 -0.00002 -0.00008 2.07343 R3 2.07938 0.00000 -0.00007 0.00003 -0.00004 2.07934 R4 2.84470 0.00001 0.00003 0.00006 0.00009 2.84479 R5 2.08010 -0.00001 0.00000 -0.00004 -0.00005 2.08005 R6 2.83061 0.00002 -0.00008 0.00023 0.00015 2.83076 R7 2.89623 -0.00002 0.00017 -0.00026 -0.00009 2.89614 R8 2.83104 0.00003 -0.00008 0.00015 0.00007 2.83112 R9 1.92736 0.00000 0.00000 0.00002 0.00001 1.92737 R10 2.07958 0.00001 -0.00001 0.00007 0.00007 2.07964 R11 2.84516 0.00006 -0.00022 0.00042 0.00019 2.84535 R12 2.08059 -0.00007 -0.00148 -0.00004 -0.00153 2.07907 R13 2.07251 -0.00008 -0.00156 -0.00006 -0.00162 2.07089 R14 2.07244 -0.00006 -0.00155 0.00003 -0.00152 2.07092 A1 1.89244 0.00000 0.00000 0.00000 0.00000 1.89244 A2 1.88023 0.00000 0.00001 -0.00002 -0.00001 1.88022 A3 1.93694 0.00001 0.00009 0.00014 0.00024 1.93718 A4 1.86253 0.00000 -0.00006 -0.00001 -0.00007 1.86245 A5 1.93891 -0.00001 0.00000 -0.00012 -0.00012 1.93879 A6 1.94976 0.00000 -0.00004 -0.00001 -0.00005 1.94971 A7 1.96371 0.00001 0.00010 0.00006 0.00016 1.96386 A8 2.03702 -0.00001 -0.00077 0.00005 -0.00072 2.03630 A9 2.13140 -0.00001 0.00047 -0.00026 0.00020 2.13160 A10 2.07976 0.00001 0.00021 0.00030 0.00052 2.08028 A11 2.04927 0.00000 -0.00008 -0.00017 -0.00026 2.04901 A12 2.01365 0.00000 0.00003 0.00028 0.00031 2.01396 A13 2.01421 0.00000 -0.00009 -0.00017 -0.00026 2.01395 A14 2.04912 -0.00001 0.00053 -0.00041 0.00012 2.04924 A15 2.12884 0.00001 -0.00021 0.00012 -0.00008 2.12875 A16 2.07970 0.00000 -0.00070 0.00023 -0.00046 2.07923 A17 2.03703 0.00000 0.00049 0.00020 0.00069 2.03771 A18 1.96557 -0.00001 -0.00010 -0.00009 -0.00019 1.96539 A19 1.94709 0.00002 0.00036 0.00021 0.00057 1.94765 A20 1.93634 0.00000 0.00031 -0.00004 0.00027 1.93661 A21 1.94301 0.00000 0.00023 -0.00010 0.00014 1.94315 A22 1.87793 -0.00001 -0.00028 0.00006 -0.00022 1.87771 A23 1.86522 -0.00002 -0.00033 -0.00018 -0.00050 1.86472 A24 1.89116 0.00000 -0.00035 0.00003 -0.00032 1.89085 D1 1.23312 0.00000 0.00170 0.00158 0.00328 1.23640 D2 -2.55355 0.00001 0.00116 0.00227 0.00344 -2.55012 D3 -1.35114 0.00001 0.00087 0.00231 0.00318 -1.34796 D4 -0.87376 0.00000 0.00164 0.00156 0.00320 -0.87056 D5 1.62275 0.00001 0.00110 0.00225 0.00335 1.62611 D6 2.82517 0.00001 0.00081 0.00229 0.00309 2.82826 D7 -2.95136 0.00001 0.00175 0.00165 0.00340 -2.94796 D8 -0.45485 0.00001 0.00121 0.00234 0.00356 -0.45129 D9 0.74756 0.00001 0.00092 0.00238 0.00330 0.75086 D10 -2.45061 -0.00001 0.00080 -0.00070 0.00009 -2.45052 D11 0.00159 0.00000 0.00014 -0.00006 0.00008 0.00167 D12 2.55881 0.00000 0.00231 -0.00073 0.00158 2.56039 D13 0.00105 0.00001 0.00190 0.00002 0.00193 0.00298 D14 0.00010 0.00000 0.00137 -0.00003 0.00134 0.00144 D15 -2.55766 0.00001 0.00097 0.00072 0.00169 -2.55597 D16 -0.00094 -0.00001 0.00084 -0.00090 -0.00007 -0.00100 D17 2.45467 -0.00001 0.00037 -0.00044 -0.00007 2.45460 D18 -0.92458 0.00003 0.00635 0.00994 0.01629 -0.90829 D19 1.16901 0.00004 0.00644 0.01013 0.01657 1.18558 D20 -3.00656 0.00003 0.00637 0.01008 0.01645 -2.99011 D21 0.27677 0.00004 0.00646 0.01021 0.01667 0.29343 D22 2.37035 0.00005 0.00655 0.01040 0.01695 2.38731 D23 -1.80521 0.00005 0.00648 0.01035 0.01683 -1.78839 D24 2.77578 0.00004 0.00577 0.01076 0.01653 2.79231 D25 -1.41382 0.00005 0.00586 0.01095 0.01681 -1.39701 D26 0.69380 0.00005 0.00579 0.01090 0.01669 0.71049 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.024773 0.001800 NO RMS Displacement 0.007172 0.001200 NO Predicted change in Energy=-3.476615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490181 -0.949256 0.222995 2 1 0 -1.502251 -1.778780 -0.493520 3 1 0 -2.524892 -0.723787 0.510060 4 1 0 -0.978702 -1.299254 1.132191 5 6 0 -0.815189 0.261212 -0.364692 6 1 0 -1.417258 0.738619 -1.152832 7 7 0 -0.035436 1.121949 0.581375 8 6 0 0.709296 0.369507 -0.478669 9 1 0 -0.118341 2.126845 0.427915 10 1 0 1.115099 0.919541 -1.341157 11 6 0 1.623839 -0.731930 -0.012226 12 1 0 1.401381 -1.031854 1.022658 13 1 0 1.520469 -1.621252 -0.644165 14 1 0 2.672601 -0.414670 -0.032360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096199 0.000000 3 H 1.097210 1.779320 0.000000 4 H 1.100339 1.773975 1.763211 0.000000 5 C 1.505398 2.156437 2.158356 2.168513 0.000000 6 H 2.178794 2.603693 2.476024 3.092991 1.100713 7 N 2.556288 3.423620 3.099874 2.656195 1.497974 8 C 2.658791 3.083229 3.554272 2.868619 1.532571 9 H 3.374364 4.244780 3.731533 3.601997 2.143457 10 H 3.567416 3.853563 4.401939 3.927404 2.261171 11 C 3.130445 3.331664 4.181486 2.899098 2.656958 12 H 3.001235 3.359728 3.971559 2.397560 2.917180 13 H 3.204303 3.030569 4.301468 3.083015 3.012818 14 H 4.204729 4.416205 5.234856 3.933279 3.568185 6 7 8 9 10 6 H 0.000000 7 N 2.250300 0.000000 8 C 2.261188 1.498162 0.000000 9 H 2.472472 1.019921 2.143621 0.000000 10 H 2.545787 2.249629 1.100499 2.471552 0.000000 11 C 3.565357 2.557816 1.505697 3.376612 2.179961 12 H 3.976438 2.626412 2.167205 3.555369 3.078559 13 H 3.802365 3.383480 2.156040 4.228862 2.665661 14 H 4.394597 3.173536 2.160716 3.802697 2.432875 11 12 13 14 11 C 0.000000 12 H 1.100195 0.000000 13 H 1.095866 1.771968 0.000000 14 H 1.095884 1.763514 1.776951 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564992 -0.805807 -0.106915 2 1 0 1.580598 -1.627007 0.619059 3 1 0 2.600242 -0.510558 -0.318943 4 1 0 1.148849 -1.197650 -1.047144 5 6 0 0.765430 0.358790 0.413313 6 1 0 1.271963 0.883159 1.237953 7 7 0 0.001272 1.155592 -0.599157 8 6 0 -0.767139 0.360844 0.411986 9 1 0 0.002544 2.164958 -0.452811 10 1 0 -1.273818 0.887591 1.234732 11 6 0 -1.565452 -0.805469 -0.107180 12 1 0 -1.245524 -1.096879 -1.118691 13 1 0 -1.448519 -1.680558 0.542026 14 1 0 -2.632219 -0.562340 -0.169308 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4113313 4.4635581 3.3708547 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 119.2156697419 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Reactant\aoz15_extension_reactant_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 0.000436 0.000263 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246243947457E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-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 6 0.000001880 0.000002664 -0.000035408 2 1 0.000016978 -0.000012229 -0.000010024 3 1 -0.000021060 -0.000001766 -0.000009832 4 1 0.000006189 -0.000003346 0.000021287 5 6 0.000004849 0.000078356 0.000046731 6 1 -0.000011219 0.000014702 0.000029810 7 7 0.000072967 -0.000001671 -0.000013273 8 6 -0.000061406 -0.000051370 -0.000002489 9 1 -0.000006961 -0.000006976 -0.000003992 10 1 -0.000024606 -0.000064667 -0.000063037 11 6 -0.000185989 0.000208653 -0.000033732 12 1 -0.000119991 -0.000094505 0.000314753 13 1 -0.000034441 -0.000260784 -0.000284854 14 1 0.000362810 0.000192938 0.000044062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362810 RMS 0.000115059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402256 RMS 0.000085706 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-06 DEPred=-3.48D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 5.0454D-01 1.5336D-01 Trust test= 1.51D+00 RLast= 5.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00091 0.00695 0.01885 0.02191 0.02575 Eigenvalues --- 0.03643 0.05053 0.05679 0.05684 0.05691 Eigenvalues --- 0.05719 0.11072 0.12026 0.15640 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16431 0.18236 0.25846 0.27130 0.31823 Eigenvalues --- 0.31826 0.32307 0.33597 0.33614 0.33634 Eigenvalues --- 0.33643 0.33949 0.33985 0.34095 0.44353 Eigenvalues --- 0.72030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.02067415D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11828 -1.21859 0.10032 Iteration 1 RMS(Cart)= 0.01304746 RMS(Int)= 0.00016946 Iteration 2 RMS(Cart)= 0.00017554 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07152 0.00002 -0.00010 -0.00001 -0.00011 2.07140 R2 2.07343 0.00002 -0.00008 0.00003 -0.00005 2.07337 R3 2.07934 0.00002 -0.00004 0.00002 -0.00001 2.07933 R4 2.84479 0.00000 0.00010 -0.00001 0.00009 2.84487 R5 2.08005 -0.00001 -0.00005 -0.00004 -0.00009 2.07996 R6 2.83076 -0.00001 0.00018 -0.00025 -0.00007 2.83069 R7 2.89614 -0.00001 -0.00012 0.00023 0.00011 2.89625 R8 2.83112 -0.00002 0.00009 -0.00030 -0.00021 2.83091 R9 1.92737 -0.00001 0.00002 -0.00003 -0.00001 1.92736 R10 2.07964 0.00001 0.00007 0.00001 0.00009 2.07973 R11 2.84535 -0.00001 0.00024 -0.00047 -0.00023 2.84513 R12 2.07907 0.00035 -0.00155 0.00019 -0.00137 2.07770 R13 2.07089 0.00038 -0.00166 0.00026 -0.00140 2.06949 R14 2.07092 0.00040 -0.00154 0.00037 -0.00117 2.06975 A1 1.89244 0.00000 0.00000 0.00002 0.00002 1.89246 A2 1.88022 0.00000 -0.00001 -0.00003 -0.00004 1.88018 A3 1.93718 -0.00001 0.00026 -0.00015 0.00011 1.93729 A4 1.86245 0.00000 -0.00007 0.00003 -0.00004 1.86242 A5 1.93879 0.00000 -0.00013 0.00014 0.00000 1.93879 A6 1.94971 0.00000 -0.00005 -0.00001 -0.00006 1.94965 A7 1.96386 -0.00001 0.00017 -0.00004 0.00013 1.96399 A8 2.03630 0.00000 -0.00072 -0.00016 -0.00088 2.03542 A9 2.13160 -0.00002 0.00018 0.00020 0.00038 2.13198 A10 2.08028 0.00001 0.00056 -0.00031 0.00025 2.08052 A11 2.04901 0.00002 -0.00028 0.00032 0.00004 2.04905 A12 2.01396 -0.00004 0.00034 -0.00034 0.00000 2.01396 A13 2.01395 0.00001 -0.00028 0.00008 -0.00020 2.01375 A14 2.04924 -0.00003 0.00008 0.00025 0.00033 2.04958 A15 2.12875 0.00005 -0.00007 0.00060 0.00053 2.12928 A16 2.07923 0.00001 -0.00045 -0.00012 -0.00057 2.07867 A17 2.03771 -0.00001 0.00072 -0.00029 0.00043 2.03814 A18 1.96539 -0.00001 -0.00020 -0.00029 -0.00049 1.96490 A19 1.94765 -0.00003 0.00060 0.00002 0.00062 1.94827 A20 1.93661 -0.00006 0.00027 -0.00018 0.00008 1.93669 A21 1.94315 -0.00006 0.00013 -0.00052 -0.00039 1.94276 A22 1.87771 0.00005 -0.00021 0.00043 0.00021 1.87793 A23 1.86472 0.00004 -0.00053 -0.00006 -0.00059 1.86413 A24 1.89085 0.00007 -0.00032 0.00036 0.00004 1.89089 D1 1.23640 0.00001 0.00350 0.00351 0.00700 1.24340 D2 -2.55012 0.00002 0.00372 0.00270 0.00642 -2.54369 D3 -1.34796 0.00001 0.00346 0.00254 0.00600 -1.34196 D4 -0.87056 0.00001 0.00341 0.00349 0.00690 -0.86365 D5 1.62611 0.00002 0.00364 0.00268 0.00632 1.63243 D6 2.82826 0.00001 0.00338 0.00252 0.00590 2.83416 D7 -2.94796 0.00000 0.00363 0.00336 0.00699 -2.94097 D8 -0.45129 0.00001 0.00385 0.00256 0.00641 -0.44488 D9 0.75086 0.00000 0.00359 0.00239 0.00599 0.75685 D10 -2.45052 0.00000 0.00002 0.00058 0.00060 -2.44992 D11 0.00167 0.00000 0.00007 -0.00018 -0.00010 0.00156 D12 2.56039 -0.00004 0.00153 0.00064 0.00217 2.56256 D13 0.00298 -0.00005 0.00196 -0.00034 0.00162 0.00461 D14 0.00144 -0.00003 0.00136 -0.00027 0.00109 0.00253 D15 -2.55597 -0.00003 0.00179 -0.00124 0.00055 -2.55543 D16 -0.00100 0.00000 -0.00016 0.00070 0.00054 -0.00046 D17 2.45460 -0.00002 -0.00012 -0.00045 -0.00056 2.45403 D18 -0.90829 0.00002 0.01757 0.01338 0.03095 -0.87734 D19 1.18558 0.00004 0.01788 0.01382 0.03169 1.21727 D20 -2.99011 0.00004 0.01774 0.01379 0.03154 -2.95857 D21 0.29343 0.00004 0.01798 0.01332 0.03129 0.32473 D22 2.38731 0.00005 0.01829 0.01375 0.03204 2.41934 D23 -1.78839 0.00005 0.01816 0.01373 0.03188 -1.75650 D24 2.79231 0.00002 0.01789 0.01230 0.03020 2.82250 D25 -1.39701 0.00004 0.01820 0.01274 0.03094 -1.36607 D26 0.71049 0.00004 0.01807 0.01271 0.03079 0.74127 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.046021 0.001800 NO RMS Displacement 0.013046 0.001200 NO Predicted change in Energy=-4.351701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490817 -0.947242 0.228249 2 1 0 -1.499582 -1.780857 -0.483461 3 1 0 -2.526669 -0.721519 0.510855 4 1 0 -0.981701 -1.291351 1.141004 5 6 0 -0.815559 0.260815 -0.364188 6 1 0 -1.418776 0.737151 -1.152031 7 7 0 -0.033228 1.122441 0.578876 8 6 0 0.708846 0.367742 -0.481271 9 1 0 -0.115453 2.127138 0.423802 10 1 0 1.113760 0.916695 -1.344922 11 6 0 1.623969 -0.733279 -0.015374 12 1 0 1.383954 -1.053589 1.008654 13 1 0 1.542581 -1.611440 -0.664612 14 1 0 2.669110 -0.405815 -0.008006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096140 0.000000 3 H 1.097181 1.779261 0.000000 4 H 1.100332 1.773895 1.763157 0.000000 5 C 1.505443 2.156511 2.158374 2.168508 0.000000 6 H 2.178886 2.606508 2.473932 3.092550 1.100665 7 N 2.555601 3.421680 3.101946 2.653674 1.497935 8 C 2.659158 3.081174 3.555188 2.870943 1.532629 9 H 3.373675 4.243980 3.733147 3.598726 2.143417 10 H 3.568326 3.853370 4.402315 3.930172 2.261479 11 C 3.131617 3.327627 4.183881 2.904853 2.657290 12 H 2.980713 3.327178 3.956141 2.381254 2.906925 13 H 3.231077 3.052257 4.328103 3.120049 3.025957 14 H 4.201661 4.415291 5.231158 3.928463 3.565694 6 7 8 9 10 6 H 0.000000 7 N 2.250384 0.000000 8 C 2.261229 1.498051 0.000000 9 H 2.472642 1.019914 2.143385 0.000000 10 H 2.546209 2.249202 1.100545 2.470733 0.000000 11 C 3.565452 2.557955 1.505576 3.376455 2.179547 12 H 3.966183 2.632152 2.166986 3.564730 3.081290 13 H 3.810917 3.391687 2.155432 4.232101 2.652956 14 H 4.396132 3.159529 2.159862 3.788944 2.440387 11 12 13 14 11 C 0.000000 12 H 1.099472 0.000000 13 H 1.095126 1.770926 0.000000 14 H 1.095265 1.762054 1.775875 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565417 -0.805693 -0.106924 2 1 0 1.575510 -1.629972 0.615561 3 1 0 2.602338 -0.511652 -0.312208 4 1 0 1.153529 -1.192718 -1.051006 5 6 0 0.765373 0.358379 0.413869 6 1 0 1.271576 0.882631 1.238722 7 7 0 0.001967 1.155005 -0.599249 8 6 0 -0.767252 0.360884 0.411607 9 1 0 0.003245 2.164397 -0.453133 10 1 0 -1.274620 0.888677 1.233318 11 6 0 -1.566200 -0.805039 -0.107104 12 1 0 -1.225935 -1.117642 -1.104770 13 1 0 -1.475976 -1.669330 0.559351 14 1 0 -2.627466 -0.550611 -0.199773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4155573 4.4612141 3.3704218 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 119.2179772584 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Reactant\aoz15_extension_reactant_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000505 0.000714 0.000323 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246177488956E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 6 0.000000699 0.000001406 -0.000083942 2 1 0.000018444 -0.000034785 -0.000034638 3 1 -0.000029153 -0.000001951 -0.000010194 4 1 0.000016851 -0.000012910 0.000031690 5 6 0.000008935 0.000067372 0.000085066 6 1 -0.000005067 0.000013198 0.000011545 7 7 0.000073172 0.000070837 0.000052071 8 6 -0.000110229 0.000010179 -0.000041941 9 1 0.000000035 0.000008334 0.000011822 10 1 -0.000044070 -0.000090330 -0.000107127 11 6 -0.000375755 0.000366940 -0.000086291 12 1 -0.000203568 -0.000177710 0.000652465 13 1 -0.000082331 -0.000561672 -0.000521994 14 1 0.000732037 0.000341093 0.000041469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732037 RMS 0.000223818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800795 RMS 0.000169200 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.65D-06 DEPred=-4.35D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 5.0454D-01 2.8757D-01 Trust test= 1.53D+00 RLast= 9.59D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00045 0.00695 0.01887 0.02220 0.02590 Eigenvalues --- 0.03687 0.05052 0.05678 0.05683 0.05691 Eigenvalues --- 0.05720 0.11076 0.12032 0.15653 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16024 Eigenvalues --- 0.16415 0.18244 0.25853 0.27150 0.31823 Eigenvalues --- 0.31842 0.32368 0.33600 0.33614 0.33635 Eigenvalues --- 0.33644 0.33949 0.33985 0.34097 0.44355 Eigenvalues --- 1.02745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.96545340D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.37979 -3.18667 -4.51984 4.32673 Iteration 1 RMS(Cart)= 0.03297696 RMS(Int)= 0.00108889 Iteration 2 RMS(Cart)= 0.00112766 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07140 0.00005 -0.00001 0.00014 0.00013 2.07153 R2 2.07337 0.00002 0.00007 -0.00006 0.00002 2.07339 R3 2.07933 0.00004 0.00026 -0.00006 0.00020 2.07952 R4 2.84487 0.00000 0.00019 -0.00004 0.00015 2.84502 R5 2.07996 0.00000 -0.00030 0.00017 -0.00013 2.07983 R6 2.83069 0.00006 0.00013 0.00019 0.00032 2.83101 R7 2.89625 -0.00006 -0.00041 0.00011 -0.00030 2.89595 R8 2.83091 0.00004 -0.00033 0.00033 -0.00001 2.83089 R9 1.92736 0.00001 -0.00004 0.00007 0.00003 1.92738 R10 2.07973 0.00002 0.00032 0.00004 0.00036 2.08009 R11 2.84513 0.00009 0.00024 -0.00049 -0.00025 2.84488 R12 2.07770 0.00070 0.00163 -0.00005 0.00158 2.07928 R13 2.06949 0.00077 0.00185 0.00007 0.00192 2.07141 R14 2.06975 0.00080 0.00257 0.00018 0.00275 2.07250 A1 1.89246 0.00000 0.00008 -0.00004 0.00004 1.89250 A2 1.88018 0.00000 -0.00019 -0.00003 -0.00022 1.87996 A3 1.93729 -0.00002 0.00000 -0.00039 -0.00039 1.93690 A4 1.86242 0.00000 0.00014 0.00003 0.00016 1.86258 A5 1.93879 0.00001 -0.00001 0.00045 0.00045 1.93924 A6 1.94965 0.00001 -0.00002 -0.00001 -0.00003 1.94962 A7 1.96399 -0.00002 0.00004 -0.00027 -0.00023 1.96377 A8 2.03542 0.00002 0.00029 0.00063 0.00091 2.03634 A9 2.13198 -0.00004 -0.00074 0.00044 -0.00030 2.13168 A10 2.08052 0.00001 0.00000 -0.00005 -0.00005 2.08048 A11 2.04905 0.00002 0.00045 -0.00056 -0.00011 2.04894 A12 2.01396 -0.00002 -0.00008 0.00004 -0.00005 2.01391 A13 2.01375 0.00004 -0.00036 0.00052 0.00017 2.01391 A14 2.04958 -0.00006 -0.00117 0.00020 -0.00097 2.04861 A15 2.12928 0.00005 0.00267 -0.00025 0.00243 2.13171 A16 2.07867 0.00001 0.00106 0.00005 0.00111 2.07978 A17 2.03814 -0.00003 -0.00059 0.00007 -0.00053 2.03761 A18 1.96490 0.00000 -0.00126 -0.00004 -0.00130 1.96360 A19 1.94827 -0.00004 0.00062 0.00030 0.00092 1.94919 A20 1.93669 -0.00007 -0.00101 0.00061 -0.00040 1.93629 A21 1.94276 -0.00010 -0.00232 -0.00044 -0.00276 1.93999 A22 1.87793 0.00008 0.00192 -0.00002 0.00190 1.87983 A23 1.86413 0.00006 -0.00064 -0.00040 -0.00104 1.86309 A24 1.89089 0.00010 0.00161 -0.00008 0.00153 1.89242 D1 1.24340 -0.00001 0.01680 0.00087 0.01767 1.26108 D2 -2.54369 0.00001 0.01726 0.00126 0.01852 -2.52517 D3 -1.34196 0.00003 0.01708 0.00178 0.01886 -1.32310 D4 -0.86365 -0.00001 0.01671 0.00088 0.01759 -0.84606 D5 1.63243 0.00001 0.01717 0.00127 0.01844 1.65087 D6 2.83416 0.00003 0.01699 0.00179 0.01878 2.85294 D7 -2.94097 -0.00002 0.01655 0.00055 0.01711 -2.92386 D8 -0.44488 0.00000 0.01701 0.00094 0.01795 -0.42693 D9 0.75685 0.00002 0.01683 0.00146 0.01830 0.77514 D10 -2.44992 -0.00001 -0.00146 0.00086 -0.00060 -2.45052 D11 0.00156 0.00001 -0.00095 0.00122 0.00027 0.00183 D12 2.56256 -0.00011 -0.00254 -0.00059 -0.00314 2.55942 D13 0.00461 -0.00010 -0.00253 -0.00044 -0.00297 0.00164 D14 0.00253 -0.00005 -0.00210 0.00025 -0.00186 0.00067 D15 -2.55543 -0.00004 -0.00209 0.00041 -0.00169 -2.55711 D16 -0.00046 -0.00001 -0.00186 0.00043 -0.00143 -0.00189 D17 2.45403 -0.00002 -0.00354 0.00053 -0.00301 2.45102 D18 -0.87734 -0.00001 0.07975 0.00154 0.08129 -0.79605 D19 1.21727 0.00001 0.08192 0.00213 0.08405 1.30133 D20 -2.95857 0.00001 0.08171 0.00214 0.08385 -2.87472 D21 0.32473 0.00003 0.08051 0.00149 0.08200 0.40673 D22 2.41934 0.00005 0.08268 0.00208 0.08476 2.50411 D23 -1.75650 0.00005 0.08247 0.00209 0.08456 -1.67194 D24 2.82250 0.00002 0.07982 0.00162 0.08143 2.90394 D25 -1.36607 0.00004 0.08199 0.00221 0.08419 -1.28188 D26 0.74127 0.00004 0.08177 0.00222 0.08399 0.82526 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.119437 0.001800 NO RMS Displacement 0.032987 0.001200 NO Predicted change in Energy=-3.673672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492343 -0.942339 0.240758 2 1 0 -1.491585 -1.784362 -0.461146 3 1 0 -2.531456 -0.718000 0.512307 4 1 0 -0.988979 -1.273566 1.161558 5 6 0 -0.817134 0.261344 -0.360770 6 1 0 -1.423779 0.735892 -1.146964 7 7 0 -0.025468 1.124988 0.572882 8 6 0 0.706663 0.362333 -0.488475 9 1 0 -0.105372 2.129195 0.413399 10 1 0 1.106830 0.904324 -1.358954 11 6 0 1.623951 -0.736606 -0.022344 12 1 0 1.340394 -1.107531 0.973994 13 1 0 1.599842 -1.586748 -0.713868 14 1 0 2.658870 -0.382035 0.055197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096208 0.000000 3 H 1.097189 1.779346 0.000000 4 H 1.100436 1.773891 1.763354 0.000000 5 C 1.505522 2.156357 2.158768 2.168631 0.000000 6 H 2.178746 2.612781 2.468589 3.091318 1.100597 7 N 2.556535 3.418045 3.111311 2.651030 1.498106 8 C 2.658868 3.072676 3.557260 2.876452 1.532470 9 H 3.374584 4.242917 3.741950 3.594341 2.143551 10 H 3.567204 3.845368 4.401214 3.935556 2.260848 11 C 3.134141 3.316158 4.189703 2.918451 2.658822 12 H 2.930754 3.246202 3.918688 2.342803 2.882767 13 H 3.299724 3.108028 4.396118 3.212055 3.062988 14 H 4.192963 4.411282 5.221236 3.914801 3.559434 6 7 8 9 10 6 H 0.000000 7 N 2.250453 0.000000 8 C 2.260959 1.498045 0.000000 9 H 2.472695 1.019927 2.143498 0.000000 10 H 2.545052 2.250063 1.100737 2.472041 0.000000 11 C 3.566746 2.557423 1.505444 3.375389 2.178668 12 H 3.941741 2.647757 2.168163 3.588998 3.089460 13 H 3.837253 3.413337 2.155803 4.241076 2.620045 14 H 4.400337 3.121664 2.158882 3.751749 2.462391 11 12 13 14 11 C 0.000000 12 H 1.100308 0.000000 13 H 1.096142 1.773651 0.000000 14 H 1.096718 1.763211 1.778858 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566800 -0.805141 -0.107258 2 1 0 1.562280 -1.635793 0.608053 3 1 0 2.608107 -0.515511 -0.295986 4 1 0 1.165285 -1.181663 -1.060135 5 6 0 0.766096 0.358705 0.413255 6 1 0 1.272216 0.883304 1.237847 7 7 0 0.000733 1.154823 -0.599038 8 6 0 -0.766374 0.359301 0.412312 9 1 0 0.001022 2.164183 -0.452607 10 1 0 -1.272835 0.885009 1.236176 11 6 0 -1.567341 -0.804691 -0.107243 12 1 0 -1.177467 -1.169224 -1.069424 13 1 0 -1.545732 -1.641920 0.599941 14 1 0 -2.613092 -0.521183 -0.277001 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4196508 4.4559319 3.3687104 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 119.2045824131 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Reactant\aoz15_extension_reactant_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000993 0.001469 0.000494 Ang= 0.21 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) = 0.246026547614E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 6 -0.000036127 0.000068767 -0.000020796 2 1 0.000008563 -0.000025189 -0.000027950 3 1 0.000011371 -0.000012219 -0.000013940 4 1 0.000001590 0.000006833 0.000008871 5 6 0.000043840 -0.000076098 0.000146069 6 1 -0.000012891 0.000041917 -0.000011438 7 7 -0.000004424 -0.000026011 -0.000057373 8 6 -0.000021161 0.000046308 -0.000054074 9 1 0.000007145 -0.000011135 -0.000004986 10 1 -0.000012185 0.000001999 -0.000002137 11 6 -0.000146400 0.000072691 -0.000018618 12 1 -0.000016871 -0.000043306 0.000103173 13 1 0.000010547 -0.000102128 -0.000064815 14 1 0.000167003 0.000057572 0.000018015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167003 RMS 0.000056833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177479 RMS 0.000035041 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.51D-05 DEPred=-3.67D-05 R= 4.11D-01 Trust test= 4.11D-01 RLast= 2.56D-01 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00035 0.00697 0.01881 0.02219 0.02580 Eigenvalues --- 0.03615 0.05054 0.05675 0.05681 0.05706 Eigenvalues --- 0.05715 0.11078 0.12018 0.15649 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16026 Eigenvalues --- 0.16227 0.18243 0.25869 0.27164 0.31831 Eigenvalues --- 0.31841 0.32295 0.33606 0.33615 0.33636 Eigenvalues --- 0.33645 0.33953 0.33987 0.34102 0.44356 Eigenvalues --- 0.57296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.21770066D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04575 0.16564 -0.43603 0.05315 0.17149 Iteration 1 RMS(Cart)= 0.00233765 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07153 0.00004 0.00002 0.00010 0.00012 2.07165 R2 2.07339 -0.00002 0.00002 -0.00007 -0.00006 2.07333 R3 2.07952 0.00001 0.00003 0.00000 0.00003 2.07955 R4 2.84502 -0.00005 0.00000 -0.00014 -0.00014 2.84489 R5 2.07983 0.00003 -0.00001 0.00011 0.00010 2.07993 R6 2.83101 -0.00003 -0.00002 -0.00013 -0.00015 2.83086 R7 2.89595 0.00000 0.00000 0.00002 0.00002 2.89597 R8 2.83089 -0.00005 -0.00005 -0.00004 -0.00008 2.83081 R9 1.92738 -0.00001 -0.00001 -0.00002 -0.00002 1.92736 R10 2.08009 0.00000 0.00002 0.00000 0.00002 2.08011 R11 2.84488 0.00003 -0.00006 0.00013 0.00006 2.84494 R12 2.07928 0.00011 0.00039 -0.00004 0.00035 2.07963 R13 2.07141 0.00012 0.00043 -0.00005 0.00038 2.07179 R14 2.07250 0.00018 0.00049 0.00013 0.00062 2.07311 A1 1.89250 0.00000 0.00001 -0.00002 -0.00002 1.89248 A2 1.87996 0.00001 -0.00002 0.00004 0.00002 1.87998 A3 1.93690 -0.00001 -0.00006 -0.00007 -0.00013 1.93677 A4 1.86258 0.00000 0.00003 0.00002 0.00005 1.86263 A5 1.93924 0.00001 0.00005 0.00007 0.00012 1.93936 A6 1.94962 -0.00001 0.00000 -0.00004 -0.00004 1.94958 A7 1.96377 -0.00002 -0.00004 -0.00007 -0.00010 1.96367 A8 2.03634 0.00004 0.00015 0.00027 0.00042 2.03676 A9 2.13168 0.00004 -0.00006 0.00026 0.00020 2.13188 A10 2.08048 -0.00002 -0.00010 -0.00022 -0.00032 2.08016 A11 2.04894 -0.00002 0.00008 -0.00021 -0.00014 2.04881 A12 2.01391 -0.00001 -0.00008 0.00009 0.00001 2.01392 A13 2.01391 -0.00003 0.00004 -0.00013 -0.00009 2.01382 A14 2.04861 -0.00001 -0.00009 -0.00002 -0.00011 2.04850 A15 2.13171 0.00001 0.00028 0.00007 0.00035 2.13205 A16 2.07978 -0.00001 0.00016 -0.00008 0.00008 2.07985 A17 2.03761 -0.00001 -0.00017 -0.00019 -0.00037 2.03725 A18 1.96360 0.00001 -0.00010 0.00014 0.00003 1.96363 A19 1.94919 0.00001 -0.00002 0.00019 0.00017 1.94936 A20 1.93629 0.00003 -0.00011 0.00033 0.00021 1.93651 A21 1.93999 -0.00001 -0.00028 0.00004 -0.00024 1.93975 A22 1.87983 -0.00002 0.00023 -0.00018 0.00005 1.87987 A23 1.86309 -0.00001 0.00000 -0.00022 -0.00022 1.86288 A24 1.89242 -0.00001 0.00021 -0.00019 0.00002 1.89244 D1 1.26108 0.00001 0.00125 0.00088 0.00214 1.26322 D2 -2.52517 0.00000 0.00123 0.00078 0.00201 -2.52317 D3 -1.32310 0.00001 0.00127 0.00099 0.00226 -1.32084 D4 -0.84606 0.00001 0.00126 0.00091 0.00217 -0.84389 D5 1.65087 0.00000 0.00123 0.00080 0.00204 1.65291 D6 2.85294 0.00002 0.00127 0.00102 0.00229 2.85523 D7 -2.92386 0.00000 0.00119 0.00086 0.00205 -2.92181 D8 -0.42693 0.00000 0.00117 0.00076 0.00192 -0.42501 D9 0.77514 0.00001 0.00120 0.00097 0.00217 0.77732 D10 -2.45052 0.00001 -0.00006 0.00002 -0.00004 -2.45056 D11 0.00183 0.00001 -0.00005 -0.00002 -0.00007 0.00176 D12 2.55942 -0.00001 -0.00044 -0.00012 -0.00056 2.55886 D13 0.00164 -0.00003 -0.00056 -0.00052 -0.00108 0.00055 D14 0.00067 -0.00001 -0.00039 -0.00006 -0.00046 0.00022 D15 -2.55711 -0.00003 -0.00051 -0.00046 -0.00097 -2.55809 D16 -0.00189 -0.00001 -0.00008 -0.00018 -0.00026 -0.00215 D17 2.45102 -0.00001 -0.00030 -0.00032 -0.00063 2.45039 D18 -0.79605 0.00000 0.00549 0.00044 0.00594 -0.79011 D19 1.30133 0.00001 0.00570 0.00056 0.00626 1.30758 D20 -2.87472 0.00001 0.00570 0.00057 0.00626 -2.86846 D21 0.40673 -0.00001 0.00549 0.00031 0.00581 0.41254 D22 2.50411 0.00000 0.00570 0.00043 0.00612 2.51023 D23 -1.67194 0.00000 0.00570 0.00043 0.00613 -1.66581 D24 2.90394 -0.00001 0.00539 0.00010 0.00549 2.90943 D25 -1.28188 0.00000 0.00559 0.00022 0.00581 -1.27607 D26 0.82526 0.00000 0.00559 0.00022 0.00581 0.83108 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008579 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-1.982501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492764 -0.941967 0.241582 2 1 0 -1.490907 -1.784573 -0.459717 3 1 0 -2.532239 -0.717872 0.511828 4 1 0 -0.990195 -1.272246 1.163172 5 6 0 -0.817340 0.261350 -0.360253 6 1 0 -1.424344 0.736224 -1.146045 7 7 0 -0.024662 1.124937 0.572462 8 6 0 0.706401 0.361762 -0.489195 9 1 0 -0.104258 2.129112 0.412702 10 1 0 1.105964 0.903278 -1.360260 11 6 0 1.624143 -0.736762 -0.022868 12 1 0 1.337950 -1.111089 0.971645 13 1 0 1.604382 -1.585210 -0.716926 14 1 0 2.658304 -0.380054 0.059447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096271 0.000000 3 H 1.097160 1.779361 0.000000 4 H 1.100449 1.773968 1.763372 0.000000 5 C 1.505449 2.156244 2.158769 2.168552 0.000000 6 H 2.178650 2.613407 2.467867 3.091103 1.100649 7 N 2.556736 3.417677 3.112486 2.650977 1.498025 8 C 2.658961 3.071773 3.557591 2.877280 1.532480 9 H 3.374724 4.242740 3.743025 3.594068 2.143474 10 H 3.567102 3.844380 4.401064 3.936305 2.260793 11 C 3.134829 3.315461 4.190676 2.920308 2.659115 12 H 2.928231 3.241112 3.917195 2.341563 2.881460 13 H 3.305270 3.112348 4.401562 3.219401 3.066225 14 H 4.192885 4.411140 5.221159 3.914813 3.559163 6 7 8 9 10 6 H 0.000000 7 N 2.250216 0.000000 8 C 2.260918 1.498000 0.000000 9 H 2.472338 1.019915 2.143389 0.000000 10 H 2.544849 2.250081 1.100747 2.471984 0.000000 11 C 3.567140 2.557126 1.505478 3.374956 2.178728 12 H 3.940487 2.648748 2.168454 3.590443 3.090189 13 H 3.840102 3.414850 2.156138 4.241663 2.618181 14 H 4.400829 3.118731 2.158986 3.748660 2.464197 11 12 13 14 11 C 0.000000 12 H 1.100491 0.000000 13 H 1.096345 1.773992 0.000000 14 H 1.097044 1.763477 1.779300 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567238 -0.804930 -0.107252 2 1 0 1.561313 -1.636064 0.607585 3 1 0 2.608925 -0.515684 -0.294293 4 1 0 1.166861 -1.180652 -1.060939 5 6 0 0.766255 0.358775 0.412933 6 1 0 1.272474 0.883862 1.237222 7 7 0 0.000329 1.154624 -0.599026 8 6 0 -0.766225 0.359015 0.412608 9 1 0 0.000361 2.163974 -0.452598 10 1 0 -1.272374 0.884571 1.236773 11 6 0 -1.567591 -0.804623 -0.107224 12 1 0 -1.174680 -1.172643 -1.067049 13 1 0 -1.551029 -1.640242 0.602310 14 1 0 -2.612219 -0.518907 -0.282218 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4213120 4.4545169 3.3682523 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 119.2016555937 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Reactant\aoz15_extension_reactant_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000075 0.000000 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) = 0.246023645976E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-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 6 -0.000019722 0.000026215 -0.000008810 2 1 0.000006084 -0.000012837 -0.000006787 3 1 0.000002589 -0.000009365 -0.000009699 4 1 -0.000001131 0.000002744 0.000005568 5 6 0.000021656 -0.000052768 0.000067560 6 1 -0.000007036 0.000024231 -0.000018698 7 7 0.000007304 0.000013833 -0.000003826 8 6 0.000034310 -0.000008047 -0.000026938 9 1 -0.000006307 0.000000931 0.000005010 10 1 -0.000004973 -0.000005101 0.000004016 11 6 -0.000060144 0.000017600 -0.000015765 12 1 0.000002889 -0.000000471 -0.000000072 13 1 0.000005636 -0.000001530 0.000009421 14 1 0.000018844 0.000004566 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067560 RMS 0.000020399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036986 RMS 0.000009242 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.90D-07 DEPred=-1.98D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00035 0.00618 0.01873 0.02282 0.02569 Eigenvalues --- 0.03235 0.05034 0.05650 0.05681 0.05701 Eigenvalues --- 0.05711 0.10963 0.12018 0.15139 0.15901 Eigenvalues --- 0.15973 0.15997 0.16000 0.16002 0.16015 Eigenvalues --- 0.16055 0.18393 0.25534 0.27369 0.30608 Eigenvalues --- 0.31861 0.32599 0.33142 0.33612 0.33632 Eigenvalues --- 0.33653 0.33886 0.33983 0.34066 0.38589 Eigenvalues --- 0.44374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.41046028D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18802 -0.18457 -0.05275 0.07951 -0.03021 Iteration 1 RMS(Cart)= 0.00041864 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07165 0.00001 0.00003 0.00004 0.00007 2.07172 R2 2.07333 -0.00001 -0.00001 -0.00002 -0.00003 2.07330 R3 2.07955 0.00000 0.00000 0.00001 0.00002 2.07956 R4 2.84489 -0.00001 -0.00003 -0.00002 -0.00005 2.84484 R5 2.07993 0.00003 0.00002 0.00009 0.00011 2.08004 R6 2.83086 0.00001 -0.00002 0.00000 -0.00002 2.83084 R7 2.89597 0.00000 -0.00001 -0.00002 -0.00003 2.89594 R8 2.83081 0.00000 0.00000 0.00005 0.00005 2.83086 R9 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 R10 2.08011 -0.00001 0.00000 -0.00003 -0.00002 2.08009 R11 2.84494 -0.00004 0.00003 -0.00016 -0.00013 2.84481 R12 2.07963 0.00000 0.00009 -0.00003 0.00006 2.07969 R13 2.07179 0.00000 0.00010 -0.00005 0.00005 2.07184 R14 2.07311 0.00002 0.00014 0.00003 0.00017 2.07328 A1 1.89248 0.00000 0.00000 -0.00003 -0.00004 1.89244 A2 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A3 1.93677 0.00000 -0.00002 -0.00003 -0.00005 1.93672 A4 1.86263 0.00000 0.00001 0.00002 0.00003 1.86265 A5 1.93936 0.00001 0.00002 0.00007 0.00009 1.93945 A6 1.94958 0.00000 -0.00001 -0.00001 -0.00001 1.94957 A7 1.96367 0.00000 -0.00002 -0.00001 -0.00003 1.96363 A8 2.03676 0.00001 0.00010 0.00015 0.00026 2.03702 A9 2.13188 0.00002 0.00002 0.00011 0.00013 2.13201 A10 2.08016 -0.00001 -0.00006 -0.00009 -0.00014 2.08001 A11 2.04881 -0.00002 -0.00004 -0.00016 -0.00019 2.04861 A12 2.01392 0.00001 0.00001 -0.00005 -0.00004 2.01388 A13 2.01382 0.00000 -0.00001 0.00011 0.00010 2.01392 A14 2.04850 0.00000 -0.00004 0.00000 -0.00004 2.04846 A15 2.13205 -0.00001 0.00005 -0.00007 -0.00003 2.13203 A16 2.07985 0.00000 0.00003 0.00006 0.00009 2.07994 A17 2.03725 0.00000 -0.00007 -0.00005 -0.00012 2.03713 A18 1.96363 0.00001 0.00002 0.00004 0.00006 1.96370 A19 1.94936 0.00000 0.00002 0.00000 0.00002 1.94939 A20 1.93651 0.00001 0.00004 0.00009 0.00013 1.93664 A21 1.93975 0.00000 -0.00003 -0.00002 -0.00006 1.93970 A22 1.87987 -0.00001 0.00000 -0.00002 -0.00003 1.87985 A23 1.86288 0.00000 -0.00003 -0.00002 -0.00005 1.86283 A24 1.89244 -0.00001 0.00000 -0.00003 -0.00004 1.89240 D1 1.26322 0.00000 0.00022 0.00078 0.00099 1.26421 D2 -2.52317 0.00000 0.00023 0.00082 0.00105 -2.52212 D3 -1.32084 0.00001 0.00029 0.00095 0.00124 -1.31960 D4 -0.84389 0.00000 0.00023 0.00079 0.00101 -0.84288 D5 1.65291 0.00000 0.00024 0.00083 0.00107 1.65397 D6 2.85523 0.00001 0.00030 0.00097 0.00126 2.85650 D7 -2.92181 0.00000 0.00020 0.00073 0.00093 -2.92088 D8 -0.42501 0.00000 0.00021 0.00077 0.00098 -0.42403 D9 0.77732 0.00001 0.00028 0.00090 0.00118 0.77850 D10 -2.45056 0.00001 -0.00004 0.00021 0.00018 -2.45038 D11 0.00176 0.00001 0.00000 0.00029 0.00029 0.00205 D12 2.55886 -0.00001 -0.00018 -0.00023 -0.00041 2.55846 D13 0.00055 -0.00001 -0.00024 -0.00019 -0.00043 0.00013 D14 0.00022 0.00000 -0.00011 -0.00009 -0.00020 0.00002 D15 -2.55809 0.00000 -0.00016 -0.00005 -0.00022 -2.55831 D16 -0.00215 0.00000 -0.00008 0.00008 0.00000 -0.00215 D17 2.45039 0.00001 -0.00010 0.00018 0.00007 2.45047 D18 -0.79011 0.00000 0.00036 0.00004 0.00040 -0.78971 D19 1.30758 0.00000 0.00040 0.00007 0.00047 1.30806 D20 -2.86846 0.00000 0.00041 0.00007 0.00048 -2.86798 D21 0.41254 0.00000 0.00033 -0.00001 0.00032 0.41286 D22 2.51023 0.00000 0.00038 0.00002 0.00040 2.51063 D23 -1.66581 0.00000 0.00038 0.00002 0.00040 -1.66541 D24 2.90943 0.00000 0.00032 0.00009 0.00041 2.90984 D25 -1.27607 0.00000 0.00036 0.00012 0.00048 -1.27558 D26 0.83108 0.00000 0.00037 0.00012 0.00049 0.83157 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-4.344363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5054 -DE/DX = 0.0 ! ! R5 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(5,7) 1.498 -DE/DX = 0.0 ! ! R7 R(5,8) 1.5325 -DE/DX = 0.0 ! ! R8 R(7,8) 1.498 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0199 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1007 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5055 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1005 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0963 -DE/DX = 0.0 ! ! R14 R(11,14) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4311 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.715 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.9687 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.7206 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1171 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.7029 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5097 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.6977 -DE/DX = 0.0 ! ! A9 A(1,5,8) 122.1477 -DE/DX = 0.0 ! ! A10 A(6,5,7) 119.1841 -DE/DX = 0.0 ! ! A11 A(6,5,8) 117.3879 -DE/DX = 0.0 ! ! A12 A(5,7,9) 115.389 -DE/DX = 0.0 ! ! A13 A(8,7,9) 115.3834 -DE/DX = 0.0 ! ! A14 A(5,8,10) 117.3703 -DE/DX = 0.0 ! ! A15 A(5,8,11) 122.1577 -DE/DX = 0.0 ! ! A16 A(7,8,10) 119.1668 -DE/DX = 0.0 ! ! A17 A(7,8,11) 116.7257 -DE/DX = 0.0 ! ! A18 A(10,8,11) 112.5079 -DE/DX = 0.0 ! ! A19 A(8,11,12) 111.6903 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.9536 -DE/DX = 0.0 ! ! A21 A(8,11,14) 111.1396 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.7087 -DE/DX = 0.0 ! ! A23 A(12,11,14) 106.7349 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.4287 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 72.377 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -144.5668 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -75.6786 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.3516 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 94.7046 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 163.5928 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -167.4074 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -24.3513 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 44.537 -DE/DX = 0.0 ! ! D10 D(1,5,7,9) -140.4066 -DE/DX = 0.0 ! ! D11 D(6,5,7,9) 0.1011 -DE/DX = 0.0 ! ! D12 D(1,5,8,10) 146.6119 -DE/DX = 0.0 ! ! D13 D(1,5,8,11) 0.0318 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 0.0126 -DE/DX = 0.0 ! ! D15 D(6,5,8,11) -146.5676 -DE/DX = 0.0 ! ! D16 D(9,7,8,10) -0.1233 -DE/DX = 0.0 ! ! D17 D(9,7,8,11) 140.3973 -DE/DX = 0.0 ! ! D18 D(5,8,11,12) -45.2699 -DE/DX = 0.0 ! ! D19 D(5,8,11,13) 74.919 -DE/DX = 0.0 ! ! D20 D(5,8,11,14) -164.3505 -DE/DX = 0.0 ! ! D21 D(7,8,11,12) 23.6367 -DE/DX = 0.0 ! ! D22 D(7,8,11,13) 143.8256 -DE/DX = 0.0 ! ! D23 D(7,8,11,14) -95.4439 -DE/DX = 0.0 ! ! D24 D(10,8,11,12) 166.6979 -DE/DX = 0.0 ! ! D25 D(10,8,11,13) -73.1132 -DE/DX = 0.0 ! ! D26 D(10,8,11,14) 47.6173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492764 -0.941967 0.241582 2 1 0 -1.490907 -1.784573 -0.459717 3 1 0 -2.532239 -0.717872 0.511828 4 1 0 -0.990195 -1.272246 1.163172 5 6 0 -0.817340 0.261350 -0.360253 6 1 0 -1.424344 0.736224 -1.146045 7 7 0 -0.024662 1.124937 0.572462 8 6 0 0.706401 0.361762 -0.489195 9 1 0 -0.104258 2.129112 0.412702 10 1 0 1.105964 0.903278 -1.360260 11 6 0 1.624143 -0.736762 -0.022868 12 1 0 1.337950 -1.111089 0.971645 13 1 0 1.604382 -1.585210 -0.716926 14 1 0 2.658304 -0.380054 0.059447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096271 0.000000 3 H 1.097160 1.779361 0.000000 4 H 1.100449 1.773968 1.763372 0.000000 5 C 1.505449 2.156244 2.158769 2.168552 0.000000 6 H 2.178650 2.613407 2.467867 3.091103 1.100649 7 N 2.556736 3.417677 3.112486 2.650977 1.498025 8 C 2.658961 3.071773 3.557591 2.877280 1.532480 9 H 3.374724 4.242740 3.743025 3.594068 2.143474 10 H 3.567102 3.844380 4.401064 3.936305 2.260793 11 C 3.134829 3.315461 4.190676 2.920308 2.659115 12 H 2.928231 3.241112 3.917195 2.341563 2.881460 13 H 3.305270 3.112348 4.401562 3.219401 3.066225 14 H 4.192885 4.411140 5.221159 3.914813 3.559163 6 7 8 9 10 6 H 0.000000 7 N 2.250216 0.000000 8 C 2.260918 1.498000 0.000000 9 H 2.472338 1.019915 2.143389 0.000000 10 H 2.544849 2.250081 1.100747 2.471984 0.000000 11 C 3.567140 2.557126 1.505478 3.374956 2.178728 12 H 3.940487 2.648748 2.168454 3.590443 3.090189 13 H 3.840102 3.414850 2.156138 4.241663 2.618181 14 H 4.400829 3.118731 2.158986 3.748660 2.464197 11 12 13 14 11 C 0.000000 12 H 1.100491 0.000000 13 H 1.096345 1.773992 0.000000 14 H 1.097044 1.763477 1.779300 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567238 -0.804930 -0.107252 2 1 0 1.561313 -1.636064 0.607585 3 1 0 2.608925 -0.515684 -0.294293 4 1 0 1.166861 -1.180652 -1.060939 5 6 0 0.766255 0.358775 0.412933 6 1 0 1.272474 0.883862 1.237222 7 7 0 0.000329 1.154624 -0.599026 8 6 0 -0.766225 0.359015 0.412608 9 1 0 0.000361 2.163974 -0.452598 10 1 0 -1.272374 0.884571 1.236773 11 6 0 -1.567591 -0.804623 -0.107224 12 1 0 -1.174680 -1.172643 -1.067049 13 1 0 -1.551029 -1.640242 0.602310 14 1 0 -2.612219 -0.518907 -0.282218 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4213120 4.4545169 3.3682523 ********************************************************************** 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 -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70839 Alpha occ. eigenvalues -- -0.66561 -0.54054 -0.53092 -0.53067 -0.49513 Alpha occ. eigenvalues -- -0.48599 -0.45452 -0.43255 -0.40737 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 Alpha virt. eigenvalues -- 0.19733 0.20270 0.21519 0.21675 0.21696 Alpha virt. eigenvalues -- 0.22295 0.23985 0.24989 0.25523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70839 1 1 C 1S 0.12834 0.44371 0.47708 0.22151 0.20700 2 1PX -0.05739 -0.02547 0.00442 0.09515 0.09731 3 1PY 0.05927 0.00591 0.04745 -0.10665 -0.23927 4 1PZ 0.00941 0.02283 0.02740 -0.08627 -0.10029 5 2 H 1S 0.04373 0.20957 0.20712 0.11624 0.16505 6 3 H 1S 0.04263 0.18904 0.22358 0.14433 0.12424 7 4 H 1S 0.06060 0.19909 0.18685 0.14670 0.16682 8 5 C 1S 0.40897 0.17145 0.27917 -0.32390 -0.37760 9 1PX -0.16358 0.08934 0.17558 0.14219 -0.17608 10 1PY 0.08381 -0.20864 -0.08243 -0.01869 -0.12743 11 1PZ -0.09644 0.02032 -0.03196 -0.17073 -0.05773 12 6 H 1S 0.13211 0.06374 0.13683 -0.19015 -0.29155 13 7 N 1S 0.61478 -0.35686 -0.00014 0.40486 -0.00008 14 1PX -0.00006 -0.00001 0.11391 0.00004 -0.25211 15 1PY -0.06542 -0.15206 -0.00008 0.28432 -0.00015 16 1PZ 0.23384 -0.05535 0.00000 -0.14429 0.00000 17 8 C 1S 0.40896 0.17157 -0.27909 -0.32382 0.37763 18 1PX 0.16366 -0.08950 0.17552 -0.14216 -0.17584 19 1PY 0.08377 -0.20869 0.08225 -0.01863 0.12744 20 1PZ -0.09637 0.02032 0.03196 -0.17075 0.05747 21 9 H 1S 0.21444 -0.20115 -0.00009 0.29569 -0.00013 22 10 H 1S 0.13212 0.06377 -0.13678 -0.19009 0.29138 23 11 C 1S 0.12829 0.44400 -0.47686 0.22143 -0.20702 24 1PX 0.05739 0.02547 0.00438 -0.09516 0.09747 25 1PY 0.05923 0.00593 -0.04742 -0.10661 0.23930 26 1PZ 0.00940 0.02286 -0.02735 -0.08623 0.10013 27 12 H 1S 0.06055 0.19894 -0.18697 0.14680 -0.16648 28 13 H 1S 0.04385 0.20980 -0.20673 0.11617 -0.16540 29 14 H 1S 0.04250 0.18931 -0.22360 0.14412 -0.12430 6 7 8 9 10 O O O O O Eigenvalues -- -0.66561 -0.54054 -0.53092 -0.53067 -0.49513 1 1 C 1S 0.02190 -0.00788 -0.01256 -0.01112 -0.03313 2 1PX 0.14355 -0.30893 -0.20766 0.01896 0.50683 3 1PY 0.01210 -0.30145 0.35881 -0.16588 0.11396 4 1PZ 0.14229 0.19058 0.16177 0.40204 -0.04642 5 2 H 1S 0.06421 0.24635 -0.12519 0.26391 -0.10306 6 3 H 1S 0.08439 -0.28484 -0.09898 -0.07267 0.36530 7 4 H 1S -0.10461 0.03275 -0.13562 -0.20241 -0.13607 8 5 C 1S 0.07282 -0.00052 0.07870 -0.01112 -0.07075 9 1PX 0.23372 -0.20014 0.26445 0.05593 0.01329 10 1PY 0.11363 -0.18634 -0.32263 -0.09479 0.16930 11 1PZ 0.34077 0.13341 -0.13407 0.29317 0.12894 12 6 H 1S 0.30250 -0.06261 -0.04845 0.13927 0.10365 13 7 N 1S -0.06110 -0.00086 0.13532 0.00150 -0.00065 14 1PX -0.00003 -0.00104 0.00396 -0.38996 -0.07056 15 1PY 0.47166 0.21740 0.08096 0.00000 0.00079 16 1PZ -0.01685 -0.05937 -0.28184 -0.00284 0.00012 17 8 C 1S 0.07304 -0.00031 0.07859 0.01267 0.07110 18 1PX -0.23391 0.20035 -0.26560 0.04958 0.01201 19 1PY 0.11385 -0.18626 -0.32451 0.08930 -0.16817 20 1PZ 0.34070 0.13171 -0.12826 -0.29668 -0.12821 21 9 H 1S 0.29161 0.15969 0.10096 0.00043 0.00043 22 10 H 1S 0.30267 -0.06355 -0.04571 -0.13991 -0.10219 23 11 C 1S 0.02177 -0.00783 -0.01276 0.01093 0.03311 24 1PX -0.14350 0.31033 0.20778 0.02129 0.50854 25 1PY 0.01242 -0.30091 0.35532 0.17433 -0.11312 26 1PZ 0.14231 0.18867 0.16969 -0.39929 0.04123 27 12 H 1S -0.10453 0.03045 -0.13929 0.20157 0.13658 28 13 H 1S 0.06266 0.24761 -0.12003 -0.26621 0.10381 29 14 H 1S 0.08555 -0.28400 -0.10071 0.06869 -0.36623 11 12 13 14 15 O O O O O Eigenvalues -- -0.48599 -0.45452 -0.43255 -0.40737 -0.35614 1 1 C 1S 0.00561 0.04724 -0.00630 -0.01598 0.04779 2 1PX 0.25657 -0.02069 0.11875 -0.17372 -0.11840 3 1PY -0.04237 0.41125 -0.05723 -0.16551 0.05197 4 1PZ 0.43016 0.14800 0.31641 0.05117 0.08810 5 2 H 1S 0.23463 -0.14327 0.19833 0.12966 0.04739 6 3 H 1S 0.11817 0.07317 0.03024 -0.19144 -0.07609 7 4 H 1S -0.33768 -0.16623 -0.22552 0.06304 -0.02771 8 5 C 1S -0.04147 -0.02043 -0.00402 -0.05343 -0.00691 9 1PX -0.05498 0.07660 -0.08228 0.38967 0.15926 10 1PY -0.00619 -0.38312 0.09657 0.26793 0.11925 11 1PZ -0.09582 -0.12985 -0.30502 -0.08078 -0.27221 12 6 H 1S -0.10589 -0.22042 -0.19047 0.20071 -0.10059 13 7 N 1S 0.11716 -0.00010 0.00000 0.19272 -0.32538 14 1PX 0.00011 -0.26148 0.53932 -0.00011 -0.00011 15 1PY -0.21863 0.00009 -0.00011 -0.32607 0.21555 16 1PZ 0.02217 -0.00003 0.00004 -0.13139 0.71227 17 8 C 1S -0.04064 0.02043 0.00402 -0.05346 -0.00693 18 1PX 0.05499 0.07656 -0.08282 -0.38950 -0.15915 19 1PY -0.00803 0.38322 -0.09615 0.26822 0.11927 20 1PZ -0.09631 0.12985 0.30505 -0.08094 -0.27229 21 9 H 1S -0.14095 0.00004 -0.00005 -0.23895 0.14676 22 10 H 1S -0.10641 0.22055 0.19081 0.20067 -0.10064 23 11 C 1S 0.00596 -0.04719 0.00633 -0.01605 0.04783 24 1PX -0.25097 -0.02069 0.11919 0.17317 0.11825 25 1PY -0.04384 -0.41122 0.05709 -0.16554 0.05209 26 1PZ 0.43072 -0.14819 -0.31711 0.05183 0.08796 27 12 H 1S -0.33669 0.16494 0.22723 0.06032 -0.02865 28 13 H 1S 0.23256 0.14481 -0.19658 0.13173 0.04775 29 14 H 1S 0.11818 -0.07333 -0.03368 -0.19066 -0.07546 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 1 1 C 1S -0.01644 0.03043 -0.06465 0.16388 -0.15110 2 1PX 0.00780 -0.02193 0.13732 -0.22591 0.20554 3 1PY -0.02975 0.02440 -0.15379 0.35093 -0.32669 4 1PZ -0.00240 0.02324 -0.05158 0.16016 -0.15873 5 2 H 1S -0.08016 -0.08870 -0.05503 0.04643 -0.02524 6 3 H 1S 0.08868 0.00552 -0.09528 0.02791 -0.00688 7 4 H 1S 0.00866 0.04769 0.02718 0.07521 -0.09202 8 5 C 1S 0.09358 -0.19350 -0.21335 -0.14461 0.41082 9 1PX -0.37003 0.10680 0.50063 -0.16763 0.00265 10 1PY -0.34337 -0.24916 -0.25220 0.36373 -0.21625 11 1PZ 0.34498 0.33205 0.08954 0.18938 -0.20802 12 6 H 1S 0.00223 -0.00909 -0.00798 -0.15894 -0.07931 13 7 N 1S 0.00016 0.36483 -0.00014 0.02602 -0.00007 14 1PX 0.45146 -0.00024 0.37564 0.00042 -0.24193 15 1PY -0.00007 -0.09450 -0.00013 0.07717 -0.00008 16 1PZ 0.00029 0.53945 0.00013 -0.11250 -0.00001 17 8 C 1S -0.09368 -0.19343 0.21381 -0.14451 -0.41060 18 1PX -0.36991 -0.10648 0.50037 0.16923 0.00247 19 1PY 0.34328 -0.24913 0.25099 0.36478 0.21580 20 1PZ -0.34489 0.33235 -0.09020 0.18938 0.20767 21 9 H 1S -0.00017 -0.31452 0.00031 -0.15090 0.00020 22 10 H 1S -0.00226 -0.00908 0.00857 -0.15889 0.07948 23 11 C 1S 0.01647 0.03048 0.06409 0.16424 0.15090 24 1PX 0.00781 0.02208 0.13666 0.22648 0.20496 25 1PY 0.02977 0.02458 0.15277 0.35200 0.32647 26 1PZ 0.00224 0.02310 0.05106 0.16033 0.15835 27 12 H 1S -0.00996 0.04826 -0.02709 0.07516 0.09196 28 13 H 1S 0.08078 -0.08834 0.05408 0.04712 0.02598 29 14 H 1S -0.08800 0.00462 0.09581 0.02785 0.00599 21 22 23 24 25 V V V V V Eigenvalues -- 0.19733 0.20270 0.21519 0.21675 0.21696 1 1 C 1S 0.03731 -0.00084 -0.01388 0.02098 -0.02786 2 1PX -0.20702 -0.09399 0.12224 0.33220 0.22152 3 1PY 0.05905 -0.04887 0.25979 0.18419 0.27516 4 1PZ -0.00839 -0.10171 -0.35294 0.20941 -0.27124 5 2 H 1S 0.01287 0.03351 0.44122 -0.01388 0.40857 6 3 H 1S 0.16885 0.09314 -0.24101 -0.35506 -0.31370 7 4 H 1S -0.13105 -0.18353 -0.16638 0.35747 -0.04713 8 5 C 1S -0.32505 -0.22523 -0.02792 -0.11820 0.01864 9 1PX -0.20528 -0.11351 -0.01554 -0.09301 -0.06683 10 1PY -0.08328 -0.20498 -0.04756 -0.05262 -0.06323 11 1PZ -0.15640 -0.29288 0.03082 -0.05454 0.03400 12 6 H 1S 0.45882 0.49709 0.02877 0.15767 0.01877 13 7 N 1S -0.03604 -0.00012 0.03971 -0.05422 0.00455 14 1PX -0.00018 0.01645 0.00001 0.00270 0.03043 15 1PY -0.09092 -0.00047 0.03124 -0.14154 0.01151 16 1PZ 0.05422 0.00035 0.04506 0.01731 -0.00112 17 8 C 1S -0.32692 0.22240 -0.02879 -0.11983 0.00054 18 1PX 0.20591 -0.11175 0.01778 0.08147 -0.08099 19 1PY -0.08488 0.20411 -0.04973 -0.04244 0.07067 20 1PZ -0.15846 0.29173 0.02853 -0.06048 -0.02405 21 9 H 1S 0.11703 0.00055 -0.06399 0.18488 -0.01514 22 10 H 1S 0.46250 -0.49319 0.03261 0.15390 -0.04428 23 11 C 1S 0.03747 0.00128 -0.01385 0.02476 0.02392 24 1PX 0.20827 -0.09337 -0.12662 -0.29345 0.27142 25 1PY 0.05848 0.05064 0.26190 0.13755 -0.29877 26 1PZ -0.00935 0.10023 -0.35296 0.25144 0.23079 27 12 H 1S -0.13167 0.18168 -0.16923 0.36027 -0.00714 28 13 H 1S 0.01085 -0.02969 0.44370 -0.07527 -0.39963 29 14 H 1S 0.17086 -0.09489 -0.24129 -0.30368 0.36203 26 27 28 29 V V V V Eigenvalues -- 0.22295 0.23985 0.24989 0.25523 1 1 C 1S 0.09064 -0.21608 0.39664 0.43621 2 1PX 0.29374 -0.09783 0.02466 0.03685 3 1PY 0.00237 0.07668 -0.08483 -0.09967 4 1PZ 0.29421 -0.00619 -0.09018 -0.12644 5 2 H 1S -0.24499 0.17119 -0.22203 -0.23229 6 3 H 1S -0.28602 0.18881 -0.23414 -0.25870 7 4 H 1S 0.33165 0.10289 -0.30377 -0.38296 8 5 C 1S -0.02324 -0.02273 -0.04668 -0.01055 9 1PX -0.12638 0.09947 0.00206 -0.03326 10 1PY -0.05036 -0.01416 0.06274 0.08508 11 1PZ -0.14216 0.17267 0.12384 0.07418 12 6 H 1S 0.16538 -0.12793 -0.06024 -0.03881 13 7 N 1S 0.00012 -0.09618 -0.05589 0.00000 14 1PX -0.04718 -0.00007 -0.00006 0.01641 15 1PY 0.00017 -0.52182 -0.31353 0.00000 16 1PZ 0.00007 0.06459 0.00191 0.00003 17 8 C 1S 0.02285 -0.02271 -0.04671 0.01059 18 1PX -0.12598 -0.09956 -0.00203 -0.03332 19 1PY 0.04993 -0.01419 0.06281 -0.08494 20 1PZ 0.14198 0.17266 0.12388 -0.07408 21 9 H 1S -0.00024 0.57001 0.32876 -0.00001 22 10 H 1S -0.16473 -0.12794 -0.06023 0.03870 23 11 C 1S -0.09104 -0.21635 0.39708 -0.43561 24 1PX 0.29114 0.09782 -0.02435 0.03746 25 1PY 0.00037 0.07689 -0.08501 0.09911 26 1PZ -0.29601 -0.00655 -0.09066 0.12622 27 12 H 1S -0.33100 0.10295 -0.30476 0.38235 28 13 H 1S 0.24428 0.17112 -0.22249 0.23240 29 14 H 1S 0.28669 0.18930 -0.23357 0.25812 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07926 2 1PX 0.02535 1.12687 3 1PY -0.03882 0.06923 1.07795 4 1PZ -0.01602 0.03727 -0.02766 1.16566 5 2 H 1S 0.50467 -0.01871 -0.62273 0.56860 0.84842 6 3 H 1S 0.50219 0.79728 0.25053 -0.12762 0.02140 7 4 H 1S 0.49508 -0.32991 -0.27335 -0.73045 0.02662 8 5 C 1S 0.22854 -0.27311 0.37705 0.15512 -0.00829 9 1PX 0.20997 -0.11893 0.31747 0.13219 -0.00146 10 1PY -0.33106 0.33596 -0.38372 -0.22788 -0.01609 11 1PZ -0.16856 0.15523 -0.25177 -0.00351 0.02382 12 6 H 1S -0.01407 0.00950 -0.03022 -0.02096 0.00720 13 7 N 1S -0.02169 0.02104 -0.02980 0.01591 0.03115 14 1PX -0.01394 0.00366 -0.02858 0.01462 0.06003 15 1PY 0.01781 -0.01238 0.01744 0.00248 -0.02298 16 1PZ 0.02684 -0.01420 0.00756 0.03701 0.04520 17 8 C 1S 0.00251 0.01427 0.01949 -0.00302 -0.01482 18 1PX -0.00821 0.03787 -0.00111 -0.01932 -0.02779 19 1PY 0.02468 -0.02579 0.02298 0.01218 0.00670 20 1PZ -0.01300 0.02775 -0.01470 -0.00983 -0.00500 21 9 H 1S 0.03517 -0.03861 0.04955 0.00080 -0.02013 22 10 H 1S 0.02290 -0.02714 0.03220 0.01366 0.00489 23 11 C 1S -0.01609 0.01142 -0.00271 0.00663 0.00321 24 1PX -0.01135 0.00229 -0.00587 0.00588 0.00798 25 1PY -0.00276 0.00589 -0.01693 -0.00742 0.00383 26 1PZ 0.00658 -0.00596 -0.00751 -0.01624 0.00215 27 12 H 1S -0.00102 -0.00787 -0.00120 -0.00168 0.00290 28 13 H 1S 0.00319 -0.00807 0.00377 0.00233 0.00508 29 14 H 1S 0.00514 -0.00024 -0.00164 -0.00415 -0.00255 6 7 8 9 10 6 3 H 1S 0.84651 7 4 H 1S 0.03064 0.82945 8 5 C 1S -0.00739 0.01855 1.08752 9 1PX 0.01813 -0.00659 0.06674 0.95514 10 1PY 0.00860 0.00727 -0.01144 0.06977 1.01091 11 1PZ -0.00655 -0.01451 0.09615 -0.04188 0.03759 12 6 H 1S -0.00934 0.06221 0.56767 0.35758 0.40341 13 7 N 1S 0.00037 -0.01005 0.10485 -0.07262 0.15978 14 1PX -0.01233 -0.02202 0.27954 -0.04313 0.39776 15 1PY -0.00039 0.00286 -0.15867 0.09002 -0.10460 16 1PZ -0.00821 -0.02985 0.22142 -0.13888 0.36764 17 8 C 1S 0.03750 -0.00404 0.18306 -0.38402 -0.09817 18 1PX 0.06695 -0.00535 0.38398 -0.64548 -0.19782 19 1PY -0.02745 0.00506 -0.09831 0.19812 0.14665 20 1PZ 0.02319 -0.00627 0.07987 -0.18983 -0.06193 21 9 H 1S 0.00187 0.01129 0.00826 -0.02011 -0.04078 22 10 H 1S -0.00910 0.00445 -0.01060 0.02627 0.01751 23 11 C 1S 0.00506 -0.00087 0.00251 0.00824 0.02469 24 1PX 0.00011 0.00821 -0.01422 0.03786 0.02577 25 1PY -0.00166 -0.00128 0.01947 0.00113 0.02300 26 1PZ -0.00400 -0.00183 -0.00309 0.01933 0.01217 27 12 H 1S 0.00043 0.02634 -0.00370 0.00469 0.00487 28 13 H 1S -0.00257 0.00310 -0.01512 0.02833 0.00689 29 14 H 1S 0.00419 0.00036 0.03742 -0.06680 -0.02742 11 12 13 14 15 11 1PZ 0.99478 12 6 H 1S 0.59386 0.87158 13 7 N 1S -0.22518 0.03134 1.69602 14 1PX -0.48742 -0.03560 0.00007 1.18569 15 1PY 0.24461 -0.02223 -0.09498 -0.00003 1.17022 16 1PZ -0.32228 -0.06734 -0.37290 -0.00001 0.19989 17 8 C 1S 0.07972 -0.01062 0.10487 -0.27972 -0.15865 18 1PX 0.18953 -0.02628 0.07277 -0.04349 -0.09016 19 1PY -0.06195 0.01753 0.15970 -0.39784 -0.10444 20 1PZ 0.12372 -0.02063 -0.22517 0.48767 0.24449 21 9 H 1S 0.04990 -0.03012 0.41744 0.00003 0.84285 22 10 H 1S -0.02061 -0.00325 0.03132 0.03561 -0.02223 23 11 C 1S -0.01302 0.02287 -0.02170 0.01397 0.01783 24 1PX -0.02776 0.02710 -0.02105 0.00374 0.01238 25 1PY -0.01468 0.03221 -0.02982 0.02860 0.01749 26 1PZ -0.00977 0.01371 0.01607 -0.01467 0.00240 27 12 H 1S -0.00599 0.00435 -0.01017 0.02247 0.00295 28 13 H 1S -0.00518 0.00499 0.03100 -0.05995 -0.02284 29 14 H 1S 0.02312 -0.00908 0.00071 0.01173 -0.00066 16 17 18 19 20 16 1PZ 1.37379 17 8 C 1S 0.22131 1.08752 18 1PX 0.13907 -0.06679 0.95504 19 1PY 0.36735 -0.01140 -0.06975 1.01095 20 1PZ -0.32207 0.09610 0.04188 0.03756 0.99480 21 9 H 1S 0.21713 0.00824 0.02007 -0.04074 0.04990 22 10 H 1S -0.06735 0.56760 -0.35755 0.40370 0.59375 23 11 C 1S 0.02689 0.22855 -0.21004 -0.33100 -0.16850 24 1PX 0.01418 0.27320 -0.11908 -0.33592 -0.15514 25 1PY 0.00761 0.37710 -0.31760 -0.38372 -0.25176 26 1PZ 0.03693 0.15498 -0.13220 -0.22765 -0.00340 27 12 H 1S -0.03034 0.01858 0.00646 0.00742 -0.01475 28 13 H 1S 0.04512 -0.00808 0.00162 -0.01613 0.02377 29 14 H 1S -0.00770 -0.00763 -0.01814 0.00845 -0.00624 21 22 23 24 25 21 9 H 1S 0.78622 22 10 H 1S -0.03011 0.87160 23 11 C 1S 0.03517 -0.01407 1.07927 24 1PX 0.03859 -0.00954 -0.02538 1.12649 25 1PY 0.04958 -0.03021 -0.03879 -0.06906 1.07792 26 1PZ 0.00068 -0.02097 -0.01607 -0.03726 -0.02777 27 12 H 1S 0.01142 0.06206 0.49505 0.32402 -0.26739 28 13 H 1S -0.02003 0.00767 0.50456 0.02695 -0.62627 29 14 H 1S 0.00162 -0.00965 0.50234 -0.79951 0.24791 26 27 28 29 26 1PZ 1.16611 27 12 H 1S -0.73525 0.82933 28 13 H 1S 0.56440 0.02671 0.84830 29 14 H 1S -0.11825 0.03056 0.02139 0.84667 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07926 2 1PX 0.00000 1.12687 3 1PY 0.00000 0.00000 1.07795 4 1PZ 0.00000 0.00000 0.00000 1.16566 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84842 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.78622 22 10 H 1S 0.00000 0.87160 23 11 C 1S 0.00000 0.00000 1.07927 24 1PX 0.00000 0.00000 0.00000 1.12649 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07792 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 1.16611 27 12 H 1S 0.00000 0.82933 28 13 H 1S 0.00000 0.00000 0.84830 29 14 H 1S 0.00000 0.00000 0.00000 0.84667 Gross orbital populations: 1 1 1 C 1S 1.07926 2 1PX 1.12687 3 1PY 1.07795 4 1PZ 1.16566 5 2 H 1S 0.84842 6 3 H 1S 0.84651 7 4 H 1S 0.82945 8 5 C 1S 1.08752 9 1PX 0.95514 10 1PY 1.01091 11 1PZ 0.99478 12 6 H 1S 0.87158 13 7 N 1S 1.69602 14 1PX 1.18569 15 1PY 1.17022 16 1PZ 1.37379 17 8 C 1S 1.08752 18 1PX 0.95504 19 1PY 1.01095 20 1PZ 0.99480 21 9 H 1S 0.78622 22 10 H 1S 0.87160 23 11 C 1S 1.07927 24 1PX 1.12649 25 1PY 1.07792 26 1PZ 1.16611 27 12 H 1S 0.82933 28 13 H 1S 0.84830 29 14 H 1S 0.84667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.449733 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848421 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846515 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.048354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871578 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 N 5.425725 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.048309 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.786223 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871596 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449799 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 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 0.848296 0.000000 14 H 0.000000 0.846669 Mulliken charges: 1 1 C -0.449733 2 H 0.151579 3 H 0.153485 4 H 0.170552 5 C -0.048354 6 H 0.128422 7 N -0.425725 8 C -0.048309 9 H 0.213777 10 H 0.128404 11 C -0.449799 12 H 0.170666 13 H 0.151704 14 H 0.153331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025883 5 C 0.080068 7 N -0.211948 8 C 0.080095 11 C 0.025901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1179 Z= 1.8828 Tot= 1.8865 N-N= 1.192016555937D+02 E-N=-2.008439896511D+02 KE=-1.853471247539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188798 -1.071699 2 O -0.955790 -0.942318 3 O -0.945291 -0.965000 4 O -0.789993 -0.764374 5 O -0.708385 -0.711838 6 O -0.665612 -0.640251 7 O -0.540536 -0.532089 8 O -0.530919 -0.483056 9 O -0.530669 -0.519297 10 O -0.495132 -0.495125 11 O -0.485994 -0.499844 12 O -0.454519 -0.429887 13 O -0.432554 -0.432273 14 O -0.407372 -0.408034 15 O -0.356137 -0.372271 16 V 0.098744 -0.196818 17 V 0.110602 -0.195643 18 V 0.144373 -0.157216 19 V 0.150354 -0.176381 20 V 0.168905 -0.191576 21 V 0.197331 -0.234098 22 V 0.202701 -0.228334 23 V 0.215189 -0.217315 24 V 0.216751 -0.218670 25 V 0.216957 -0.213647 26 V 0.222951 -0.211837 27 V 0.239851 -0.186412 28 V 0.249892 -0.217278 29 V 0.255227 -0.229339 Total kinetic energy from orbitals=-1.853471247539D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C4H9N1|AOZ15|26-Jan-2018| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,-1.4927643187,-0.9419673877,0.24158 21557|H,-1.49090658,-1.7845734946,-0.4597174563|H,-2.5322392969,-0.717 8723155,0.5118276498|H,-0.9901953093,-1.2722455217,1.1631723651|C,-0.8 173395987,0.2613499165,-0.3602532705|H,-1.4243439336,0.7362241179,-1.1 460447728|N,-0.0246616176,1.1249368125,0.5724621391|C,0.7064014654,0.3 617617936,-0.4891950658|H,-0.1042584196,2.1291122583,0.4127017514|H,1. 1059643679,0.9032775862,-1.3602601982|C,1.6241426377,-0.7367618871,-0. 022867663|H,1.3379500211,-1.1110885619,0.9716445838|H,1.6043818266,-1. 585210378,-0.7169255312|H,2.6583037559,-0.3800539384,0.0594473131||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0246024|RMSD=8.254e-009|RMSF=2.04 0e-005|Dipole=-0.0585848,-0.0605657,-0.7374151|PG=C01 [X(C4H9N1)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:34:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Reactant\aoz15_extension_reactant_from_IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4927643187,-0.9419673877,0.2415821557 H,0,-1.49090658,-1.7845734946,-0.4597174563 H,0,-2.5322392969,-0.7178723155,0.5118276498 H,0,-0.9901953093,-1.2722455217,1.1631723651 C,0,-0.8173395987,0.2613499165,-0.3602532705 H,0,-1.4243439336,0.7362241179,-1.1460447728 N,0,-0.0246616176,1.1249368125,0.5724621391 C,0,0.7064014654,0.3617617936,-0.4891950658 H,0,-0.1042584196,2.1291122583,0.4127017514 H,0,1.1059643679,0.9032775862,-1.3602601982 C,0,1.6241426377,-0.7367618871,-0.022867663 H,0,1.3379500211,-1.1110885619,0.9716445838 H,0,1.6043818266,-1.585210378,-0.7169255312 H,0,2.6583037559,-0.3800539384,0.0594473131 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5054 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.498 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.5325 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.498 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0199 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1007 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5055 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1005 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4311 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.715 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.9687 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.7206 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.1171 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.7029 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5097 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.6977 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 122.1477 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 119.1841 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 117.3879 calculate D2E/DX2 analytically ! ! A12 A(5,7,9) 115.389 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 115.3834 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 117.3703 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 122.1577 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 119.1668 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 116.7257 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 112.5079 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 111.6903 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.9536 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 111.1396 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 107.7087 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 106.7349 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.4287 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 72.377 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -144.5668 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,8) -75.6786 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -48.3516 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 94.7046 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,8) 163.5928 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -167.4074 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -24.3513 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,8) 44.537 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,9) -140.4066 calculate D2E/DX2 analytically ! ! D11 D(6,5,7,9) 0.1011 calculate D2E/DX2 analytically ! ! D12 D(1,5,8,10) 146.6119 calculate D2E/DX2 analytically ! ! D13 D(1,5,8,11) 0.0318 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) 0.0126 calculate D2E/DX2 analytically ! ! D15 D(6,5,8,11) -146.5676 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,10) -0.1233 calculate D2E/DX2 analytically ! ! D17 D(9,7,8,11) 140.3973 calculate D2E/DX2 analytically ! ! D18 D(5,8,11,12) -45.2699 calculate D2E/DX2 analytically ! ! D19 D(5,8,11,13) 74.919 calculate D2E/DX2 analytically ! ! D20 D(5,8,11,14) -164.3505 calculate D2E/DX2 analytically ! ! D21 D(7,8,11,12) 23.6367 calculate D2E/DX2 analytically ! ! D22 D(7,8,11,13) 143.8256 calculate D2E/DX2 analytically ! ! D23 D(7,8,11,14) -95.4439 calculate D2E/DX2 analytically ! ! D24 D(10,8,11,12) 166.6979 calculate D2E/DX2 analytically ! ! D25 D(10,8,11,13) -73.1132 calculate D2E/DX2 analytically ! ! D26 D(10,8,11,14) 47.6173 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 6 0 -1.492764 -0.941967 0.241582 2 1 0 -1.490907 -1.784573 -0.459717 3 1 0 -2.532239 -0.717872 0.511828 4 1 0 -0.990195 -1.272246 1.163172 5 6 0 -0.817340 0.261350 -0.360253 6 1 0 -1.424344 0.736224 -1.146045 7 7 0 -0.024662 1.124937 0.572462 8 6 0 0.706401 0.361762 -0.489195 9 1 0 -0.104258 2.129112 0.412702 10 1 0 1.105964 0.903278 -1.360260 11 6 0 1.624143 -0.736762 -0.022868 12 1 0 1.337950 -1.111089 0.971645 13 1 0 1.604382 -1.585210 -0.716926 14 1 0 2.658304 -0.380054 0.059447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096271 0.000000 3 H 1.097160 1.779361 0.000000 4 H 1.100449 1.773968 1.763372 0.000000 5 C 1.505449 2.156244 2.158769 2.168552 0.000000 6 H 2.178650 2.613407 2.467867 3.091103 1.100649 7 N 2.556736 3.417677 3.112486 2.650977 1.498025 8 C 2.658961 3.071773 3.557591 2.877280 1.532480 9 H 3.374724 4.242740 3.743025 3.594068 2.143474 10 H 3.567102 3.844380 4.401064 3.936305 2.260793 11 C 3.134829 3.315461 4.190676 2.920308 2.659115 12 H 2.928231 3.241112 3.917195 2.341563 2.881460 13 H 3.305270 3.112348 4.401562 3.219401 3.066225 14 H 4.192885 4.411140 5.221159 3.914813 3.559163 6 7 8 9 10 6 H 0.000000 7 N 2.250216 0.000000 8 C 2.260918 1.498000 0.000000 9 H 2.472338 1.019915 2.143389 0.000000 10 H 2.544849 2.250081 1.100747 2.471984 0.000000 11 C 3.567140 2.557126 1.505478 3.374956 2.178728 12 H 3.940487 2.648748 2.168454 3.590443 3.090189 13 H 3.840102 3.414850 2.156138 4.241663 2.618181 14 H 4.400829 3.118731 2.158986 3.748660 2.464197 11 12 13 14 11 C 0.000000 12 H 1.100491 0.000000 13 H 1.096345 1.773992 0.000000 14 H 1.097044 1.763477 1.779300 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567238 -0.804930 -0.107252 2 1 0 1.561313 -1.636064 0.607585 3 1 0 2.608925 -0.515684 -0.294293 4 1 0 1.166861 -1.180652 -1.060939 5 6 0 0.766255 0.358775 0.412933 6 1 0 1.272474 0.883862 1.237222 7 7 0 0.000329 1.154624 -0.599026 8 6 0 -0.766225 0.359015 0.412608 9 1 0 0.000361 2.163974 -0.452598 10 1 0 -1.272374 0.884571 1.236773 11 6 0 -1.567591 -0.804623 -0.107224 12 1 0 -1.174680 -1.172643 -1.067049 13 1 0 -1.551029 -1.640242 0.602310 14 1 0 -2.612219 -0.518907 -0.282218 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4213120 4.4545169 3.3682523 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.961651120337 -1.521097869554 -0.202677353005 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 H2 Shell 2 S 6 bf 5 - 5 2.950453088249 -3.091712649397 1.148168314867 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 H3 Shell 3 S 6 bf 6 - 6 4.930154625127 -0.974502354976 -0.556132294109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 7 - 7 2.205047717651 -2.231109436680 -2.004884536029 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 8 - 11 1.448011474838 0.677986371681 0.780329597106 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 12 - 12 2.404627762382 1.670256532231 2.338011644460 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 N7 Shell 7 SP 6 bf 13 - 16 0.000622512052 2.181924068840 -1.131995514710 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 C8 Shell 8 SP 6 bf 17 - 20 -1.447956182696 0.678439258734 0.779716251648 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 H9 Shell 9 S 6 bf 21 - 21 0.000682139945 4.089318035132 -0.855286974539 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 -2.404439181616 1.671596607614 2.337162637516 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 -2.962316869050 -1.520517806922 -0.202623223181 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 -2.219823264268 -2.215974489916 -2.016429457542 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 -2.931019092179 -3.099608512808 1.138201795593 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 -4.936378640226 -0.980591936713 -0.533314162655 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 119.2016555937 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\Reactant\aoz15_extension_reactant_from_IRC.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) = 0.246023645980E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -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=6.44D-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 -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70839 Alpha occ. eigenvalues -- -0.66561 -0.54054 -0.53092 -0.53067 -0.49513 Alpha occ. eigenvalues -- -0.48599 -0.45452 -0.43255 -0.40737 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 Alpha virt. eigenvalues -- 0.19733 0.20270 0.21519 0.21675 0.21696 Alpha virt. eigenvalues -- 0.22295 0.23985 0.24989 0.25523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70839 1 1 C 1S 0.12834 0.44371 0.47708 0.22151 0.20700 2 1PX -0.05739 -0.02547 0.00442 0.09515 0.09731 3 1PY 0.05927 0.00591 0.04745 -0.10665 -0.23927 4 1PZ 0.00941 0.02283 0.02740 -0.08627 -0.10029 5 2 H 1S 0.04373 0.20957 0.20712 0.11624 0.16505 6 3 H 1S 0.04263 0.18904 0.22358 0.14433 0.12424 7 4 H 1S 0.06060 0.19909 0.18685 0.14670 0.16682 8 5 C 1S 0.40897 0.17145 0.27917 -0.32390 -0.37760 9 1PX -0.16358 0.08934 0.17558 0.14219 -0.17608 10 1PY 0.08381 -0.20864 -0.08243 -0.01869 -0.12743 11 1PZ -0.09644 0.02032 -0.03196 -0.17073 -0.05773 12 6 H 1S 0.13211 0.06374 0.13683 -0.19015 -0.29155 13 7 N 1S 0.61478 -0.35686 -0.00014 0.40486 -0.00008 14 1PX -0.00006 -0.00001 0.11391 0.00004 -0.25211 15 1PY -0.06542 -0.15206 -0.00008 0.28432 -0.00015 16 1PZ 0.23384 -0.05535 0.00000 -0.14429 0.00000 17 8 C 1S 0.40896 0.17157 -0.27909 -0.32382 0.37763 18 1PX 0.16366 -0.08950 0.17552 -0.14216 -0.17584 19 1PY 0.08377 -0.20869 0.08225 -0.01863 0.12744 20 1PZ -0.09637 0.02032 0.03196 -0.17075 0.05747 21 9 H 1S 0.21444 -0.20115 -0.00009 0.29569 -0.00013 22 10 H 1S 0.13212 0.06377 -0.13678 -0.19009 0.29138 23 11 C 1S 0.12829 0.44400 -0.47686 0.22143 -0.20702 24 1PX 0.05739 0.02547 0.00438 -0.09516 0.09747 25 1PY 0.05923 0.00593 -0.04742 -0.10661 0.23930 26 1PZ 0.00940 0.02286 -0.02735 -0.08623 0.10013 27 12 H 1S 0.06055 0.19894 -0.18697 0.14680 -0.16648 28 13 H 1S 0.04385 0.20980 -0.20673 0.11617 -0.16540 29 14 H 1S 0.04250 0.18931 -0.22360 0.14412 -0.12430 6 7 8 9 10 O O O O O Eigenvalues -- -0.66561 -0.54054 -0.53092 -0.53067 -0.49513 1 1 C 1S 0.02190 -0.00788 -0.01256 -0.01112 -0.03313 2 1PX 0.14355 -0.30893 -0.20766 0.01896 0.50683 3 1PY 0.01210 -0.30145 0.35881 -0.16588 0.11396 4 1PZ 0.14229 0.19058 0.16177 0.40204 -0.04642 5 2 H 1S 0.06421 0.24635 -0.12519 0.26391 -0.10306 6 3 H 1S 0.08439 -0.28484 -0.09898 -0.07267 0.36530 7 4 H 1S -0.10461 0.03275 -0.13562 -0.20241 -0.13607 8 5 C 1S 0.07282 -0.00052 0.07870 -0.01112 -0.07075 9 1PX 0.23372 -0.20014 0.26445 0.05593 0.01329 10 1PY 0.11363 -0.18634 -0.32263 -0.09479 0.16930 11 1PZ 0.34077 0.13341 -0.13407 0.29316 0.12894 12 6 H 1S 0.30250 -0.06261 -0.04845 0.13927 0.10365 13 7 N 1S -0.06110 -0.00086 0.13532 0.00150 -0.00065 14 1PX -0.00003 -0.00104 0.00396 -0.38996 -0.07056 15 1PY 0.47166 0.21740 0.08096 0.00000 0.00079 16 1PZ -0.01685 -0.05937 -0.28184 -0.00284 0.00012 17 8 C 1S 0.07304 -0.00031 0.07859 0.01267 0.07110 18 1PX -0.23391 0.20035 -0.26560 0.04958 0.01201 19 1PY 0.11385 -0.18626 -0.32451 0.08930 -0.16817 20 1PZ 0.34070 0.13171 -0.12826 -0.29668 -0.12821 21 9 H 1S 0.29161 0.15969 0.10096 0.00043 0.00043 22 10 H 1S 0.30267 -0.06355 -0.04571 -0.13991 -0.10219 23 11 C 1S 0.02177 -0.00783 -0.01276 0.01093 0.03311 24 1PX -0.14350 0.31033 0.20778 0.02129 0.50854 25 1PY 0.01242 -0.30091 0.35532 0.17433 -0.11312 26 1PZ 0.14231 0.18867 0.16969 -0.39929 0.04123 27 12 H 1S -0.10453 0.03045 -0.13929 0.20157 0.13658 28 13 H 1S 0.06266 0.24761 -0.12003 -0.26621 0.10381 29 14 H 1S 0.08555 -0.28400 -0.10071 0.06869 -0.36623 11 12 13 14 15 O O O O O Eigenvalues -- -0.48599 -0.45452 -0.43255 -0.40737 -0.35614 1 1 C 1S 0.00561 0.04724 -0.00630 -0.01598 0.04779 2 1PX 0.25657 -0.02069 0.11875 -0.17372 -0.11840 3 1PY -0.04237 0.41125 -0.05723 -0.16551 0.05197 4 1PZ 0.43016 0.14800 0.31641 0.05117 0.08810 5 2 H 1S 0.23463 -0.14327 0.19833 0.12966 0.04739 6 3 H 1S 0.11817 0.07317 0.03024 -0.19144 -0.07609 7 4 H 1S -0.33768 -0.16623 -0.22552 0.06304 -0.02771 8 5 C 1S -0.04147 -0.02043 -0.00402 -0.05343 -0.00691 9 1PX -0.05498 0.07660 -0.08228 0.38967 0.15926 10 1PY -0.00619 -0.38312 0.09657 0.26793 0.11925 11 1PZ -0.09582 -0.12985 -0.30502 -0.08078 -0.27221 12 6 H 1S -0.10589 -0.22042 -0.19047 0.20071 -0.10059 13 7 N 1S 0.11716 -0.00010 0.00000 0.19272 -0.32538 14 1PX 0.00011 -0.26148 0.53932 -0.00011 -0.00011 15 1PY -0.21863 0.00009 -0.00011 -0.32607 0.21555 16 1PZ 0.02217 -0.00003 0.00004 -0.13139 0.71227 17 8 C 1S -0.04064 0.02043 0.00402 -0.05346 -0.00693 18 1PX 0.05499 0.07656 -0.08282 -0.38950 -0.15915 19 1PY -0.00803 0.38322 -0.09615 0.26822 0.11927 20 1PZ -0.09631 0.12985 0.30505 -0.08094 -0.27229 21 9 H 1S -0.14095 0.00004 -0.00005 -0.23895 0.14676 22 10 H 1S -0.10641 0.22055 0.19081 0.20067 -0.10064 23 11 C 1S 0.00596 -0.04719 0.00633 -0.01605 0.04783 24 1PX -0.25097 -0.02069 0.11919 0.17317 0.11825 25 1PY -0.04384 -0.41122 0.05709 -0.16554 0.05209 26 1PZ 0.43072 -0.14819 -0.31711 0.05183 0.08796 27 12 H 1S -0.33669 0.16494 0.22723 0.06032 -0.02865 28 13 H 1S 0.23256 0.14481 -0.19658 0.13173 0.04775 29 14 H 1S 0.11818 -0.07333 -0.03368 -0.19066 -0.07546 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 1 1 C 1S -0.01644 0.03043 -0.06465 0.16388 -0.15110 2 1PX 0.00780 -0.02193 0.13732 -0.22591 0.20554 3 1PY -0.02975 0.02440 -0.15379 0.35093 -0.32669 4 1PZ -0.00240 0.02324 -0.05158 0.16016 -0.15873 5 2 H 1S -0.08016 -0.08870 -0.05503 0.04643 -0.02524 6 3 H 1S 0.08868 0.00552 -0.09528 0.02791 -0.00688 7 4 H 1S 0.00866 0.04769 0.02718 0.07521 -0.09202 8 5 C 1S 0.09358 -0.19350 -0.21335 -0.14461 0.41082 9 1PX -0.37003 0.10680 0.50063 -0.16763 0.00265 10 1PY -0.34337 -0.24916 -0.25220 0.36373 -0.21625 11 1PZ 0.34498 0.33205 0.08954 0.18938 -0.20802 12 6 H 1S 0.00223 -0.00909 -0.00798 -0.15894 -0.07931 13 7 N 1S 0.00016 0.36483 -0.00014 0.02602 -0.00007 14 1PX 0.45146 -0.00024 0.37564 0.00042 -0.24193 15 1PY -0.00007 -0.09450 -0.00013 0.07717 -0.00008 16 1PZ 0.00029 0.53945 0.00013 -0.11250 -0.00001 17 8 C 1S -0.09368 -0.19343 0.21381 -0.14451 -0.41060 18 1PX -0.36991 -0.10648 0.50037 0.16923 0.00247 19 1PY 0.34328 -0.24913 0.25099 0.36478 0.21580 20 1PZ -0.34489 0.33235 -0.09020 0.18938 0.20767 21 9 H 1S -0.00017 -0.31452 0.00031 -0.15090 0.00020 22 10 H 1S -0.00226 -0.00908 0.00857 -0.15889 0.07948 23 11 C 1S 0.01647 0.03048 0.06409 0.16424 0.15090 24 1PX 0.00781 0.02208 0.13666 0.22648 0.20496 25 1PY 0.02977 0.02458 0.15277 0.35200 0.32647 26 1PZ 0.00224 0.02310 0.05106 0.16033 0.15835 27 12 H 1S -0.00996 0.04826 -0.02709 0.07516 0.09196 28 13 H 1S 0.08078 -0.08834 0.05408 0.04712 0.02598 29 14 H 1S -0.08800 0.00462 0.09581 0.02785 0.00599 21 22 23 24 25 V V V V V Eigenvalues -- 0.19733 0.20270 0.21519 0.21675 0.21696 1 1 C 1S 0.03731 -0.00084 -0.01388 0.02098 -0.02786 2 1PX -0.20702 -0.09399 0.12224 0.33220 0.22152 3 1PY 0.05905 -0.04887 0.25979 0.18418 0.27516 4 1PZ -0.00839 -0.10171 -0.35294 0.20941 -0.27124 5 2 H 1S 0.01287 0.03351 0.44122 -0.01389 0.40857 6 3 H 1S 0.16885 0.09314 -0.24101 -0.35505 -0.31370 7 4 H 1S -0.13105 -0.18353 -0.16638 0.35748 -0.04713 8 5 C 1S -0.32505 -0.22523 -0.02792 -0.11820 0.01864 9 1PX -0.20528 -0.11351 -0.01554 -0.09301 -0.06683 10 1PY -0.08328 -0.20498 -0.04756 -0.05262 -0.06323 11 1PZ -0.15640 -0.29288 0.03082 -0.05454 0.03400 12 6 H 1S 0.45882 0.49709 0.02877 0.15767 0.01877 13 7 N 1S -0.03604 -0.00012 0.03971 -0.05422 0.00455 14 1PX -0.00018 0.01645 0.00001 0.00270 0.03043 15 1PY -0.09092 -0.00047 0.03124 -0.14154 0.01151 16 1PZ 0.05422 0.00035 0.04506 0.01731 -0.00112 17 8 C 1S -0.32692 0.22240 -0.02879 -0.11983 0.00054 18 1PX 0.20591 -0.11175 0.01778 0.08147 -0.08099 19 1PY -0.08488 0.20411 -0.04973 -0.04244 0.07067 20 1PZ -0.15846 0.29173 0.02853 -0.06048 -0.02405 21 9 H 1S 0.11703 0.00055 -0.06399 0.18488 -0.01514 22 10 H 1S 0.46250 -0.49319 0.03261 0.15390 -0.04428 23 11 C 1S 0.03747 0.00128 -0.01385 0.02476 0.02392 24 1PX 0.20827 -0.09337 -0.12662 -0.29345 0.27142 25 1PY 0.05848 0.05064 0.26190 0.13755 -0.29877 26 1PZ -0.00935 0.10023 -0.35296 0.25144 0.23080 27 12 H 1S -0.13167 0.18168 -0.16923 0.36027 -0.00714 28 13 H 1S 0.01085 -0.02969 0.44370 -0.07527 -0.39963 29 14 H 1S 0.17086 -0.09489 -0.24129 -0.30368 0.36203 26 27 28 29 V V V V Eigenvalues -- 0.22295 0.23985 0.24989 0.25523 1 1 C 1S 0.09064 -0.21608 0.39664 0.43621 2 1PX 0.29374 -0.09783 0.02466 0.03685 3 1PY 0.00237 0.07668 -0.08483 -0.09967 4 1PZ 0.29421 -0.00619 -0.09018 -0.12644 5 2 H 1S -0.24499 0.17119 -0.22203 -0.23229 6 3 H 1S -0.28602 0.18881 -0.23414 -0.25870 7 4 H 1S 0.33165 0.10289 -0.30377 -0.38296 8 5 C 1S -0.02324 -0.02273 -0.04668 -0.01055 9 1PX -0.12638 0.09947 0.00206 -0.03326 10 1PY -0.05036 -0.01416 0.06274 0.08508 11 1PZ -0.14216 0.17267 0.12384 0.07418 12 6 H 1S 0.16538 -0.12793 -0.06024 -0.03881 13 7 N 1S 0.00012 -0.09618 -0.05589 0.00000 14 1PX -0.04718 -0.00007 -0.00006 0.01641 15 1PY 0.00017 -0.52182 -0.31353 0.00000 16 1PZ 0.00007 0.06459 0.00191 0.00003 17 8 C 1S 0.02285 -0.02271 -0.04671 0.01059 18 1PX -0.12598 -0.09956 -0.00203 -0.03332 19 1PY 0.04993 -0.01419 0.06281 -0.08494 20 1PZ 0.14198 0.17266 0.12388 -0.07408 21 9 H 1S -0.00024 0.57001 0.32876 -0.00001 22 10 H 1S -0.16473 -0.12794 -0.06023 0.03870 23 11 C 1S -0.09104 -0.21635 0.39708 -0.43561 24 1PX 0.29114 0.09782 -0.02435 0.03746 25 1PY 0.00037 0.07689 -0.08501 0.09911 26 1PZ -0.29601 -0.00655 -0.09066 0.12622 27 12 H 1S -0.33100 0.10295 -0.30476 0.38235 28 13 H 1S 0.24428 0.17112 -0.22249 0.23240 29 14 H 1S 0.28669 0.18930 -0.23357 0.25812 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07926 2 1PX 0.02535 1.12687 3 1PY -0.03882 0.06923 1.07795 4 1PZ -0.01602 0.03727 -0.02766 1.16566 5 2 H 1S 0.50467 -0.01871 -0.62273 0.56860 0.84842 6 3 H 1S 0.50219 0.79728 0.25053 -0.12762 0.02140 7 4 H 1S 0.49508 -0.32991 -0.27335 -0.73045 0.02662 8 5 C 1S 0.22854 -0.27311 0.37705 0.15512 -0.00829 9 1PX 0.20997 -0.11893 0.31747 0.13219 -0.00146 10 1PY -0.33106 0.33596 -0.38372 -0.22788 -0.01609 11 1PZ -0.16856 0.15523 -0.25177 -0.00351 0.02382 12 6 H 1S -0.01407 0.00950 -0.03022 -0.02096 0.00720 13 7 N 1S -0.02169 0.02104 -0.02980 0.01591 0.03115 14 1PX -0.01394 0.00366 -0.02858 0.01462 0.06003 15 1PY 0.01781 -0.01238 0.01744 0.00248 -0.02298 16 1PZ 0.02684 -0.01420 0.00756 0.03701 0.04520 17 8 C 1S 0.00251 0.01427 0.01949 -0.00302 -0.01482 18 1PX -0.00821 0.03787 -0.00111 -0.01932 -0.02779 19 1PY 0.02468 -0.02579 0.02298 0.01218 0.00670 20 1PZ -0.01300 0.02775 -0.01470 -0.00983 -0.00500 21 9 H 1S 0.03517 -0.03861 0.04955 0.00080 -0.02013 22 10 H 1S 0.02290 -0.02714 0.03220 0.01366 0.00489 23 11 C 1S -0.01609 0.01142 -0.00271 0.00663 0.00321 24 1PX -0.01135 0.00229 -0.00587 0.00588 0.00798 25 1PY -0.00276 0.00589 -0.01693 -0.00742 0.00383 26 1PZ 0.00658 -0.00596 -0.00751 -0.01624 0.00215 27 12 H 1S -0.00102 -0.00787 -0.00120 -0.00168 0.00290 28 13 H 1S 0.00319 -0.00807 0.00377 0.00233 0.00508 29 14 H 1S 0.00514 -0.00024 -0.00164 -0.00415 -0.00255 6 7 8 9 10 6 3 H 1S 0.84651 7 4 H 1S 0.03064 0.82945 8 5 C 1S -0.00739 0.01855 1.08752 9 1PX 0.01813 -0.00659 0.06674 0.95514 10 1PY 0.00860 0.00727 -0.01144 0.06977 1.01091 11 1PZ -0.00655 -0.01451 0.09615 -0.04188 0.03759 12 6 H 1S -0.00934 0.06221 0.56767 0.35758 0.40341 13 7 N 1S 0.00037 -0.01005 0.10485 -0.07262 0.15978 14 1PX -0.01233 -0.02202 0.27954 -0.04313 0.39776 15 1PY -0.00039 0.00286 -0.15867 0.09002 -0.10460 16 1PZ -0.00821 -0.02985 0.22142 -0.13888 0.36764 17 8 C 1S 0.03750 -0.00404 0.18306 -0.38402 -0.09817 18 1PX 0.06695 -0.00535 0.38398 -0.64548 -0.19782 19 1PY -0.02745 0.00506 -0.09831 0.19812 0.14665 20 1PZ 0.02319 -0.00627 0.07987 -0.18983 -0.06193 21 9 H 1S 0.00187 0.01129 0.00826 -0.02011 -0.04078 22 10 H 1S -0.00910 0.00445 -0.01060 0.02627 0.01751 23 11 C 1S 0.00506 -0.00087 0.00251 0.00824 0.02469 24 1PX 0.00011 0.00821 -0.01422 0.03786 0.02577 25 1PY -0.00166 -0.00128 0.01947 0.00113 0.02300 26 1PZ -0.00400 -0.00183 -0.00309 0.01933 0.01217 27 12 H 1S 0.00043 0.02634 -0.00370 0.00469 0.00487 28 13 H 1S -0.00257 0.00310 -0.01512 0.02833 0.00689 29 14 H 1S 0.00419 0.00036 0.03742 -0.06680 -0.02742 11 12 13 14 15 11 1PZ 0.99478 12 6 H 1S 0.59386 0.87158 13 7 N 1S -0.22518 0.03134 1.69602 14 1PX -0.48742 -0.03560 0.00007 1.18569 15 1PY 0.24461 -0.02223 -0.09498 -0.00003 1.17022 16 1PZ -0.32228 -0.06734 -0.37290 -0.00001 0.19989 17 8 C 1S 0.07972 -0.01062 0.10487 -0.27972 -0.15865 18 1PX 0.18953 -0.02628 0.07277 -0.04349 -0.09016 19 1PY -0.06195 0.01753 0.15970 -0.39784 -0.10444 20 1PZ 0.12372 -0.02063 -0.22517 0.48767 0.24449 21 9 H 1S 0.04990 -0.03012 0.41744 0.00003 0.84285 22 10 H 1S -0.02061 -0.00325 0.03132 0.03561 -0.02223 23 11 C 1S -0.01302 0.02287 -0.02170 0.01397 0.01783 24 1PX -0.02776 0.02710 -0.02105 0.00374 0.01238 25 1PY -0.01468 0.03221 -0.02982 0.02860 0.01749 26 1PZ -0.00977 0.01371 0.01607 -0.01467 0.00240 27 12 H 1S -0.00599 0.00435 -0.01017 0.02247 0.00295 28 13 H 1S -0.00518 0.00499 0.03100 -0.05995 -0.02284 29 14 H 1S 0.02312 -0.00908 0.00071 0.01173 -0.00066 16 17 18 19 20 16 1PZ 1.37379 17 8 C 1S 0.22131 1.08752 18 1PX 0.13907 -0.06679 0.95504 19 1PY 0.36735 -0.01140 -0.06975 1.01095 20 1PZ -0.32207 0.09610 0.04188 0.03756 0.99480 21 9 H 1S 0.21713 0.00824 0.02007 -0.04074 0.04990 22 10 H 1S -0.06735 0.56760 -0.35755 0.40370 0.59375 23 11 C 1S 0.02689 0.22855 -0.21004 -0.33100 -0.16850 24 1PX 0.01418 0.27320 -0.11908 -0.33592 -0.15514 25 1PY 0.00761 0.37710 -0.31760 -0.38372 -0.25176 26 1PZ 0.03693 0.15498 -0.13220 -0.22765 -0.00340 27 12 H 1S -0.03034 0.01858 0.00646 0.00742 -0.01475 28 13 H 1S 0.04512 -0.00808 0.00162 -0.01613 0.02377 29 14 H 1S -0.00770 -0.00763 -0.01814 0.00845 -0.00624 21 22 23 24 25 21 9 H 1S 0.78622 22 10 H 1S -0.03011 0.87160 23 11 C 1S 0.03517 -0.01407 1.07927 24 1PX 0.03859 -0.00954 -0.02538 1.12649 25 1PY 0.04958 -0.03021 -0.03879 -0.06906 1.07792 26 1PZ 0.00068 -0.02097 -0.01607 -0.03726 -0.02777 27 12 H 1S 0.01142 0.06206 0.49505 0.32402 -0.26739 28 13 H 1S -0.02003 0.00767 0.50456 0.02695 -0.62627 29 14 H 1S 0.00162 -0.00965 0.50234 -0.79951 0.24791 26 27 28 29 26 1PZ 1.16611 27 12 H 1S -0.73525 0.82933 28 13 H 1S 0.56440 0.02671 0.84830 29 14 H 1S -0.11825 0.03056 0.02139 0.84667 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07926 2 1PX 0.00000 1.12687 3 1PY 0.00000 0.00000 1.07795 4 1PZ 0.00000 0.00000 0.00000 1.16566 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84842 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.84651 7 4 H 1S 0.00000 0.82945 8 5 C 1S 0.00000 0.00000 1.08752 9 1PX 0.00000 0.00000 0.00000 0.95514 10 1PY 0.00000 0.00000 0.00000 0.00000 1.01091 11 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 0.99478 12 6 H 1S 0.00000 0.87158 13 7 N 1S 0.00000 0.00000 1.69602 14 1PX 0.00000 0.00000 0.00000 1.18569 15 1PY 0.00000 0.00000 0.00000 0.00000 1.17022 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 1.37379 17 8 C 1S 0.00000 1.08752 18 1PX 0.00000 0.00000 0.95504 19 1PY 0.00000 0.00000 0.00000 1.01095 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99480 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 0.78622 22 10 H 1S 0.00000 0.87160 23 11 C 1S 0.00000 0.00000 1.07927 24 1PX 0.00000 0.00000 0.00000 1.12649 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07792 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 1.16611 27 12 H 1S 0.00000 0.82933 28 13 H 1S 0.00000 0.00000 0.84830 29 14 H 1S 0.00000 0.00000 0.00000 0.84667 Gross orbital populations: 1 1 1 C 1S 1.07926 2 1PX 1.12687 3 1PY 1.07795 4 1PZ 1.16566 5 2 H 1S 0.84842 6 3 H 1S 0.84651 7 4 H 1S 0.82945 8 5 C 1S 1.08752 9 1PX 0.95514 10 1PY 1.01091 11 1PZ 0.99478 12 6 H 1S 0.87158 13 7 N 1S 1.69602 14 1PX 1.18569 15 1PY 1.17022 16 1PZ 1.37379 17 8 C 1S 1.08752 18 1PX 0.95504 19 1PY 1.01095 20 1PZ 0.99480 21 9 H 1S 0.78622 22 10 H 1S 0.87160 23 11 C 1S 1.07927 24 1PX 1.12649 25 1PY 1.07792 26 1PZ 1.16611 27 12 H 1S 0.82933 28 13 H 1S 0.84830 29 14 H 1S 0.84667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.449733 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848421 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846515 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829448 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.048354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871578 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 N 5.425725 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.048309 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.786223 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871596 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449799 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 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 0.848296 0.000000 14 H 0.000000 0.846669 Mulliken charges: 1 1 C -0.449733 2 H 0.151579 3 H 0.153485 4 H 0.170552 5 C -0.048354 6 H 0.128422 7 N -0.425725 8 C -0.048309 9 H 0.213777 10 H 0.128404 11 C -0.449799 12 H 0.170666 13 H 0.151704 14 H 0.153331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025883 5 C 0.080068 7 N -0.211948 8 C 0.080095 11 C 0.025901 APT charges: 1 1 C -0.586793 2 H 0.171830 3 H 0.178098 4 H 0.188964 5 C 0.096983 6 H 0.086797 7 N -0.434467 8 C 0.096975 9 H 0.162701 10 H 0.086789 11 C -0.586817 12 H 0.189085 13 H 0.171855 14 H 0.177991 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047901 5 C 0.183779 7 N -0.271766 8 C 0.183764 11 C -0.047886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1179 Z= 1.8828 Tot= 1.8865 N-N= 1.192016555937D+02 E-N=-2.008439896476D+02 KE=-1.853471247593D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188798 -1.071699 2 O -0.955790 -0.942318 3 O -0.945291 -0.965000 4 O -0.789993 -0.764374 5 O -0.708385 -0.711838 6 O -0.665612 -0.640251 7 O -0.540536 -0.532089 8 O -0.530919 -0.483056 9 O -0.530669 -0.519297 10 O -0.495132 -0.495125 11 O -0.485994 -0.499844 12 O -0.454519 -0.429887 13 O -0.432554 -0.432273 14 O -0.407372 -0.408034 15 O -0.356137 -0.372271 16 V 0.098744 -0.196818 17 V 0.110602 -0.195643 18 V 0.144373 -0.157216 19 V 0.150354 -0.176381 20 V 0.168905 -0.191576 21 V 0.197331 -0.234098 22 V 0.202701 -0.228334 23 V 0.215189 -0.217315 24 V 0.216751 -0.218670 25 V 0.216957 -0.213647 26 V 0.222950 -0.211837 27 V 0.239851 -0.186412 28 V 0.249892 -0.217278 29 V 0.255227 -0.229339 Total kinetic energy from orbitals=-1.853471247593D+01 Exact polarizability: 41.191 0.001 32.781 0.000 -2.887 27.817 Approx polarizability: 26.313 0.001 22.355 0.001 -2.892 20.373 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 --- -2.8843 -0.5800 -0.0909 -0.0039 0.5108 2.0082 Low frequencies --- 79.7031 89.3350 216.7587 Diagonal vibrational polarizability: 5.9764278 6.1470563 6.4782888 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 -- 79.7030 89.3350 216.7587 Red. masses -- 1.0362 1.0401 2.5517 Frc consts -- 0.0039 0.0049 0.0706 IR Inten -- 0.0012 0.0350 1.3272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.02 -0.01 0.02 0.23 0.09 0.01 2 1 0.32 0.14 0.21 -0.39 -0.15 -0.15 0.26 0.02 -0.07 3 1 -0.10 0.10 -0.34 0.08 -0.16 0.40 0.21 0.27 0.18 4 1 -0.22 -0.27 0.22 0.21 0.24 -0.18 0.41 0.13 -0.08 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 7 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.10 -0.02 8 6 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.06 0.00 9 1 0.03 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 -0.08 10 1 -0.01 0.01 -0.02 0.00 0.03 -0.02 0.08 -0.02 0.04 11 6 0.00 0.01 -0.03 0.02 -0.01 0.02 -0.23 0.09 0.01 12 1 -0.24 0.28 -0.23 -0.20 0.23 -0.17 -0.41 0.13 -0.08 13 1 0.34 -0.15 -0.22 0.37 -0.14 -0.14 -0.26 0.02 -0.07 14 1 -0.10 -0.11 0.36 -0.08 -0.15 0.39 -0.21 0.27 0.18 4 5 6 A A A Frequencies -- 316.5530 435.0935 497.7044 Red. masses -- 2.3916 2.8949 2.9165 Frc consts -- 0.1412 0.3229 0.4256 IR Inten -- 2.0411 27.0282 14.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.10 0.08 -0.08 0.07 -0.12 0.08 0.01 2 1 -0.15 0.07 0.27 0.00 0.06 0.25 -0.27 0.07 -0.01 3 1 0.07 -0.24 0.14 0.11 -0.11 0.18 -0.08 -0.21 -0.16 4 1 0.05 -0.22 0.15 0.22 -0.29 0.10 -0.38 0.20 0.06 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 7 -0.18 0.00 0.00 0.00 0.26 0.06 0.10 0.00 0.00 8 6 0.08 -0.07 0.13 0.00 -0.04 -0.16 0.13 -0.19 -0.09 9 1 -0.20 0.00 0.00 0.00 0.21 0.47 -0.22 0.00 0.00 10 1 0.18 -0.22 0.28 0.06 -0.14 -0.03 0.07 -0.20 -0.09 11 6 0.02 0.07 -0.10 -0.08 -0.08 0.07 -0.12 -0.08 -0.01 12 1 0.05 0.22 -0.15 -0.22 -0.29 0.10 -0.38 -0.19 -0.06 13 1 -0.15 -0.07 -0.27 0.00 0.06 0.25 -0.27 -0.07 0.01 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 -- 807.0145 863.4658 930.0185 Red. masses -- 3.0416 2.3798 1.1313 Frc consts -- 1.1671 1.0454 0.5765 IR Inten -- 8.9230 10.6435 8.7062 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.05 0.07 -0.08 0.04 -0.01 0.05 -0.02 2 1 -0.13 0.05 0.06 0.17 -0.31 -0.26 -0.19 0.18 0.16 3 1 0.19 -0.45 -0.15 0.04 -0.13 -0.18 0.03 -0.13 0.02 4 1 -0.10 -0.04 0.04 -0.21 0.24 0.01 -0.03 -0.09 0.04 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 0.09 -0.32 -0.32 0.37 7 7 0.00 -0.09 0.17 -0.19 0.00 0.00 0.00 -0.04 0.02 8 6 -0.19 0.12 -0.03 0.06 0.05 -0.15 0.00 0.00 -0.03 9 1 0.00 -0.05 -0.15 -0.42 0.00 0.00 0.00 -0.02 -0.24 10 1 -0.26 0.14 -0.11 -0.01 -0.05 -0.08 0.32 -0.32 0.38 11 6 -0.12 -0.04 -0.05 0.07 0.08 -0.04 0.01 0.05 -0.02 12 1 0.09 -0.05 0.04 -0.21 -0.24 -0.01 0.02 -0.09 0.04 13 1 0.14 0.05 0.06 0.17 0.31 0.25 0.19 0.18 0.16 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 -- 955.9005 992.6888 1034.6241 Red. masses -- 1.1293 1.3266 1.2819 Frc consts -- 0.6079 0.7702 0.8085 IR Inten -- 15.6021 19.0859 18.3924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.06 0.07 -0.01 0.06 -0.07 -0.06 -0.02 2 1 0.16 -0.14 -0.15 0.04 -0.22 -0.20 0.19 -0.03 0.00 3 1 -0.10 0.23 0.01 0.06 -0.26 -0.23 -0.12 0.36 0.17 4 1 -0.03 0.18 -0.03 -0.32 0.30 0.05 0.28 -0.15 -0.09 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 7 0.02 0.00 0.00 0.00 0.06 -0.08 0.02 0.00 0.00 8 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.04 -0.04 -0.03 9 1 0.36 0.00 0.00 0.00 0.05 0.02 -0.53 0.00 0.00 10 1 0.23 -0.31 0.34 0.23 -0.01 0.14 0.12 0.08 -0.04 11 6 -0.04 -0.01 -0.06 -0.07 -0.01 0.06 -0.07 0.06 0.02 12 1 -0.04 -0.18 0.03 0.32 0.30 0.05 0.28 0.15 0.09 13 1 0.16 0.14 0.15 -0.03 -0.22 -0.20 0.19 0.03 0.00 14 1 -0.09 -0.23 0.00 -0.07 -0.26 -0.24 -0.12 -0.36 -0.17 13 14 15 A A A Frequencies -- 1061.6251 1102.2202 1121.4829 Red. masses -- 1.4586 1.7702 2.5518 Frc consts -- 0.9686 1.2671 1.8910 IR Inten -- 51.1883 0.0497 10.4941 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.02 0.00 0.04 -0.08 0.09 -0.06 -0.09 2 1 -0.28 0.21 0.17 -0.18 0.25 0.23 -0.08 0.10 0.12 3 1 0.09 -0.28 -0.06 0.07 -0.13 0.10 0.13 -0.26 0.03 4 1 -0.13 -0.01 0.07 0.10 -0.24 0.02 0.09 -0.24 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 7 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.13 -0.09 8 6 0.04 -0.09 0.02 -0.01 0.08 -0.14 0.10 0.02 0.16 9 1 0.00 -0.07 0.52 -0.06 0.00 0.00 0.00 0.16 -0.64 10 1 -0.07 0.19 -0.20 0.33 -0.20 0.26 -0.16 -0.02 0.00 11 6 -0.02 0.10 -0.02 0.00 -0.04 0.08 -0.09 -0.06 -0.09 12 1 0.13 -0.01 0.07 0.10 0.24 -0.02 -0.09 -0.25 0.01 13 1 0.28 0.22 0.17 -0.18 -0.25 -0.23 0.08 0.10 0.12 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 -- 1163.5569 1209.7305 1233.4481 Red. masses -- 1.8908 1.4410 1.5263 Frc consts -- 1.5082 1.2425 1.3682 IR Inten -- 16.2769 3.9025 65.6195 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.01 0.00 -0.07 -0.07 0.01 0.05 0.06 2 1 -0.01 -0.10 -0.09 0.12 -0.01 0.00 -0.19 -0.02 -0.03 3 1 0.05 -0.15 -0.12 0.02 -0.02 0.09 -0.05 0.06 -0.18 4 1 -0.04 0.00 0.00 0.13 -0.17 -0.05 -0.08 0.13 0.04 5 6 -0.13 0.04 -0.02 0.00 0.08 0.05 -0.04 -0.07 -0.06 6 1 -0.05 0.33 -0.24 -0.37 0.38 0.07 0.30 -0.14 -0.21 7 7 0.15 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.10 8 6 -0.13 -0.04 0.02 0.00 -0.08 -0.05 0.04 -0.07 -0.06 9 1 -0.69 0.00 0.00 0.50 0.00 0.00 0.00 0.07 -0.66 10 1 -0.05 -0.32 0.24 -0.37 -0.38 -0.07 -0.30 -0.14 -0.21 11 6 0.07 0.06 0.01 0.00 0.07 0.07 -0.01 0.05 0.06 12 1 -0.04 0.00 0.00 0.13 0.17 0.05 0.08 0.13 0.03 13 1 -0.01 0.10 0.09 0.12 0.01 0.00 0.18 -0.02 -0.03 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 -- 1243.8205 1250.1151 1251.0236 Red. masses -- 1.0497 1.0568 1.0732 Frc consts -- 0.9568 0.9730 0.9896 IR Inten -- 42.9341 0.5397 26.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.02 2 1 -0.36 -0.21 -0.26 -0.25 0.06 0.10 0.42 0.11 0.11 3 1 -0.06 0.27 -0.04 -0.11 0.07 -0.48 0.11 -0.22 0.36 4 1 -0.07 -0.36 0.19 0.36 0.10 -0.18 -0.21 0.20 0.00 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 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 8 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 9 1 0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.01 -0.14 10 1 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 -0.06 -0.04 -0.05 11 6 0.04 -0.02 -0.01 0.00 0.02 -0.04 0.03 0.02 -0.02 12 1 -0.07 0.36 -0.19 0.36 -0.11 0.18 0.22 0.20 0.00 13 1 -0.37 0.21 0.26 -0.24 -0.07 -0.10 -0.42 0.10 0.11 14 1 -0.06 -0.27 0.05 -0.10 -0.06 0.48 -0.11 -0.22 0.37 22 23 24 A A A Frequencies -- 1258.5541 1278.2496 1330.7855 Red. masses -- 1.0620 1.1593 1.4744 Frc consts -- 0.9911 1.1160 1.5385 IR Inten -- 42.8308 16.0326 54.4896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.01 -0.02 -0.01 0.07 -0.09 -0.03 2 1 0.09 0.20 0.26 0.02 0.03 0.04 -0.20 0.15 0.22 3 1 -0.03 -0.12 -0.29 -0.01 -0.02 -0.04 -0.04 0.35 0.11 4 1 0.31 0.34 -0.26 0.07 0.00 -0.06 -0.30 0.26 0.00 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 7 0.00 0.00 -0.02 0.00 0.02 0.09 -0.02 0.00 0.00 8 6 0.00 0.00 0.01 0.02 -0.04 -0.01 -0.04 -0.06 -0.02 9 1 0.00 -0.01 0.05 0.00 0.04 -0.31 0.17 0.00 0.00 10 1 -0.05 -0.07 0.02 0.43 0.49 -0.08 0.18 0.14 0.01 11 6 0.03 -0.03 0.02 0.01 -0.02 -0.01 0.07 0.09 0.03 12 1 -0.30 0.34 -0.25 -0.07 0.00 -0.06 -0.30 -0.26 0.00 13 1 -0.09 0.20 0.26 -0.02 0.03 0.04 -0.21 -0.15 -0.23 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 -- 1336.4418 1338.0496 1533.4137 Red. masses -- 1.4513 1.2297 7.2238 Frc consts -- 1.5273 1.2972 10.0077 IR Inten -- 4.0681 96.1890 14.9011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 0.08 0.03 -0.07 0.06 0.01 2 1 -0.14 0.15 0.18 0.22 -0.18 -0.25 -0.11 0.10 0.12 3 1 -0.05 0.24 0.08 0.05 -0.38 -0.12 -0.04 0.22 0.08 4 1 -0.16 0.16 -0.02 0.33 -0.28 0.01 0.02 -0.03 0.00 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 7 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.21 8 6 0.07 0.11 0.04 0.00 -0.01 0.00 -0.40 -0.22 0.10 9 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.19 -0.44 10 1 -0.39 -0.31 -0.01 -0.03 -0.02 0.00 -0.03 0.10 0.08 11 6 -0.01 0.00 0.01 0.06 0.08 0.03 0.07 0.06 0.01 12 1 -0.15 -0.16 0.02 -0.32 -0.28 0.01 -0.02 -0.03 0.00 13 1 -0.14 -0.15 -0.18 -0.22 -0.18 -0.25 0.11 0.09 0.12 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 -- 2686.6420 2690.0259 2699.1633 Red. masses -- 1.0810 1.0819 1.0873 Frc consts -- 4.5974 4.6127 4.6671 IR Inten -- 31.1152 40.4485 22.8064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 -0.04 -0.01 -0.04 -0.03 -0.04 0.04 2 1 -0.02 -0.14 0.09 -0.02 -0.11 0.07 -0.02 0.42 -0.34 3 1 0.33 0.09 -0.08 0.37 0.09 -0.09 0.41 0.09 -0.06 4 1 0.18 0.20 0.48 0.18 0.20 0.47 -0.05 -0.06 -0.08 5 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 1 -0.10 -0.09 -0.16 -0.09 -0.09 -0.14 -0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.10 0.10 0.16 0.09 -0.09 -0.14 -0.01 0.01 0.02 11 6 -0.04 0.01 0.04 0.04 -0.01 -0.04 -0.03 0.04 -0.04 12 1 0.18 -0.20 -0.48 -0.17 0.19 0.48 -0.05 0.06 0.08 13 1 -0.02 0.14 -0.09 0.02 -0.12 0.07 -0.01 -0.43 0.35 14 1 0.33 -0.08 0.08 -0.36 0.09 -0.08 0.42 -0.09 0.05 31 32 33 A A A Frequencies -- 2700.5456 2718.0987 2725.3154 Red. masses -- 1.0877 1.0685 1.0708 Frc consts -- 4.6736 4.6509 4.6857 IR Inten -- 90.3024 65.1898 60.9193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 2 1 -0.02 0.44 -0.36 -0.01 -0.05 0.04 -0.01 -0.05 0.04 3 1 0.40 0.09 -0.05 0.13 0.03 -0.03 0.11 0.03 -0.03 4 1 -0.07 -0.08 -0.12 0.04 0.05 0.11 0.04 0.05 0.11 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 0.01 0.31 0.31 0.50 0.32 0.32 0.52 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 -0.03 0.02 0.04 0.02 -0.02 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.01 10 1 0.00 0.00 0.00 0.32 -0.32 -0.51 -0.31 0.31 0.50 11 6 0.03 -0.04 0.04 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 0.06 -0.07 -0.11 0.04 -0.05 -0.12 -0.04 0.05 0.11 13 1 0.01 0.42 -0.34 -0.01 0.05 -0.04 0.01 -0.05 0.03 14 1 -0.39 0.08 -0.05 0.14 -0.03 0.03 -0.11 0.03 -0.03 34 35 36 A A A Frequencies -- 2786.5825 2788.1020 2797.2470 Red. masses -- 1.0303 1.0304 1.0672 Frc consts -- 4.7139 4.7194 4.9201 IR Inten -- 19.6226 38.0705 66.9637 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 2 1 0.00 0.30 -0.26 0.00 -0.31 0.27 0.00 -0.01 0.01 3 1 -0.39 -0.11 0.07 0.39 0.11 -0.07 0.02 0.00 0.00 4 1 0.15 0.14 0.34 -0.15 -0.14 -0.35 0.00 0.00 0.00 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 8 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.99 0.07 10 1 0.02 -0.02 -0.03 0.01 -0.02 -0.02 -0.03 0.03 0.05 11 6 0.02 0.02 0.01 0.02 0.02 0.01 0.00 0.00 0.00 12 1 0.15 -0.13 -0.35 0.14 -0.13 -0.35 0.00 0.00 0.00 13 1 0.01 -0.31 0.27 0.01 -0.31 0.26 0.00 -0.01 0.01 14 1 -0.40 0.11 -0.07 -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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 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 -- 243.18358 405.14858 535.80938 X 1.00000 -0.00001 0.00000 Y 0.00001 0.99851 0.05459 Z 0.00000 -0.05459 0.99851 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35617 0.21378 0.16165 Rotational constants (GHZ): 7.42131 4.45452 3.36825 Zero-point vibrational energy 302195.2 (Joules/Mol) 72.22640 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.67 128.53 311.87 455.45 626.00 (Kelvin) 716.08 1161.11 1242.33 1338.09 1375.33 1428.26 1488.59 1527.44 1585.85 1613.56 1674.10 1740.53 1774.65 1789.58 1798.63 1799.94 1810.78 1839.11 1914.70 1922.84 1925.15 2206.24 3865.47 3870.34 3883.49 3885.48 3910.73 3921.12 4009.27 4011.45 4024.61 Zero-point correction= 0.115100 (Hartree/Particle) Thermal correction to Energy= 0.121427 Thermal correction to Enthalpy= 0.122371 Thermal correction to Gibbs Free Energy= 0.085358 Sum of electronic and zero-point Energies= 0.139702 Sum of electronic and thermal Energies= 0.146029 Sum of electronic and thermal Enthalpies= 0.146974 Sum of electronic and thermal Free Energies= 0.109960 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.197 21.583 77.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.471 Vibrational 74.419 15.621 13.730 Vibration 1 0.600 1.963 3.898 Vibration 2 0.602 1.957 3.675 Vibration 3 0.646 1.816 1.986 Vibration 4 0.703 1.642 1.328 Vibration 5 0.796 1.394 0.842 Vibration 6 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.547296D-39 -39.261778 -90.403584 Total V=0 0.479154D+14 13.680475 31.500458 Vib (Bot) 0.282540D-51 -51.548920 -118.695775 Vib (Bot) 1 0.258401D+01 0.412294 0.949342 Vib (Bot) 2 0.230177D+01 0.362063 0.833680 Vib (Bot) 3 0.913784D+00 -0.039156 -0.090161 Vib (Bot) 4 0.595061D+00 -0.225439 -0.519092 Vib (Bot) 5 0.398867D+00 -0.399172 -0.919128 Vib (Bot) 6 0.330895D+00 -0.480310 -1.105956 Vib (V=0) 0.247362D+02 1.393333 3.208267 Vib (V=0) 1 0.313194D+01 0.495813 1.141652 Vib (V=0) 2 0.285545D+01 0.455675 1.049231 Vib (V=0) 3 0.154163D+01 0.187981 0.432843 Vib (V=0) 4 0.127724D+01 0.106271 0.244699 Vib (V=0) 5 0.113960D+01 0.056754 0.130682 Vib (V=0) 6 0.109958D+01 0.041225 0.094925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.822481D+05 4.915126 11.317496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019722 0.000026217 -0.000008810 2 1 0.000006085 -0.000012837 -0.000006787 3 1 0.000002589 -0.000009366 -0.000009699 4 1 -0.000001131 0.000002743 0.000005568 5 6 0.000021657 -0.000052770 0.000067559 6 1 -0.000007036 0.000024231 -0.000018698 7 7 0.000007303 0.000013833 -0.000003826 8 6 0.000034312 -0.000008046 -0.000026936 9 1 -0.000006307 0.000000931 0.000005009 10 1 -0.000004973 -0.000005101 0.000004016 11 6 -0.000060145 0.000017600 -0.000015765 12 1 0.000002889 -0.000000471 -0.000000072 13 1 0.000005636 -0.000001530 0.000009420 14 1 0.000018844 0.000004566 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067559 RMS 0.000020399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036986 RMS 0.000009242 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 0.02401 Eigenvalues --- 0.02890 0.03498 0.03563 0.03595 0.03612 Eigenvalues --- 0.03726 0.06949 0.07609 0.08972 0.10751 Eigenvalues --- 0.10918 0.11478 0.11968 0.12389 0.12578 Eigenvalues --- 0.12815 0.17304 0.24760 0.25901 0.26012 Eigenvalues --- 0.26055 0.26080 0.26110 0.26215 0.26616 Eigenvalues --- 0.27783 0.28502 0.29267 0.37071 0.43535 Eigenvalues --- 0.46225 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572020 RMS(Int)= 0.00003363 Iteration 2 RMS(Cart)= 0.00003485 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 2.07165 0.00001 0.00000 0.00012 0.00012 2.07177 R2 2.07333 -0.00001 0.00000 -0.00014 -0.00014 2.07319 R3 2.07955 0.00000 0.00000 0.00009 0.00009 2.07964 R4 2.84489 -0.00001 0.00000 -0.00005 -0.00005 2.84484 R5 2.07993 0.00003 0.00000 0.00012 0.00012 2.08004 R6 2.83086 0.00001 0.00000 0.00000 0.00000 2.83086 R7 2.89597 0.00000 0.00000 0.00001 0.00001 2.89598 R8 2.83081 0.00000 0.00000 0.00005 0.00005 2.83086 R9 1.92736 0.00000 0.00000 -0.00001 -0.00001 1.92735 R10 2.08011 -0.00001 0.00000 -0.00007 -0.00007 2.08004 R11 2.84494 -0.00004 0.00000 -0.00010 -0.00010 2.84484 R12 2.07963 0.00000 0.00000 0.00001 0.00001 2.07964 R13 2.07179 0.00000 0.00000 -0.00002 -0.00002 2.07177 R14 2.07311 0.00002 0.00000 0.00008 0.00008 2.07319 A1 1.89248 0.00000 0.00000 -0.00014 -0.00014 1.89234 A2 1.87998 0.00000 0.00000 -0.00021 -0.00021 1.87977 A3 1.93677 0.00000 0.00000 -0.00012 -0.00012 1.93665 A4 1.86263 0.00000 0.00000 0.00026 0.00026 1.86289 A5 1.93936 0.00001 0.00000 0.00045 0.00045 1.93981 A6 1.94958 0.00000 0.00000 -0.00024 -0.00024 1.94934 A7 1.96367 0.00000 0.00000 0.00015 0.00015 1.96382 A8 2.03676 0.00001 0.00000 0.00035 0.00035 2.03711 A9 2.13188 0.00002 0.00000 -0.00016 -0.00016 2.13172 A10 2.08016 -0.00001 0.00000 -0.00022 -0.00022 2.07993 A11 2.04881 -0.00002 0.00000 -0.00020 -0.00020 2.04861 A12 2.01392 0.00001 0.00000 -0.00001 -0.00001 2.01391 A13 2.01382 0.00000 0.00000 0.00009 0.00009 2.01391 A14 2.04850 0.00000 0.00000 0.00011 0.00011 2.04861 A15 2.13205 -0.00001 0.00000 -0.00034 -0.00034 2.13172 A16 2.07985 0.00000 0.00000 0.00008 0.00008 2.07993 A17 2.03725 0.00000 0.00000 -0.00014 -0.00014 2.03711 A18 1.96363 0.00001 0.00000 0.00019 0.00019 1.96382 A19 1.94936 0.00000 0.00000 -0.00002 -0.00002 1.94934 A20 1.93651 0.00001 0.00000 0.00014 0.00014 1.93665 A21 1.93975 0.00000 0.00000 0.00006 0.00006 1.93981 A22 1.87987 -0.00001 0.00000 -0.00010 -0.00010 1.87977 A23 1.86288 0.00000 0.00000 0.00002 0.00002 1.86289 A24 1.89244 -0.00001 0.00000 -0.00011 -0.00011 1.89233 D1 1.26322 0.00000 0.00000 0.01430 0.01430 1.27752 D2 -2.52317 0.00000 0.00000 0.01459 0.01459 -2.50858 D3 -1.32084 0.00001 0.00000 0.01473 0.01473 -1.30611 D4 -0.84389 0.00000 0.00000 0.01426 0.01426 -0.82963 D5 1.65291 0.00000 0.00000 0.01455 0.01455 1.66746 D6 2.85523 0.00001 0.00000 0.01469 0.01469 2.86993 D7 -2.92181 0.00000 0.00000 0.01379 0.01379 -2.90802 D8 -0.42501 0.00000 0.00000 0.01408 0.01408 -0.41093 D9 0.77732 0.00001 0.00000 0.01422 0.01422 0.79154 D10 -2.45056 0.00001 0.00000 -0.00023 -0.00023 -2.45079 D11 0.00176 0.00001 0.00000 0.00024 0.00024 0.00201 D12 2.55886 -0.00001 0.00000 -0.00057 -0.00057 2.55830 D13 0.00055 -0.00001 0.00000 -0.00056 -0.00056 0.00000 D14 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D15 -2.55809 0.00000 0.00000 -0.00021 -0.00021 -2.55830 D16 -0.00215 0.00000 0.00000 0.00014 0.00014 -0.00201 D17 2.45039 0.00001 0.00000 0.00040 0.00040 2.45079 D18 -0.79011 0.00000 0.00000 -0.00152 -0.00152 -0.79163 D19 1.30758 0.00000 0.00000 -0.00156 -0.00156 1.30602 D20 -2.86846 0.00000 0.00000 -0.00156 -0.00156 -2.87002 D21 0.41254 0.00000 0.00000 -0.00170 -0.00170 0.41084 D22 2.51023 0.00000 0.00000 -0.00175 -0.00175 2.50848 D23 -1.66581 0.00000 0.00000 -0.00174 -0.00174 -1.66755 D24 2.90943 0.00000 0.00000 -0.00150 -0.00150 2.90793 D25 -1.27607 0.00000 0.00000 -0.00154 -0.00154 -1.27761 D26 0.83108 0.00000 0.00000 -0.00154 -0.00154 0.82954 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:34:58 2018.