Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4608. 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 19-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_ NEW_jh6216.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.08359 0.17028 0. H -1.47959 1.05603 -0.32927 C 0.25515 0.10223 0.05033 H 0.8455 0.95933 -0.24239 C -1.95393 -0.79152 0.32897 H -1.62101 -1.75376 0.69586 C -3.42115 -0.57403 0.21433 H -3.69389 0.29224 -0.40035 H -3.90492 -1.4517 -0.24035 H -3.87508 -0.4314 1.20683 C 0.98349 -1.11275 0.49541 H 0.78008 -1.34307 1.55258 H 0.70115 -1.99727 -0.09631 H 2.06872 -0.98235 0.39015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0246 estimate D2E/DX2 ! ! R2 R(1,3) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.3382 estimate D2E/DX2 ! ! R4 R(3,4) 1.0811 estimate D2E/DX2 ! ! R5 R(3,11) 1.4848 estimate D2E/DX2 ! ! R6 R(5,6) 1.0823 estimate D2E/DX2 ! ! R7 R(5,7) 1.4877 estimate D2E/DX2 ! ! R8 R(7,8) 1.0967 estimate D2E/DX2 ! ! R9 R(7,9) 1.1005 estimate D2E/DX2 ! ! R10 R(7,10) 1.1007 estimate D2E/DX2 ! ! R11 R(11,12) 1.1009 estimate D2E/DX2 ! ! R12 R(11,13) 1.101 estimate D2E/DX2 ! ! R13 R(11,14) 1.0981 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2079 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.6777 estimate D2E/DX2 ! ! A3 A(3,1,5) 127.1141 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.6431 estimate D2E/DX2 ! ! A5 A(1,3,11) 122.8399 estimate D2E/DX2 ! ! A6 A(4,3,11) 117.5169 estimate D2E/DX2 ! ! A7 A(1,5,6) 121.4851 estimate D2E/DX2 ! ! A8 A(1,5,7) 121.1597 estimate D2E/DX2 ! ! A9 A(6,5,7) 117.3534 estimate D2E/DX2 ! ! A10 A(5,7,8) 113.8258 estimate D2E/DX2 ! ! A11 A(5,7,9) 110.4141 estimate D2E/DX2 ! ! A12 A(5,7,10) 110.8674 estimate D2E/DX2 ! ! A13 A(8,7,9) 106.8023 estimate D2E/DX2 ! ! A14 A(8,7,10) 107.487 estimate D2E/DX2 ! ! A15 A(9,7,10) 107.1346 estimate D2E/DX2 ! ! A16 A(3,11,12) 111.6163 estimate D2E/DX2 ! ! A17 A(3,11,13) 111.7452 estimate D2E/DX2 ! ! A18 A(3,11,14) 111.0308 estimate D2E/DX2 ! ! A19 A(12,11,13) 107.4949 estimate D2E/DX2 ! ! A20 A(12,11,14) 107.4276 estimate D2E/DX2 ! ! A21 A(13,11,14) 107.2966 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.4169 estimate D2E/DX2 ! ! D2 D(2,1,3,11) -179.5632 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.7696 estimate D2E/DX2 ! ! D4 D(5,1,3,11) 0.2504 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -179.3395 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.1557 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.8477 estimate D2E/DX2 ! ! D8 D(3,1,5,7) -179.6571 estimate D2E/DX2 ! ! D9 D(1,3,11,12) -64.3973 estimate D2E/DX2 ! ! D10 D(1,3,11,13) 56.0129 estimate D2E/DX2 ! ! D11 D(1,3,11,14) 175.768 estimate D2E/DX2 ! ! D12 D(4,3,11,12) 115.6223 estimate D2E/DX2 ! ! D13 D(4,3,11,13) -123.9675 estimate D2E/DX2 ! ! D14 D(4,3,11,14) -4.2124 estimate D2E/DX2 ! ! D15 D(1,5,7,8) 15.916 estimate D2E/DX2 ! ! D16 D(1,5,7,9) 136.0169 estimate D2E/DX2 ! ! D17 D(1,5,7,10) -105.4083 estimate D2E/DX2 ! ! D18 D(6,5,7,8) -164.5687 estimate D2E/DX2 ! ! D19 D(6,5,7,9) -44.4678 estimate D2E/DX2 ! ! D20 D(6,5,7,10) 74.1071 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.083591 0.170279 0.000000 2 1 0 -1.479585 1.056031 -0.329273 3 6 0 0.255151 0.102234 0.050328 4 1 0 0.845503 0.959330 -0.242391 5 6 0 -1.953928 -0.791519 0.328968 6 1 0 -1.621005 -1.753761 0.695856 7 6 0 -3.421148 -0.574034 0.214333 8 1 0 -3.693894 0.292243 -0.400352 9 1 0 -3.904922 -1.451698 -0.240350 10 1 0 -3.875077 -0.431399 1.206830 11 6 0 0.983493 -1.112746 0.495411 12 1 0 0.780076 -1.343065 1.552584 13 1 0 0.701149 -1.997267 -0.096306 14 1 0 2.068724 -0.982347 0.390145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024592 0.000000 3 C 1.341415 2.015722 0.000000 4 H 2.098275 2.328719 1.081117 0.000000 5 C 1.338193 2.017851 2.399263 3.350931 0.000000 6 H 2.115410 2.994298 2.716870 3.784816 1.082291 7 C 2.462542 2.592737 3.741579 4.556766 1.487675 8 H 2.643641 2.343414 3.979218 4.590869 2.175760 9 H 3.263202 3.489824 4.450326 5.327250 2.136899 10 H 3.100137 3.210988 4.322157 5.130131 2.142695 11 C 2.482825 3.383851 1.484843 2.203836 2.959617 12 H 2.859018 3.795144 2.149700 2.920144 3.045688 13 H 2.809418 3.759322 2.151353 2.963721 2.946883 14 H 3.379031 4.154882 2.140289 2.380437 4.027640 6 7 8 9 10 6 H 0.000000 7 C 2.205478 0.000000 8 H 3.112021 1.096660 0.000000 9 H 2.486765 1.100485 1.763934 0.000000 10 H 2.662814 1.100657 1.771869 1.770941 0.000000 11 C 2.689700 4.446356 4.965313 4.955082 4.957424 12 H 2.582217 4.475780 5.148262 5.017531 4.756168 13 H 2.465606 4.372119 4.964947 4.640505 5.009187 14 H 3.781883 5.507842 5.954598 6.025136 6.024889 11 12 13 14 11 C 0.000000 12 H 1.100927 0.000000 13 H 1.101011 1.775682 0.000000 14 H 1.098094 1.772568 1.771146 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044498 0.676084 0.001875 2 1 0 -0.475966 1.605389 -0.002222 3 6 0 1.296569 0.645574 0.001060 4 1 0 1.852519 1.572789 0.003102 5 6 0 -0.876032 -0.372396 0.003970 6 1 0 -0.504206 -1.388702 0.018899 7 6 0 -2.351774 -0.184480 -0.002983 8 1 0 -2.668228 0.827048 -0.284643 9 1 0 -2.823404 -0.875887 -0.717538 10 1 0 -2.779227 -0.400859 0.987931 11 6 0 2.073205 -0.619961 -0.003006 12 1 0 1.908873 -1.199620 0.918422 13 1 0 1.798852 -1.264184 -0.852672 14 1 0 3.150468 -0.420982 -0.078654 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2640409 2.5994408 2.2849292 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 -0.084089940572 1.277613015521 0.003544053300 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.899445178177 3.033744819262 -0.004199719212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.450160091794 1.219957807435 0.002003902289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.500753904174 2.972141128760 0.005862165632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.655460020686 -0.703726695752 0.007501801458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.952811198281 -2.624265805236 0.035714611900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -4.444208404546 -0.348617057446 -0.005636763976 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -5.042219947013 1.562893372176 -0.537896808988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -5.335460893902 -1.655186106137 -1.355951073013 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 -5.251977252987 -0.757512849328 1.866919779988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 3.917789071599 -1.171555855017 -0.005681020761 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 3.607247358596 -2.266952691093 1.735566610717 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 3.399336707062 -2.388960716660 -1.611316411870 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 5.953521655560 -0.795541455709 -0.148635042323 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6573038842 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) = 0.236541585858E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 Alpha occ. eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 Alpha occ. eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 Alpha virt. eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20320 Alpha virt. eigenvalues -- 0.21401 0.21651 0.22168 0.22602 0.23268 Alpha virt. eigenvalues -- 0.24520 0.24641 0.25331 0.26220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 1 1 N 1S 0.76864 -0.02219 -0.21574 -0.01546 0.11307 2 1PX 0.01139 -0.29765 0.02154 0.32693 -0.38829 3 1PY -0.03270 -0.06116 -0.13922 0.37440 0.40028 4 1PZ -0.00031 -0.00003 -0.00007 -0.00148 -0.00281 5 2 H 1S 0.27504 0.03578 -0.13514 0.12300 0.37538 6 3 C 1S 0.30633 -0.36914 0.19406 0.31873 -0.28963 7 1PX -0.21124 -0.00363 0.19730 -0.06699 0.14523 8 1PY -0.00749 0.04852 -0.17989 0.21063 0.01906 9 1PZ 0.00003 0.00016 -0.00061 0.00000 -0.00107 10 4 H 1S 0.08844 -0.15057 0.07309 0.22187 -0.08926 11 5 C 1S 0.31290 0.35541 0.18819 -0.35109 -0.24065 12 1PX 0.12864 -0.17009 -0.12132 -0.24420 -0.11244 13 1PY 0.16978 0.05736 -0.08445 -0.06949 0.24616 14 1PZ -0.00039 -0.00048 -0.00019 -0.00135 -0.00304 15 6 H 1S 0.09187 0.10527 0.12060 -0.17232 -0.25516 16 7 C 1S 0.09496 0.50060 0.37076 0.34559 -0.00965 17 1PX 0.06272 0.07362 0.01187 -0.18163 -0.03561 18 1PY 0.02007 0.00207 -0.02545 0.00801 0.11482 19 1PZ -0.00021 -0.00016 0.00018 -0.00187 -0.00359 20 8 H 1S 0.05052 0.22212 0.15506 0.19555 0.07150 21 9 H 1S 0.02744 0.21086 0.17488 0.19673 -0.03976 22 10 H 1S 0.03214 0.21212 0.16935 0.19362 -0.01489 23 11 C 1S 0.09143 -0.33928 0.56132 -0.13996 0.25740 24 1PX -0.05447 0.03543 -0.00294 -0.01896 0.17897 25 1PY 0.03547 -0.06321 0.01985 0.10625 -0.15270 26 1PZ 0.00001 -0.00024 -0.00017 0.00066 -0.00025 27 12 H 1S 0.04056 -0.13964 0.25080 -0.09405 0.14608 28 13 H 1S 0.04284 -0.13889 0.25106 -0.09851 0.13920 29 14 H 1S 0.02320 -0.14491 0.25745 -0.06139 0.20479 6 7 8 9 10 O O O O O Eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 1 1 N 1S -0.12627 -0.01295 0.00350 0.00653 0.09796 2 1PX -0.24840 -0.20046 -0.00184 -0.00309 -0.09059 3 1PY 0.18804 -0.35391 -0.00116 -0.00711 -0.11887 4 1PZ 0.00139 -0.00208 0.50355 -0.08180 0.00504 5 2 H 1S 0.16461 -0.17756 -0.00264 -0.00532 -0.03737 6 3 C 1S 0.21730 0.17167 -0.00093 -0.00349 -0.08464 7 1PX 0.40341 0.27351 0.00077 0.00114 0.07830 8 1PY 0.27971 -0.07973 0.00001 0.00657 0.17717 9 1PZ 0.00068 -0.00101 0.34414 -0.23270 0.00918 10 4 H 1S 0.39301 0.14134 -0.00003 0.00227 0.08942 11 5 C 1S 0.27707 -0.11746 -0.00353 -0.00581 -0.05846 12 1PX -0.16734 0.15055 -0.00191 0.00610 0.34706 13 1PY -0.08921 0.46843 0.00952 0.00991 -0.05825 14 1PZ 0.00237 -0.00495 0.37395 0.13123 -0.00507 15 6 H 1S 0.15323 -0.31320 -0.00627 -0.00782 0.07104 16 7 C 1S -0.11001 0.04138 0.00274 0.00276 -0.01609 17 1PX 0.32798 -0.13097 -0.00382 -0.01360 -0.41840 18 1PY -0.06814 0.31195 -0.00393 -0.01813 -0.36778 19 1PZ 0.00315 -0.00571 0.42066 0.53329 -0.03002 20 8 H 1S -0.15066 0.23338 -0.07778 -0.11059 -0.16882 21 9 H 1S -0.11483 -0.07207 -0.18316 -0.23647 0.30644 22 10 H 1S -0.12295 0.00804 0.26365 0.35579 0.14439 23 11 C 1S -0.06076 -0.05272 0.00117 -0.00035 -0.02067 24 1PX 0.10599 -0.03474 0.00513 0.02004 0.44004 25 1PY 0.23803 0.31357 0.00029 0.00586 0.08708 26 1PZ -0.00005 0.00193 0.35176 -0.51420 0.01336 27 12 H 1S -0.11363 -0.13434 0.20449 -0.31328 -0.08162 28 13 H 1S -0.12827 -0.14775 -0.19016 0.27793 -0.13163 29 14 H 1S 0.06885 -0.01063 -0.01250 0.04039 0.31782 11 12 13 14 15 O O O O O Eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 1 1 N 1S -0.02175 -0.06108 0.00545 0.01630 0.00044 2 1PX 0.20726 -0.17755 0.02204 0.08660 0.00015 3 1PY -0.11480 0.10523 0.01849 0.17966 0.00183 4 1PZ 0.00908 0.04384 0.58956 -0.07444 0.00012 5 2 H 1S -0.17242 0.16492 0.00967 0.15220 0.00210 6 3 C 1S -0.06100 -0.00225 -0.00272 -0.03718 -0.00105 7 1PX -0.21557 0.19814 -0.01661 -0.03549 0.00206 8 1PY 0.40344 0.12371 -0.06764 -0.39963 -0.00207 9 1PZ 0.00407 0.01471 0.24034 -0.03300 0.68440 10 4 H 1S 0.13713 0.15816 -0.05307 -0.30650 -0.00020 11 5 C 1S 0.08590 0.00926 -0.00165 0.00972 0.00078 12 1PX 0.00404 0.40908 -0.02956 0.03342 0.00445 13 1PY -0.02103 -0.28817 -0.01343 -0.29510 -0.00704 14 1PZ 0.00609 0.03215 0.27313 -0.02627 -0.67702 15 6 H 1S 0.05296 0.32533 0.00195 0.20814 0.00016 16 7 C 1S 0.01023 -0.06237 0.00137 -0.02175 0.00061 17 1PX 0.10910 -0.38668 0.02692 -0.03143 -0.00090 18 1PY 0.42013 0.28629 0.00916 0.25775 0.00435 19 1PZ -0.00213 -0.00890 -0.32275 0.04691 0.11059 20 8 H 1S 0.27471 0.27359 0.06900 0.18686 -0.03347 21 9 H 1S -0.22406 -0.03820 0.15332 -0.15134 -0.09032 22 10 H 1S -0.08873 0.03215 -0.23947 -0.00812 0.12432 23 11 C 1S -0.03086 -0.02193 0.00618 0.02967 -0.00035 24 1PX 0.44624 -0.27045 0.03298 0.19940 0.00060 25 1PY -0.26637 -0.15054 0.07393 0.46917 0.00181 26 1PZ -0.00689 -0.03506 -0.41649 0.05244 -0.10220 27 12 H 1S 0.03572 0.06625 -0.30177 -0.16255 -0.11782 28 13 H 1S 0.02298 0.13958 0.21191 -0.26425 0.10840 29 14 H 1S 0.27599 -0.23070 0.06127 0.23200 0.00940 16 17 18 19 20 V V V V V Eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20320 1 1 N 1S 0.00183 0.56191 -0.00382 -0.01313 -0.00686 2 1PX -0.00016 0.00653 0.17976 0.07836 -0.11141 3 1PY 0.00301 0.00272 -0.20730 0.19366 -0.25610 4 1PZ 0.61881 -0.00246 0.00091 -0.00243 0.00398 5 2 H 1S -0.00102 -0.47278 0.32703 -0.15941 0.17049 6 3 C 1S -0.00128 -0.23095 0.00629 -0.24192 -0.16867 7 1PX 0.00149 0.41700 0.27096 -0.08356 -0.21785 8 1PY 0.00173 0.00756 -0.25200 0.41253 0.12373 9 1PZ -0.54035 0.00067 -0.00162 0.00175 -0.00048 10 4 H 1S -0.00077 0.04606 0.09656 -0.14375 0.15781 11 5 C 1S 0.00126 -0.23320 -0.25342 -0.10237 -0.03237 12 1PX 0.00387 -0.23351 0.38698 0.43632 -0.07843 13 1PY -0.00635 -0.31936 -0.16975 0.08601 -0.23833 14 1PZ -0.54809 0.00290 0.00334 0.00383 -0.00609 15 6 H 1S -0.00117 0.02711 -0.13286 0.01749 -0.21813 16 7 C 1S 0.00126 0.04206 0.16732 0.12258 -0.04769 17 1PX -0.00005 0.03969 0.49691 0.39126 -0.02493 18 1PY 0.00371 0.00193 -0.07587 0.03011 -0.47147 19 1PZ 0.01177 -0.00349 0.00448 -0.00830 0.05002 20 8 H 1S -0.02480 0.04566 0.08412 -0.02194 0.49273 21 9 H 1S -0.06201 -0.06773 0.04659 0.11494 -0.27952 22 10 H 1S 0.08620 -0.03324 0.05395 0.08861 -0.13051 23 11 C 1S 0.00040 0.01854 -0.11313 0.15747 0.06651 24 1PX -0.00019 -0.00193 0.16894 -0.23292 -0.21255 25 1PY 0.00143 0.01248 -0.26776 0.42674 0.17373 26 1PZ 0.02185 -0.00003 0.00024 0.00251 -0.00451 27 12 H 1S 0.08096 0.01369 -0.03721 0.07823 0.01157 28 13 H 1S -0.07407 0.02272 -0.03469 0.08482 -0.00875 29 14 H 1S -0.00695 -0.08541 -0.05028 0.02685 0.13960 21 22 23 24 25 V V V V V Eigenvalues -- 0.21401 0.21651 0.22168 0.22602 0.23268 1 1 N 1S 0.02572 0.00439 0.01661 -0.00063 0.01987 2 1PX -0.24916 -0.01592 0.22814 0.00084 0.43424 3 1PY -0.10831 0.00454 -0.35915 -0.01342 0.11895 4 1PZ -0.00237 0.02838 -0.00086 0.02845 0.00035 5 2 H 1S -0.01925 -0.01804 0.38140 0.01123 0.06027 6 3 C 1S -0.11621 0.00273 -0.30851 -0.00836 -0.18402 7 1PX -0.28519 -0.01066 0.04157 -0.00617 0.35087 8 1PY -0.12966 -0.00998 0.12050 0.00034 0.07518 9 1PZ 0.00069 -0.01510 0.00211 -0.08728 -0.00217 10 4 H 1S 0.36720 0.01275 0.12249 0.00842 -0.08936 11 5 C 1S -0.23842 -0.02808 0.09305 -0.01044 0.34270 12 1PX -0.06054 -0.00174 -0.17474 -0.00987 0.06932 13 1PY -0.13351 0.00902 -0.19223 0.00315 0.09764 14 1PZ 0.00657 -0.08673 0.00350 -0.00848 -0.00102 15 6 H 1S 0.10283 0.03359 -0.21147 0.00989 -0.20767 16 7 C 1S 0.05940 0.00478 0.05548 0.00348 0.01352 17 1PX 0.10609 0.01680 -0.16026 -0.00324 -0.15826 18 1PY 0.26473 0.05505 0.30404 -0.00091 -0.01671 19 1PZ -0.05204 0.64289 -0.00289 0.00742 0.01044 20 8 H 1S -0.26687 0.11029 -0.34214 -0.00097 -0.02258 21 9 H 1S 0.13514 0.47042 0.09218 -0.00002 -0.06050 22 10 H 1S 0.09744 -0.58075 -0.02921 -0.00947 -0.06698 23 11 C 1S 0.00858 -0.00325 0.04629 -0.00130 0.07618 24 1PX -0.37726 -0.01366 0.05583 0.01109 -0.36299 25 1PY -0.12695 -0.01194 0.30826 0.01470 -0.23358 26 1PZ 0.00459 -0.00635 -0.01438 0.65005 0.01535 27 12 H 1S -0.16038 0.00031 0.15430 -0.54333 -0.22582 28 13 H 1S -0.20377 -0.01812 0.15730 0.52099 -0.24773 29 14 H 1S 0.42117 0.01893 -0.17098 0.03144 0.32975 26 27 28 29 V V V V Eigenvalues -- 0.24520 0.24641 0.25331 0.26220 1 1 N 1S -0.03250 -0.00212 -0.02187 0.00159 2 1PX 0.24724 -0.01081 -0.21173 0.02567 3 1PY 0.17695 -0.17447 0.15554 -0.23801 4 1PZ 0.00003 0.00015 -0.00115 0.00069 5 2 H 1S -0.03854 0.13810 -0.15933 0.16646 6 3 C 1S -0.38526 0.13472 0.09009 -0.01033 7 1PX -0.07457 0.11778 -0.17981 0.00824 8 1PY -0.29802 0.15372 -0.01867 0.25138 9 1PZ 0.00020 0.00103 -0.00002 0.00076 10 4 H 1S 0.52330 -0.26482 0.03650 -0.15357 11 5 C 1S -0.01517 -0.27808 0.13983 -0.21564 12 1PX 0.06047 -0.02630 0.24200 -0.15541 13 1PY 0.36618 0.12947 -0.26689 0.10972 14 1PZ -0.00338 -0.00171 0.00343 -0.00259 15 6 H 1S 0.30782 0.32857 -0.36715 0.29834 16 7 C 1S 0.14889 0.46105 0.41281 -0.07625 17 1PX -0.07313 -0.11621 -0.09202 0.03644 18 1PY -0.14303 -0.08391 0.02534 -0.01376 19 1PZ 0.00239 -0.00302 0.00606 -0.00408 20 8 H 1S 0.00929 -0.22171 -0.24554 0.04615 21 9 H 1S -0.18495 -0.35782 -0.24190 0.03887 22 10 H 1S -0.13369 -0.31576 -0.25533 0.04885 23 11 C 1S 0.08533 -0.19740 0.28101 0.53921 24 1PX 0.10568 -0.10548 0.12096 0.03664 25 1PY 0.08882 0.01156 -0.07939 -0.11578 26 1PZ -0.01005 -0.00652 0.00477 -0.00300 27 12 H 1S -0.00066 0.10557 -0.17612 -0.34479 28 13 H 1S -0.00418 0.08436 -0.16055 -0.35280 29 14 H 1S -0.17039 0.20808 -0.24197 -0.30676 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.36226 2 1PX -0.01063 1.07882 3 1PY 0.02796 -0.01934 1.11251 4 1PZ 0.00037 0.00039 -0.00033 1.23084 5 2 H 1S 0.50866 -0.33896 0.73378 -0.00351 0.78294 6 3 C 1S 0.25394 0.47595 -0.04167 0.00018 -0.02354 7 1PX -0.48455 -0.64159 0.04275 0.00001 0.08116 8 1PY -0.01846 -0.00191 0.12433 -0.00096 -0.00010 9 1PZ 0.00126 0.00083 0.00228 0.67460 0.00088 10 4 H 1S -0.03717 -0.01369 0.00313 0.00021 -0.01127 11 5 C 1S 0.25742 -0.28501 -0.38491 -0.00081 -0.00661 12 1PX 0.29681 -0.15263 -0.38268 -0.00309 -0.04451 13 1PY 0.37824 -0.36164 -0.36338 0.00636 -0.08140 14 1PZ -0.00095 -0.00032 0.00310 0.68386 -0.00032 15 6 H 1S -0.01991 0.00931 0.00795 0.00007 0.10044 16 7 C 1S -0.01898 0.01722 -0.00975 0.00012 -0.01482 17 1PX -0.03426 0.01075 0.01807 0.00080 -0.02314 18 1PY -0.04047 0.00729 0.00146 -0.00171 0.02893 19 1PZ 0.00152 -0.00081 0.00345 -0.05218 0.00037 20 8 H 1S -0.03060 0.01290 0.01413 0.01814 0.03887 21 9 H 1S 0.03990 -0.02409 -0.02767 0.05277 -0.00898 22 10 H 1S 0.02035 -0.01167 -0.01824 -0.07207 -0.00114 23 11 C 1S -0.00634 -0.00769 0.01323 0.00031 0.04593 24 1PX 0.03814 0.02456 0.00216 -0.00057 -0.06458 25 1PY 0.00594 -0.00487 0.00479 -0.00062 0.06801 26 1PZ 0.00001 -0.00024 -0.00043 -0.06362 0.00022 27 12 H 1S -0.00854 -0.00401 0.00260 -0.06917 0.00345 28 13 H 1S -0.01332 -0.00869 0.00346 0.06329 0.00639 29 14 H 1S 0.04922 0.05018 -0.00644 0.00572 -0.02564 6 7 8 9 10 6 3 C 1S 1.08445 7 1PX 0.10711 0.88019 8 1PY 0.05747 0.02466 1.07575 9 1PZ -0.00119 0.00213 -0.00112 1.40032 10 4 H 1S 0.59667 0.37241 0.67880 0.00108 0.83208 11 5 C 1S -0.00328 0.03275 0.02202 0.00085 0.05780 12 1PX -0.01774 0.05977 0.00523 0.00376 0.05422 13 1PY -0.00026 0.06676 0.01784 -0.00585 0.06296 14 1PZ 0.00051 -0.00121 0.00111 -0.59645 -0.00066 15 6 H 1S -0.01299 0.01164 0.00046 -0.00067 0.00547 16 7 C 1S 0.02813 -0.04282 -0.00481 0.00099 -0.00606 17 1PX 0.05265 -0.07987 -0.00616 0.00011 -0.01367 18 1PY 0.00760 -0.01451 0.00095 0.00323 -0.00216 19 1PZ -0.00073 0.00119 -0.00017 0.03367 -0.00022 20 8 H 1S 0.00559 -0.01361 -0.00186 -0.02080 -0.00439 21 9 H 1S -0.00896 0.01981 0.00157 -0.05334 0.00743 22 10 H 1S -0.00489 0.01051 0.00067 0.07407 0.00436 23 11 C 1S 0.24666 0.20005 -0.37318 -0.00109 -0.00827 24 1PX -0.28517 -0.10322 0.35447 0.00132 0.00229 25 1PY 0.42650 0.33139 -0.49794 -0.00050 -0.02216 26 1PZ 0.00157 0.00102 -0.00143 0.13703 0.00005 27 12 H 1S 0.01014 -0.00854 0.00282 -0.00886 0.03722 28 13 H 1S 0.01185 -0.01141 0.00334 0.00880 0.04258 29 14 H 1S -0.01467 0.03125 0.00013 0.00021 -0.01629 11 12 13 14 15 11 5 C 1S 1.08482 12 1PX -0.02018 0.94601 13 1PY -0.12195 -0.10114 1.01288 14 1PZ -0.00018 -0.00175 0.00271 1.38369 15 6 H 1S 0.59101 0.28416 -0.72071 0.00964 0.81512 16 7 C 1S 0.24811 -0.41678 0.08297 -0.00240 -0.01245 17 1PX 0.51322 -0.67403 0.13873 -0.00471 -0.01899 18 1PY -0.04177 0.09650 0.07849 0.00098 0.00654 19 1PZ 0.00192 -0.00112 -0.00082 0.12587 0.00139 20 8 H 1S 0.01502 0.02487 0.00509 0.00435 0.06109 21 9 H 1S -0.00741 -0.02004 -0.01594 0.00626 -0.00742 22 10 H 1S -0.00088 -0.00876 -0.00821 -0.01003 0.00846 23 11 C 1S -0.02233 -0.01327 0.00363 0.00059 0.00393 24 1PX 0.00777 -0.00290 -0.00690 -0.00077 -0.01724 25 1PY -0.00806 -0.01480 -0.02817 -0.00007 -0.00247 26 1PZ 0.00128 0.00059 -0.00127 0.03374 0.00074 27 12 H 1S 0.00159 0.00690 0.00801 0.07963 0.01448 28 13 H 1S 0.00275 0.01051 0.00745 -0.07555 0.01880 29 14 H 1S 0.00352 -0.00293 -0.01893 -0.00551 0.00088 16 17 18 19 20 16 7 C 1S 1.07031 17 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0.18574 26 27 28 29 26 1PZ 1.15250 27 12 H 1S 0.71639 0.85769 28 13 H 1S -0.66039 0.01843 0.85749 29 14 H 1S -0.05834 0.02230 0.02332 0.85648 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.36226 2 1PX 0.00000 1.07882 3 1PY 0.00000 0.00000 1.11251 4 1PZ 0.00000 0.00000 0.00000 1.23084 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78294 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08445 7 1PX 0.00000 0.88019 8 1PY 0.00000 0.00000 1.07575 9 1PZ 0.00000 0.00000 0.00000 1.40032 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83208 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08482 12 1PX 0.00000 0.94601 13 1PY 0.00000 0.00000 1.01288 14 1PZ 0.00000 0.00000 0.00000 1.38369 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81512 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07031 17 1PX 0.00000 1.01375 18 1PY 0.00000 0.00000 1.15375 19 1PZ 0.00000 0.00000 0.00000 1.16200 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86869 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 0.84813 22 10 H 1S 0.00000 0.85263 23 11 C 1S 0.00000 0.00000 1.06728 24 1PX 0.00000 0.00000 0.00000 1.11248 25 1PY 0.00000 0.00000 0.00000 0.00000 1.04412 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 1.15250 27 12 H 1S 0.00000 0.85769 28 13 H 1S 0.00000 0.00000 0.85749 29 14 H 1S 0.00000 0.00000 0.00000 0.85648 Gross orbital populations: 1 1 1 N 1S 1.36226 2 1PX 1.07882 3 1PY 1.11251 4 1PZ 1.23084 5 2 H 1S 0.78294 6 3 C 1S 1.08445 7 1PX 0.88019 8 1PY 1.07575 9 1PZ 1.40032 10 4 H 1S 0.83208 11 5 C 1S 1.08482 12 1PX 0.94601 13 1PY 1.01288 14 1PZ 1.38369 15 6 H 1S 0.81512 16 7 C 1S 1.07031 17 1PX 1.01375 18 1PY 1.15375 19 1PZ 1.16200 20 8 H 1S 0.86869 21 9 H 1S 0.84813 22 10 H 1S 0.85263 23 11 C 1S 1.06728 24 1PX 1.11248 25 1PY 1.04412 26 1PZ 1.15250 27 12 H 1S 0.85769 28 13 H 1S 0.85749 29 14 H 1S 0.85648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 4.784426 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.782945 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.440708 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.427395 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.399811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868688 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848132 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852634 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.376391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857693 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.857495 0.000000 14 H 0.000000 0.856479 Mulliken charges: 1 1 N 0.215574 2 H 0.217055 3 C -0.440708 4 H 0.167916 5 C -0.427395 6 H 0.184879 7 C -0.399811 8 H 0.131312 9 H 0.151868 10 H 0.147366 11 C -0.376391 12 H 0.142307 13 H 0.142505 14 H 0.143521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.432630 3 C -0.272791 5 C -0.242516 7 C 0.030735 11 C 0.051942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9016 Y= 1.2366 Z= 0.0018 Tot= 1.5304 N-N= 1.156573038842D+02 E-N=-1.936069985589D+02 KE=-1.856882572436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.192988 -1.031224 2 O -0.979095 -0.989949 3 O -0.934416 -0.947602 4 O -0.822684 -0.795679 5 O -0.738661 -0.709265 6 O -0.631068 -0.615621 7 O -0.592980 -0.556629 8 O -0.543411 -0.521548 9 O -0.506166 -0.515042 10 O -0.496558 -0.483584 11 O -0.483402 -0.463962 12 O -0.465334 -0.460051 13 O -0.449809 -0.443808 14 O -0.445243 -0.451704 15 O -0.263924 -0.298745 16 V 0.040299 -0.221964 17 V 0.104969 -0.222979 18 V 0.162630 -0.175793 19 V 0.176056 -0.161176 20 V 0.203202 -0.198832 21 V 0.214014 -0.205900 22 V 0.216506 -0.213901 23 V 0.221681 -0.179821 24 V 0.226017 -0.215506 25 V 0.232677 -0.158957 26 V 0.245204 -0.189967 27 V 0.246410 -0.229228 28 V 0.253310 -0.199190 29 V 0.262203 -0.208588 Total kinetic energy from orbitals=-1.856882572436D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007193 -0.000025403 -0.000083697 2 1 -0.000000262 -0.000003547 -0.000005452 3 6 0.000039384 -0.000054035 -0.000031384 4 1 0.000000252 -0.000007205 -0.000008387 5 6 -0.000041246 -0.000016387 -0.000072449 6 1 -0.000009001 0.000009459 -0.000019056 7 6 -0.000027108 0.000051792 0.000095879 8 1 0.000029924 -0.000060347 0.000094406 9 1 0.000012986 0.000069553 0.000016435 10 1 0.000035514 -0.000037940 -0.000063989 11 6 0.000122576 -0.000123425 0.000124733 12 1 0.000028703 0.000012099 -0.000295281 13 1 0.000137036 0.000217268 0.000149080 14 1 -0.000335951 -0.000031882 0.000099161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335951 RMS 0.000098211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000345308 RMS 0.000092122 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00929 0.00966 0.01581 0.01592 0.02467 Eigenvalues --- 0.02488 0.02509 0.06986 0.07218 0.07305 Eigenvalues --- 0.07388 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33571 0.33580 Eigenvalues --- 0.33610 0.33628 0.33706 0.33894 0.34021 Eigenvalues --- 0.34054 0.35719 0.35860 0.43613 0.56889 Eigenvalues --- 0.57612 RFO step: Lambda=-8.15037833D-06 EMin= 9.28990090D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00639256 RMS(Int)= 0.00002013 Iteration 2 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93620 0.00000 0.00000 0.00000 0.00000 1.93620 R2 2.53491 -0.00001 0.00000 -0.00001 -0.00001 2.53489 R3 2.52882 0.00000 0.00000 0.00000 0.00000 2.52882 R4 2.04301 0.00000 0.00000 -0.00001 -0.00001 2.04301 R5 2.80595 -0.00006 0.00000 -0.00018 -0.00018 2.80577 R6 2.04523 -0.00002 0.00000 -0.00005 -0.00005 2.04518 R7 2.81130 -0.00006 0.00000 -0.00017 -0.00017 2.81112 R8 2.07239 -0.00011 0.00000 -0.00032 -0.00032 2.07207 R9 2.07962 -0.00007 0.00000 -0.00020 -0.00020 2.07941 R10 2.07994 -0.00008 0.00000 -0.00023 -0.00023 2.07971 R11 2.08045 -0.00029 0.00000 -0.00087 -0.00087 2.07958 R12 2.08061 -0.00029 0.00000 -0.00086 -0.00086 2.07975 R13 2.07510 -0.00035 0.00000 -0.00102 -0.00102 2.07408 A1 2.02821 0.00001 0.00000 0.00004 0.00004 2.02825 A2 2.03641 0.00001 0.00000 0.00003 0.00003 2.03644 A3 2.21856 -0.00001 0.00000 -0.00006 -0.00006 2.21850 A4 2.08817 0.00001 0.00000 0.00004 0.00003 2.08820 A5 2.14396 -0.00001 0.00000 -0.00004 -0.00005 2.14391 A6 2.05106 0.00000 0.00000 0.00001 0.00001 2.05106 A7 2.12032 0.00000 0.00000 -0.00001 -0.00001 2.12031 A8 2.11464 0.00001 0.00000 0.00005 0.00004 2.11468 A9 2.04820 -0.00001 0.00000 -0.00007 -0.00007 2.04813 A10 1.98663 0.00000 0.00000 -0.00002 -0.00002 1.98661 A11 1.92709 0.00004 0.00000 0.00029 0.00029 1.92738 A12 1.93500 -0.00002 0.00000 -0.00020 -0.00020 1.93480 A13 1.86405 0.00000 0.00000 0.00010 0.00010 1.86415 A14 1.87600 0.00000 0.00000 -0.00008 -0.00008 1.87592 A15 1.86985 -0.00001 0.00000 -0.00008 -0.00008 1.86977 A16 1.94807 0.00002 0.00000 0.00008 0.00008 1.94815 A17 1.95032 0.00006 0.00000 0.00041 0.00041 1.95073 A18 1.93785 0.00001 0.00000 0.00002 0.00002 1.93788 A19 1.87614 -0.00004 0.00000 -0.00021 -0.00021 1.87593 A20 1.87497 -0.00003 0.00000 -0.00024 -0.00024 1.87472 A21 1.87268 -0.00003 0.00000 -0.00010 -0.00010 1.87258 D1 0.00728 -0.00004 0.00000 -0.00050 -0.00050 0.00678 D2 -3.13397 -0.00012 0.00000 -0.00555 -0.00555 -3.13952 D3 -3.13757 0.00006 0.00000 0.00319 0.00319 -3.13438 D4 0.00437 -0.00002 0.00000 -0.00187 -0.00187 0.00251 D5 -3.13006 -0.00005 0.00000 -0.00120 -0.00120 -3.13127 D6 0.00272 -0.00011 0.00000 -0.00516 -0.00516 -0.00244 D7 0.01480 -0.00014 0.00000 -0.00490 -0.00490 0.00989 D8 -3.13561 -0.00020 0.00000 -0.00886 -0.00886 3.13872 D9 -1.12394 0.00008 0.00000 0.00783 0.00783 -1.11612 D10 0.97761 0.00009 0.00000 0.00790 0.00790 0.98551 D11 3.06773 0.00010 0.00000 0.00806 0.00806 3.07579 D12 2.01799 0.00001 0.00000 0.00287 0.00287 2.02087 D13 -2.16364 0.00001 0.00000 0.00295 0.00295 -2.16070 D14 -0.07352 0.00002 0.00000 0.00311 0.00311 -0.07041 D15 0.27779 -0.00001 0.00000 -0.00119 -0.00119 0.27659 D16 2.37394 0.00001 0.00000 -0.00087 -0.00087 2.37307 D17 -1.83972 0.00001 0.00000 -0.00092 -0.00092 -1.84064 D18 -2.87227 -0.00007 0.00000 -0.00499 -0.00499 -2.87725 D19 -0.77611 -0.00005 0.00000 -0.00467 -0.00467 -0.78077 D20 1.29341 -0.00005 0.00000 -0.00472 -0.00472 1.28870 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.020185 0.001800 NO RMS Displacement 0.006392 0.001200 NO Predicted change in Energy=-4.075154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.083463 0.168196 -0.005971 2 1 0 -1.479472 1.054263 -0.334373 3 6 0 0.255225 0.100884 0.046550 4 1 0 0.845591 0.958675 -0.244082 5 6 0 -1.953788 -0.793430 0.323530 6 1 0 -1.620780 -1.756332 0.688529 7 6 0 -3.421105 -0.573179 0.216872 8 1 0 -3.695337 0.296448 -0.392095 9 1 0 -3.908618 -1.447730 -0.239552 10 1 0 -3.869870 -0.434598 1.212153 11 6 0 0.983298 -1.112061 0.497271 12 1 0 0.772344 -1.342968 1.552358 13 1 0 0.708472 -1.997183 -0.096235 14 1 0 2.068445 -0.978709 0.400827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024590 0.000000 3 C 1.341408 2.015740 0.000000 4 H 2.098285 2.328777 1.081112 0.000000 5 C 1.338194 2.017866 2.399220 3.350907 0.000000 6 H 2.115383 2.994285 2.716759 3.784707 1.082265 7 C 2.462491 2.592755 3.741493 4.556725 1.487583 8 H 2.643374 2.342579 3.979648 4.591348 2.175534 9 H 3.263017 3.488512 4.451702 5.328537 2.136944 10 H 3.100202 3.212858 4.319928 5.128099 2.142377 11 C 2.482703 3.383760 1.484748 2.203750 2.959424 12 H 2.855876 3.791721 2.149321 2.920637 3.040363 13 H 2.812125 3.762331 2.151211 2.962728 2.951755 14 H 3.378669 4.154661 2.139813 2.380070 4.027240 6 7 8 9 10 6 H 0.000000 7 C 2.205330 0.000000 8 H 3.112144 1.096492 0.000000 9 H 2.488126 1.100378 1.763779 0.000000 10 H 2.660746 1.100536 1.771582 1.770702 0.000000 11 C 2.689403 4.446097 4.966337 4.958471 4.952096 12 H 2.577618 4.467786 5.140891 5.013315 4.742471 13 H 2.469672 4.379410 4.974115 4.651877 5.011464 14 H 3.781250 5.507581 5.956168 6.029540 6.018130 11 12 13 14 11 C 0.000000 12 H 1.100468 0.000000 13 H 1.100554 1.774806 0.000000 14 H 1.097555 1.771606 1.770278 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044480 0.676133 -0.000892 2 1 0 -0.475932 1.605452 -0.001419 3 6 0 1.296579 0.645553 0.000749 4 1 0 1.852597 1.572697 0.007796 5 6 0 -0.876003 -0.372356 -0.001448 6 1 0 -0.504145 -1.388683 0.008571 7 6 0 -2.351677 -0.184507 0.000337 8 1 0 -2.669480 0.829000 -0.271875 9 1 0 -2.827073 -0.870440 -0.716829 10 1 0 -2.773942 -0.408338 0.991685 11 6 0 2.073043 -0.619982 -0.000889 12 1 0 1.900968 -1.202462 0.916791 13 1 0 1.806303 -1.261389 -0.854508 14 1 0 3.150418 -0.421013 -0.066468 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2653699 2.5997372 2.2851264 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6624356344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000702 0.000045 0.000006 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236488183912E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010403 0.000050673 0.000123253 2 1 0.000001403 -0.000032735 -0.000086122 3 6 -0.000014827 0.000074941 0.000086595 4 1 0.000002073 -0.000045417 -0.000139636 5 6 0.000014230 0.000022859 0.000049056 6 1 0.000001171 -0.000022806 -0.000049156 7 6 -0.000023524 -0.000003486 -0.000029501 8 1 -0.000003471 0.000008020 0.000035813 9 1 -0.000008972 0.000019410 -0.000014779 10 1 0.000012158 -0.000026289 0.000005963 11 6 0.000052741 -0.000066556 0.000003626 12 1 -0.000034384 -0.000030466 -0.000037947 13 1 0.000051579 0.000045974 -0.000000255 14 1 -0.000039773 0.000005879 0.000053090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139636 RMS 0.000046715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092587 RMS 0.000031562 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.34D-06 DEPred=-4.08D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4736D-02 Trust test= 1.31D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00504 0.00937 0.01588 0.01858 0.02113 Eigenvalues --- 0.02472 0.03221 0.06977 0.07217 0.07308 Eigenvalues --- 0.07387 0.15948 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16045 Eigenvalues --- 0.21997 0.22000 0.22004 0.33422 0.33598 Eigenvalues --- 0.33617 0.33630 0.33759 0.33828 0.34046 Eigenvalues --- 0.34980 0.35732 0.35861 0.43613 0.56900 Eigenvalues --- 0.57613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.85207692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45131 -0.45131 Iteration 1 RMS(Cart)= 0.00714622 RMS(Int)= 0.00002614 Iteration 2 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93620 0.00000 0.00000 0.00000 -0.00001 1.93619 R2 2.53489 0.00002 -0.00001 0.00004 0.00004 2.53493 R3 2.52882 0.00001 0.00000 0.00002 0.00002 2.52884 R4 2.04301 0.00000 0.00000 0.00001 0.00001 2.04301 R5 2.80577 0.00006 -0.00008 0.00023 0.00014 2.80591 R6 2.04518 0.00000 -0.00002 0.00001 -0.00001 2.04517 R7 2.81112 0.00002 -0.00008 0.00008 0.00000 2.81113 R8 2.07207 -0.00001 -0.00014 -0.00009 -0.00023 2.07184 R9 2.07941 -0.00001 -0.00009 -0.00004 -0.00014 2.07928 R10 2.07971 0.00000 -0.00010 -0.00004 -0.00014 2.07957 R11 2.07958 -0.00002 -0.00039 -0.00019 -0.00059 2.07900 R12 2.07975 -0.00005 -0.00039 -0.00031 -0.00070 2.07905 R13 2.07408 -0.00004 -0.00046 -0.00029 -0.00075 2.07332 A1 2.02825 0.00000 0.00002 0.00001 0.00003 2.02828 A2 2.03644 0.00000 0.00001 -0.00001 0.00000 2.03644 A3 2.21850 0.00000 -0.00003 0.00000 -0.00003 2.21846 A4 2.08820 0.00000 0.00002 -0.00003 -0.00001 2.08819 A5 2.14391 0.00000 -0.00002 0.00000 -0.00002 2.14389 A6 2.05106 0.00000 0.00000 0.00003 0.00003 2.05109 A7 2.12031 0.00000 0.00000 0.00000 -0.00001 2.12030 A8 2.11468 0.00001 0.00002 0.00007 0.00009 2.11477 A9 2.04813 -0.00001 -0.00003 -0.00005 -0.00008 2.04805 A10 1.98661 0.00001 -0.00001 0.00013 0.00013 1.98674 A11 1.92738 0.00003 0.00013 0.00033 0.00046 1.92784 A12 1.93480 -0.00003 -0.00009 -0.00040 -0.00049 1.93431 A13 1.86415 -0.00001 0.00004 0.00007 0.00011 1.86426 A14 1.87592 0.00000 -0.00004 -0.00008 -0.00012 1.87580 A15 1.86977 0.00000 -0.00004 -0.00006 -0.00010 1.86967 A16 1.94815 0.00000 0.00004 0.00004 0.00007 1.94822 A17 1.95073 0.00001 0.00019 0.00008 0.00027 1.95100 A18 1.93788 0.00001 0.00001 0.00011 0.00012 1.93800 A19 1.87593 -0.00001 -0.00010 -0.00013 -0.00023 1.87570 A20 1.87472 -0.00001 -0.00011 -0.00006 -0.00017 1.87456 A21 1.87258 -0.00001 -0.00005 -0.00006 -0.00010 1.87248 D1 0.00678 -0.00001 -0.00023 -0.00137 -0.00159 0.00518 D2 -3.13952 0.00001 -0.00251 0.00049 -0.00202 -3.14153 D3 -3.13438 -0.00006 0.00144 -0.00385 -0.00241 -3.13679 D4 0.00251 -0.00004 -0.00084 -0.00199 -0.00283 -0.00032 D5 -3.13127 -0.00009 -0.00054 -0.00587 -0.00641 -3.13768 D6 -0.00244 -0.00007 -0.00233 -0.00426 -0.00659 -0.00902 D7 0.00989 -0.00004 -0.00221 -0.00338 -0.00559 0.00430 D8 3.13872 -0.00002 -0.00400 -0.00177 -0.00577 3.13295 D9 -1.11612 0.00004 0.00353 0.00707 0.01060 -1.10552 D10 0.98551 0.00003 0.00356 0.00698 0.01054 0.99605 D11 3.07579 0.00004 0.00364 0.00704 0.01068 3.08647 D12 2.02087 0.00006 0.00130 0.00889 0.01019 2.03105 D13 -2.16070 0.00006 0.00133 0.00880 0.01013 -2.15056 D14 -0.07041 0.00006 0.00140 0.00886 0.01027 -0.06014 D15 0.27659 -0.00005 -0.00054 -0.00525 -0.00578 0.27081 D16 2.37307 -0.00003 -0.00039 -0.00483 -0.00522 2.36785 D17 -1.84064 -0.00003 -0.00042 -0.00494 -0.00535 -1.84599 D18 -2.87725 -0.00003 -0.00225 -0.00370 -0.00595 -2.88321 D19 -0.78077 -0.00001 -0.00211 -0.00328 -0.00539 -0.78616 D20 1.28870 -0.00001 -0.00213 -0.00339 -0.00552 1.28318 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.023168 0.001800 NO RMS Displacement 0.007146 0.001200 NO Predicted change in Energy=-2.847537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.083374 0.166813 -0.010125 2 1 0 -1.479332 1.052065 -0.340769 3 6 0 0.255314 0.099742 0.043184 4 1 0 0.845763 0.956411 -0.250579 5 6 0 -1.953724 -0.794452 0.320400 6 1 0 -1.620611 -1.758525 0.682178 7 6 0 -3.421160 -0.572227 0.219630 8 1 0 -3.696515 0.302297 -0.381549 9 1 0 -3.911141 -1.442700 -0.241749 10 1 0 -3.866433 -0.440842 1.217370 11 6 0 0.983241 -1.111307 0.499459 12 1 0 0.763627 -1.343813 1.552102 13 1 0 0.716879 -1.996671 -0.096854 14 1 0 2.068405 -0.974516 0.413087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024587 0.000000 3 C 1.341427 2.015772 0.000000 4 H 2.098298 2.328809 1.081115 0.000000 5 C 1.338203 2.017875 2.399225 3.350920 0.000000 6 H 2.115381 2.994295 2.716720 3.784695 1.082259 7 C 2.462562 2.592889 3.741543 4.556805 1.487585 8 H 2.642881 2.340880 3.979747 4.591004 2.175526 9 H 3.261970 3.485306 4.451928 5.327659 2.137223 10 H 3.101839 3.217890 4.319692 5.129520 2.141974 11 C 2.482774 3.383848 1.484825 2.203841 2.959429 12 H 2.852009 3.788675 2.149201 2.923600 3.033625 13 H 2.815866 3.765320 2.151186 2.959888 2.958303 14 H 3.378675 4.154728 2.139662 2.379870 4.027224 6 7 8 9 10 6 H 0.000000 7 C 2.205274 0.000000 8 H 3.112536 1.096370 0.000000 9 H 2.489963 1.100307 1.763695 0.000000 10 H 2.658277 1.100461 1.771346 1.770522 0.000000 11 C 2.689298 4.446084 4.967351 4.961269 4.948157 12 H 2.571643 4.459067 5.132403 5.008107 4.729150 13 H 2.475372 4.387776 4.984412 4.663309 5.015430 14 H 3.780994 5.507684 5.957852 6.033488 6.012817 11 12 13 14 11 C 0.000000 12 H 1.100158 0.000000 13 H 1.100185 1.774110 0.000000 14 H 1.097156 1.770926 1.769594 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044477 0.676226 -0.002125 2 1 0 -0.475923 1.605545 -0.002016 3 6 0 1.296598 0.645597 0.000657 4 1 0 1.852635 1.572733 0.007706 5 6 0 -0.876003 -0.372267 -0.005424 6 1 0 -0.504106 -1.388617 -0.002172 7 6 0 -2.351680 -0.184590 0.002742 8 1 0 -2.670428 0.831729 -0.257109 9 1 0 -2.829581 -0.862649 -0.720114 10 1 0 -2.770483 -0.419255 0.992969 11 6 0 2.073028 -0.620050 0.000832 12 1 0 1.891985 -1.206639 0.913785 13 1 0 1.814939 -1.257498 -0.857921 14 1 0 3.150642 -0.421073 -0.053091 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2643680 2.5997724 2.2851018 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6638982016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001013 0.000084 0.000000 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236445538201E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001008 -0.000002274 0.000052358 2 1 0.000001124 0.000000202 0.000001120 3 6 -0.000024107 0.000055101 0.000081906 4 1 0.000001310 -0.000054436 -0.000138550 5 6 0.000026389 0.000025934 0.000034063 6 1 0.000000997 -0.000001249 0.000027860 7 6 0.000017779 -0.000033564 -0.000069837 8 1 -0.000017979 0.000055741 0.000000460 9 1 -0.000001810 -0.000016831 -0.000035382 10 1 -0.000015968 -0.000012915 0.000052818 11 6 -0.000055918 0.000066821 -0.000049054 12 1 -0.000072668 -0.000051736 0.000137703 13 1 -0.000025496 -0.000081537 -0.000122479 14 1 0.000167355 0.000050745 0.000027015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167355 RMS 0.000058468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000169726 RMS 0.000045280 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.26D-06 DEPred=-2.85D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.5128D-02 Trust test= 1.50D+00 RLast= 3.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00191 0.00938 0.01590 0.01848 0.02415 Eigenvalues --- 0.02677 0.03541 0.06976 0.07216 0.07314 Eigenvalues --- 0.07386 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16250 Eigenvalues --- 0.21996 0.22002 0.22006 0.33571 0.33606 Eigenvalues --- 0.33628 0.33729 0.33768 0.34045 0.34182 Eigenvalues --- 0.35716 0.35861 0.41828 0.43613 0.56914 Eigenvalues --- 0.57633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.34746466D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03226 -1.07959 0.04734 Iteration 1 RMS(Cart)= 0.01062250 RMS(Int)= 0.00006668 Iteration 2 RMS(Cart)= 0.00007511 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93619 0.00000 -0.00001 0.00000 -0.00001 1.93618 R2 2.53493 -0.00001 0.00004 -0.00006 -0.00003 2.53490 R3 2.52884 -0.00002 0.00002 -0.00006 -0.00004 2.52880 R4 2.04301 0.00000 0.00001 -0.00003 -0.00003 2.04298 R5 2.80591 0.00002 0.00016 -0.00012 0.00004 2.80595 R6 2.04517 0.00001 -0.00001 0.00002 0.00001 2.04518 R7 2.81113 0.00002 0.00001 -0.00004 -0.00002 2.81110 R8 2.07184 0.00005 -0.00022 0.00010 -0.00012 2.07172 R9 2.07928 0.00003 -0.00013 0.00005 -0.00008 2.07920 R10 2.07957 0.00005 -0.00013 0.00016 0.00003 2.07960 R11 2.07900 0.00016 -0.00056 0.00039 -0.00017 2.07883 R12 2.07905 0.00014 -0.00068 0.00034 -0.00034 2.07871 R13 2.07332 0.00017 -0.00073 0.00040 -0.00033 2.07300 A1 2.02828 0.00000 0.00003 0.00000 0.00003 2.02831 A2 2.03644 0.00000 0.00000 0.00002 0.00003 2.03647 A3 2.21846 0.00000 -0.00003 -0.00002 -0.00006 2.21841 A4 2.08819 0.00001 -0.00001 0.00008 0.00007 2.08826 A5 2.14389 -0.00001 -0.00002 -0.00010 -0.00012 2.14377 A6 2.05109 0.00000 0.00003 0.00003 0.00006 2.05115 A7 2.12030 0.00000 -0.00001 0.00002 0.00001 2.12031 A8 2.11477 0.00000 0.00009 0.00003 0.00012 2.11488 A9 2.04805 0.00000 -0.00008 -0.00005 -0.00013 2.04792 A10 1.98674 0.00001 0.00013 0.00011 0.00024 1.98698 A11 1.92784 -0.00001 0.00046 -0.00007 0.00040 1.92823 A12 1.93431 -0.00001 -0.00049 -0.00016 -0.00065 1.93366 A13 1.86426 0.00000 0.00011 0.00013 0.00024 1.86450 A14 1.87580 0.00000 -0.00012 -0.00009 -0.00020 1.87560 A15 1.86967 0.00001 -0.00009 0.00008 -0.00001 1.86966 A16 1.94822 0.00000 0.00007 0.00003 0.00010 1.94832 A17 1.95100 -0.00005 0.00026 -0.00040 -0.00014 1.95086 A18 1.93800 -0.00001 0.00012 -0.00007 0.00005 1.93805 A19 1.87570 0.00002 -0.00023 0.00014 -0.00009 1.87561 A20 1.87456 0.00001 -0.00016 0.00007 -0.00009 1.87447 A21 1.87248 0.00003 -0.00010 0.00026 0.00016 1.87264 D1 0.00518 -0.00002 -0.00162 -0.00213 -0.00376 0.00142 D2 -3.14153 0.00002 -0.00182 -0.00103 -0.00284 3.13881 D3 -3.13679 -0.00005 -0.00264 -0.00103 -0.00366 -3.14045 D4 -0.00032 -0.00001 -0.00283 0.00008 -0.00275 -0.00307 D5 -3.13768 -0.00001 -0.00656 0.00052 -0.00604 3.13946 D6 -0.00902 0.00002 -0.00655 0.00035 -0.00620 -0.01523 D7 0.00430 0.00002 -0.00554 -0.00060 -0.00614 -0.00184 D8 3.13295 0.00005 -0.00554 -0.00076 -0.00630 3.12665 D9 -1.10552 0.00003 0.01057 0.00799 0.01856 -1.08696 D10 0.99605 0.00002 0.01051 0.00790 0.01841 1.01446 D11 3.08647 0.00002 0.01064 0.00792 0.01856 3.10504 D12 2.03105 0.00007 0.01038 0.00907 0.01945 2.05050 D13 -2.15056 0.00006 0.01032 0.00899 0.01931 -2.13125 D14 -0.06014 0.00006 0.01045 0.00901 0.01946 -0.04068 D15 0.27081 -0.00004 -0.00591 -0.00485 -0.01077 0.26004 D16 2.36785 -0.00003 -0.00535 -0.00465 -0.01000 2.35785 D17 -1.84599 -0.00004 -0.00548 -0.00470 -0.01018 -1.85617 D18 -2.88321 -0.00001 -0.00591 -0.00501 -0.01092 -2.89412 D19 -0.78616 -0.00001 -0.00534 -0.00481 -0.01015 -0.79631 D20 1.28318 -0.00001 -0.00548 -0.00485 -0.01033 1.27285 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.036865 0.001800 NO RMS Displacement 0.010622 0.001200 NO Predicted change in Energy=-3.030933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.083206 0.164904 -0.015765 2 1 0 -1.479097 1.049056 -0.349409 3 6 0 0.255453 0.098001 0.038121 4 1 0 0.846113 0.952444 -0.261586 5 6 0 -1.953582 -0.795262 0.317782 6 1 0 -1.620408 -1.760061 0.677577 7 6 0 -3.421112 -0.570898 0.223506 8 1 0 -3.697693 0.310476 -0.366890 9 1 0 -3.913423 -1.435842 -0.245622 10 1 0 -3.862862 -0.450021 1.224150 11 6 0 0.983028 -1.110423 0.501919 12 1 0 0.748733 -1.347379 1.550302 13 1 0 0.730550 -1.995230 -0.100897 14 1 0 2.068447 -0.967489 0.432595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024583 0.000000 3 C 1.341413 2.015774 0.000000 4 H 2.098314 2.328873 1.081100 0.000000 5 C 1.338181 2.017867 2.399160 3.350886 0.000000 6 H 2.115373 2.994296 2.716644 3.784632 1.082264 7 C 2.462612 2.593049 3.741514 4.556873 1.487572 8 H 2.641972 2.338370 3.979515 4.590140 2.175627 9 H 3.259655 3.480149 4.451148 5.325162 2.137462 10 H 3.105158 3.225780 4.320591 5.133105 2.141505 11 C 2.482696 3.383809 1.484844 2.203884 2.959208 12 H 2.845271 3.783520 2.149218 2.929438 3.021001 13 H 2.821904 3.769877 2.150968 2.954312 2.969812 14 H 3.378796 4.154882 2.139585 2.379523 4.027352 6 7 8 9 10 6 H 0.000000 7 C 2.205182 0.000000 8 H 3.113382 1.096305 0.000000 9 H 2.493057 1.100263 1.763767 0.000000 10 H 2.653968 1.100474 1.771171 1.770489 0.000000 11 C 2.689008 4.445790 4.968192 4.963864 4.943723 12 H 2.558277 4.444200 5.118086 4.996886 4.709398 13 H 2.487635 4.401165 4.999637 4.679781 5.024227 14 H 3.780983 5.507836 5.959927 6.038386 6.006226 11 12 13 14 11 C 0.000000 12 H 1.100068 0.000000 13 H 1.100007 1.773837 0.000000 14 H 1.096982 1.770658 1.769416 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044416 0.676358 -0.003466 2 1 0 -0.475822 1.605690 -0.001937 3 6 0 1.296638 0.645626 0.000697 4 1 0 1.852801 1.572677 0.006694 5 6 0 -0.875942 -0.372095 -0.009683 6 1 0 -0.504052 -1.388450 -0.013661 7 6 0 -2.351583 -0.184666 0.005272 8 1 0 -2.671229 0.835657 -0.236909 9 1 0 -2.831715 -0.851093 -0.726800 10 1 0 -2.767175 -0.435276 0.992957 11 6 0 2.072822 -0.620193 0.002691 12 1 0 1.876457 -1.214849 0.907111 13 1 0 1.828982 -1.249776 -0.865747 14 1 0 3.151054 -0.421119 -0.031307 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2619695 2.6000612 2.2852819 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6660088417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001641 0.000176 0.000015 Ang= -0.19 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) = 0.236400840923E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006963 0.000001865 0.000026502 2 1 -0.000003193 0.000023285 0.000053425 3 6 -0.000003687 0.000034058 0.000027915 4 1 0.000000743 -0.000042329 -0.000112696 5 6 0.000020214 0.000012799 0.000027801 6 1 -0.000000791 0.000017252 0.000092157 7 6 0.000029269 -0.000056269 -0.000090743 8 1 -0.000022843 0.000075167 -0.000014371 9 1 0.000001390 -0.000037979 -0.000049922 10 1 -0.000033891 -0.000003399 0.000057718 11 6 -0.000103027 0.000119897 -0.000066302 12 1 -0.000067958 -0.000060499 0.000201690 13 1 -0.000062047 -0.000147179 -0.000174166 14 1 0.000252785 0.000063331 0.000020993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252785 RMS 0.000078732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000257045 RMS 0.000067389 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.47D-06 DEPred=-3.03D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 5.0454D-01 1.6440D-01 Trust test= 1.47D+00 RLast= 5.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00940 0.01590 0.01831 0.02446 Eigenvalues --- 0.02925 0.04154 0.06982 0.07215 0.07311 Eigenvalues --- 0.07390 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16030 0.16348 Eigenvalues --- 0.21995 0.22003 0.22009 0.33583 0.33607 Eigenvalues --- 0.33628 0.33732 0.33768 0.34045 0.34210 Eigenvalues --- 0.35717 0.35861 0.43610 0.44409 0.56925 Eigenvalues --- 0.57630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.82447197D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.38284 -4.03052 1.33966 0.30802 Iteration 1 RMS(Cart)= 0.01468049 RMS(Int)= 0.00014634 Iteration 2 RMS(Cart)= 0.00015813 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93618 0.00000 -0.00001 0.00003 0.00002 1.93620 R2 2.53490 0.00001 -0.00012 0.00020 0.00008 2.53499 R3 2.52880 0.00000 -0.00013 0.00015 0.00003 2.52882 R4 2.04298 0.00000 -0.00007 0.00004 -0.00003 2.04295 R5 2.80595 0.00002 -0.00010 0.00020 0.00010 2.80605 R6 2.04518 0.00002 0.00006 0.00001 0.00006 2.04525 R7 2.81110 0.00003 -0.00001 0.00004 0.00003 2.81114 R8 2.07172 0.00007 0.00018 -0.00012 0.00006 2.07178 R9 2.07920 0.00005 0.00009 -0.00001 0.00008 2.07928 R10 2.07960 0.00007 0.00036 -0.00014 0.00022 2.07982 R11 2.07883 0.00022 0.00083 -0.00038 0.00044 2.07927 R12 2.07871 0.00023 0.00061 -0.00021 0.00040 2.07911 R13 2.07300 0.00026 0.00077 -0.00037 0.00040 2.07340 A1 2.02831 0.00000 0.00001 0.00002 0.00003 2.02834 A2 2.03647 -0.00001 0.00005 -0.00008 -0.00003 2.03644 A3 2.21841 0.00001 -0.00006 0.00006 0.00001 2.21841 A4 2.08826 0.00000 0.00017 -0.00012 0.00005 2.08831 A5 2.14377 0.00000 -0.00024 0.00011 -0.00013 2.14364 A6 2.05115 0.00000 0.00009 0.00001 0.00009 2.05124 A7 2.12031 0.00000 0.00005 0.00002 0.00007 2.12038 A8 2.11488 0.00000 0.00011 0.00010 0.00022 2.11510 A9 2.04792 -0.00001 -0.00015 -0.00012 -0.00027 2.04765 A10 1.98698 0.00001 0.00037 -0.00007 0.00030 1.98728 A11 1.92823 -0.00004 0.00009 0.00003 0.00012 1.92836 A12 1.93366 0.00001 -0.00069 0.00019 -0.00050 1.93316 A13 1.86450 0.00001 0.00036 0.00002 0.00039 1.86489 A14 1.87560 -0.00001 -0.00027 -0.00020 -0.00047 1.87512 A15 1.86966 0.00001 0.00015 0.00002 0.00017 1.86983 A16 1.94832 0.00001 0.00009 0.00040 0.00049 1.94881 A17 1.95086 -0.00007 -0.00091 0.00009 -0.00081 1.95005 A18 1.93805 -0.00001 -0.00008 0.00009 0.00001 1.93806 A19 1.87561 0.00003 0.00023 -0.00014 0.00010 1.87571 A20 1.87447 0.00000 0.00014 -0.00047 -0.00033 1.87414 A21 1.87264 0.00004 0.00058 -0.00002 0.00057 1.87321 D1 0.00142 0.00000 -0.00617 0.00082 -0.00535 -0.00392 D2 3.13881 0.00005 -0.00175 0.00007 -0.00168 3.13713 D3 -3.14045 -0.00004 -0.00574 0.00037 -0.00537 3.13736 D4 -0.00307 0.00001 -0.00132 -0.00038 -0.00170 -0.00477 D5 3.13946 0.00006 -0.00347 0.00107 -0.00240 3.13706 D6 -0.01523 0.00009 -0.00234 0.00152 -0.00081 -0.01604 D7 -0.00184 0.00009 -0.00390 0.00153 -0.00238 -0.00422 D8 3.12665 0.00013 -0.00277 0.00198 -0.00079 3.12587 D9 -1.08696 0.00001 0.02434 0.00562 0.02997 -1.05700 D10 1.01446 0.00001 0.02407 0.00579 0.02987 1.04433 D11 3.10504 0.00000 0.02415 0.00590 0.03005 3.13508 D12 2.05050 0.00006 0.02868 0.00489 0.03356 2.08407 D13 -2.13125 0.00006 0.02841 0.00506 0.03346 -2.09779 D14 -0.04068 0.00005 0.02849 0.00516 0.03365 -0.00704 D15 0.26004 -0.00004 -0.01576 -0.00448 -0.02023 0.23981 D16 2.35785 -0.00004 -0.01496 -0.00447 -0.01944 2.33841 D17 -1.85617 -0.00004 -0.01516 -0.00430 -0.01946 -1.87563 D18 -2.89412 0.00000 -0.01467 -0.00404 -0.01871 -2.91283 D19 -0.79631 -0.00001 -0.01387 -0.00404 -0.01791 -0.81422 D20 1.27285 0.00000 -0.01407 -0.00386 -0.01793 1.25492 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.051020 0.001800 NO RMS Displacement 0.014681 0.001200 NO Predicted change in Energy=-6.313051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.083039 0.163202 -0.020706 2 1 0 -1.478854 1.045631 -0.358995 3 6 0 0.255702 0.095614 0.031367 4 1 0 0.846627 0.945991 -0.279125 5 6 0 -1.953586 -0.794306 0.320014 6 1 0 -1.620564 -1.758006 0.682983 7 6 0 -3.421179 -0.569356 0.227872 8 1 0 -3.698100 0.320303 -0.349860 9 1 0 -3.912918 -1.427991 -0.253393 10 1 0 -3.863180 -0.462494 1.230128 11 6 0 0.982964 -1.109947 0.503207 12 1 0 0.727324 -1.356788 1.544545 13 1 0 0.751127 -1.992240 -0.111848 14 1 0 2.068618 -0.957337 0.459594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024593 0.000000 3 C 1.341457 2.015837 0.000000 4 H 2.098368 2.328985 1.081082 0.000000 5 C 1.338194 2.017868 2.399214 3.350939 0.000000 6 H 2.115456 2.994358 2.716779 3.784743 1.082298 7 C 2.462790 2.593304 3.741691 4.557136 1.487589 8 H 2.640373 2.334788 3.978488 4.588140 2.175870 9 H 3.254882 3.471977 4.447454 5.318808 2.137600 10 H 3.112116 3.238018 4.325933 5.142369 2.141251 11 C 2.482693 3.383853 1.484898 2.203976 2.959141 12 H 2.835100 3.776546 2.149792 2.939863 3.000523 13 H 2.831678 3.776580 2.150602 2.944537 2.989486 14 H 3.379236 4.155301 2.139801 2.379417 4.027927 6 7 8 9 10 6 H 0.000000 7 C 2.205046 0.000000 8 H 3.114849 1.096336 0.000000 9 H 2.498118 1.100308 1.764082 0.000000 10 H 2.647082 1.100591 1.770984 1.770732 0.000000 11 C 2.688989 4.445731 4.968471 4.964197 4.942947 12 H 2.532952 4.423093 5.097625 4.976896 4.687360 13 H 2.512278 4.421328 5.019972 4.700183 5.043099 14 H 3.781672 5.508366 5.961763 6.042238 6.002068 11 12 13 14 11 C 0.000000 12 H 1.100303 0.000000 13 H 1.100218 1.774261 0.000000 14 H 1.097195 1.770805 1.770128 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044333 0.676487 -0.003258 2 1 0 -0.475709 1.605841 -0.000627 3 6 0 1.296764 0.645665 0.000731 4 1 0 1.853037 1.572646 0.002704 5 6 0 -0.875939 -0.371912 -0.010610 6 1 0 -0.504179 -1.388332 -0.018001 7 6 0 -2.351615 -0.184734 0.005712 8 1 0 -2.671097 0.840574 -0.214802 9 1 0 -2.830642 -0.835634 -0.740973 10 1 0 -2.768466 -0.456112 0.987492 11 6 0 2.072722 -0.620354 0.003293 12 1 0 1.853767 -1.229056 0.893353 13 1 0 1.850352 -1.236189 -0.880891 14 1 0 3.151673 -0.421134 -0.000208 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2587587 2.6000507 2.2852246 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6635968088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002407 0.000342 0.000020 Ang= -0.28 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) = 0.236334433046E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000008874 -0.000028136 0.000012483 2 1 0.000001139 0.000019310 0.000051727 3 6 -0.000017848 -0.000050052 -0.000044988 4 1 -0.000004317 -0.000008795 -0.000018180 5 6 0.000026776 0.000021871 -0.000013860 6 1 0.000001987 0.000037186 0.000106777 7 6 0.000027005 -0.000034545 -0.000039482 8 1 -0.000012419 0.000049735 0.000001567 9 1 0.000009136 -0.000024664 -0.000039433 10 1 -0.000022156 -0.000008664 0.000006943 11 6 -0.000088878 0.000089513 -0.000037852 12 1 -0.000013215 -0.000029204 0.000086492 13 1 -0.000043202 -0.000068792 -0.000090155 14 1 0.000127118 0.000035237 0.000017963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127118 RMS 0.000046497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000129968 RMS 0.000041722 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.64D-06 DEPred=-6.31D-07 R= 1.05D+01 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 5.0454D-01 2.7345D-01 Trust test= 1.05D+01 RLast= 9.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00058 0.00960 0.01592 0.01818 0.02467 Eigenvalues --- 0.03017 0.03688 0.06986 0.07218 0.07308 Eigenvalues --- 0.07392 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16057 0.16236 Eigenvalues --- 0.21995 0.22003 0.22009 0.33586 0.33614 Eigenvalues --- 0.33636 0.33731 0.33763 0.34044 0.34319 Eigenvalues --- 0.35717 0.35862 0.37423 0.43614 0.56972 Eigenvalues --- 0.57693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.50906936D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.54357 -3.17702 2.07641 -0.17427 -0.26869 Iteration 1 RMS(Cart)= 0.01162968 RMS(Int)= 0.00008655 Iteration 2 RMS(Cart)= 0.00009369 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93620 0.00000 0.00004 -0.00003 0.00000 1.93620 R2 2.53499 -0.00004 0.00018 -0.00030 -0.00012 2.53487 R3 2.52882 -0.00004 0.00011 -0.00027 -0.00016 2.52867 R4 2.04295 0.00000 0.00000 -0.00004 -0.00004 2.04290 R5 2.80605 -0.00004 0.00011 -0.00037 -0.00026 2.80579 R6 2.04525 0.00000 0.00006 -0.00003 0.00003 2.04528 R7 2.81114 0.00000 0.00005 -0.00011 -0.00006 2.81107 R8 2.07178 0.00004 0.00011 0.00000 0.00011 2.07189 R9 2.07928 0.00003 0.00015 0.00000 0.00015 2.07943 R10 2.07982 0.00001 0.00018 -0.00012 0.00006 2.07987 R11 2.07927 0.00009 0.00047 -0.00018 0.00029 2.07956 R12 2.07911 0.00011 0.00063 -0.00020 0.00042 2.07953 R13 2.07340 0.00013 0.00055 -0.00013 0.00042 2.07382 A1 2.02834 0.00000 0.00002 0.00003 0.00004 2.02838 A2 2.03644 0.00000 -0.00008 0.00013 0.00005 2.03649 A3 2.21841 -0.00001 0.00007 -0.00016 -0.00010 2.21832 A4 2.08831 0.00000 -0.00003 0.00003 0.00000 2.08830 A5 2.14364 0.00000 -0.00003 -0.00009 -0.00012 2.14352 A6 2.05124 0.00000 0.00006 0.00006 0.00012 2.05136 A7 2.12038 0.00000 0.00008 -0.00009 0.00000 2.12038 A8 2.11510 0.00000 0.00020 -0.00002 0.00018 2.11528 A9 2.04765 0.00000 -0.00027 0.00010 -0.00016 2.04748 A10 1.98728 0.00000 0.00012 0.00008 0.00020 1.98747 A11 1.92836 -0.00004 -0.00017 -0.00010 -0.00027 1.92808 A12 1.93316 0.00003 0.00002 0.00001 0.00003 1.93319 A13 1.86489 0.00001 0.00028 0.00007 0.00035 1.86524 A14 1.87512 -0.00002 -0.00047 -0.00005 -0.00051 1.87461 A15 1.86983 0.00001 0.00023 -0.00001 0.00021 1.87005 A16 1.94881 0.00003 0.00065 0.00013 0.00078 1.94959 A17 1.95005 -0.00006 -0.00080 -0.00021 -0.00100 1.94905 A18 1.93806 -0.00001 -0.00001 -0.00003 -0.00004 1.93802 A19 1.87571 0.00002 0.00014 0.00002 0.00015 1.87586 A20 1.87414 -0.00001 -0.00051 -0.00004 -0.00055 1.87359 A21 1.87321 0.00003 0.00054 0.00014 0.00068 1.87388 D1 -0.00392 0.00002 -0.00296 0.00118 -0.00177 -0.00570 D2 3.13713 0.00004 -0.00032 0.00094 0.00061 3.13774 D3 3.13736 0.00000 -0.00252 0.00043 -0.00209 3.13527 D4 -0.00477 0.00002 0.00011 0.00018 0.00029 -0.00448 D5 3.13706 0.00007 0.00300 -0.00003 0.00297 3.14004 D6 -0.01604 0.00009 0.00457 -0.00002 0.00455 -0.01149 D7 -0.00422 0.00009 0.00257 0.00072 0.00329 -0.00093 D8 3.12587 0.00011 0.00413 0.00073 0.00487 3.13074 D9 -1.05700 0.00000 0.02274 0.00118 0.02393 -1.03307 D10 1.04433 0.00000 0.02282 0.00116 0.02397 1.06830 D11 3.13508 0.00000 0.02296 0.00117 0.02413 -3.12397 D12 2.08407 0.00002 0.02532 0.00094 0.02626 2.11033 D13 -2.09779 0.00002 0.02539 0.00092 0.02631 -2.07148 D14 -0.00704 0.00002 0.02554 0.00093 0.02647 0.01943 D15 0.23981 -0.00002 -0.01653 -0.00330 -0.01983 0.21998 D16 2.33841 -0.00003 -0.01621 -0.00323 -0.01944 2.31897 D17 -1.87563 -0.00003 -0.01602 -0.00330 -0.01933 -1.89496 D18 -2.91283 -0.00001 -0.01502 -0.00329 -0.01832 -2.93115 D19 -0.81422 -0.00002 -0.01470 -0.00322 -0.01792 -0.83215 D20 1.25492 -0.00001 -0.01452 -0.00329 -0.01781 1.23711 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.035634 0.001800 NO RMS Displacement 0.011630 0.001200 NO Predicted change in Energy=-1.234183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082914 0.162522 -0.022736 2 1 0 -1.478642 1.043378 -0.365209 3 6 0 0.255816 0.093687 0.026234 4 1 0 0.846912 0.940902 -0.292386 5 6 0 -1.953511 -0.792073 0.325624 6 1 0 -1.620577 -1.753012 0.695963 7 6 0 -3.421080 -0.568492 0.230369 8 1 0 -3.697507 0.326910 -0.338778 9 1 0 -3.909416 -1.423044 -0.261685 10 1 0 -3.866989 -0.472632 1.232039 11 6 0 0.982721 -1.110149 0.502583 12 1 0 0.711675 -1.366031 1.537986 13 1 0 0.766296 -1.989460 -0.122672 14 1 0 2.068157 -0.950230 0.478450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024595 0.000000 3 C 1.341393 2.015809 0.000000 4 H 2.098289 2.328950 1.081058 0.000000 5 C 1.338112 2.017828 2.399027 3.350747 0.000000 6 H 2.115392 2.994334 2.716558 3.784510 1.082313 7 C 2.462817 2.593435 3.741620 4.557116 1.487556 8 H 2.638749 2.331821 3.976982 4.585944 2.176022 9 H 3.249651 3.464480 4.442131 5.311482 2.137433 10 H 3.119128 3.248645 4.332691 5.151972 2.141269 11 C 2.482439 3.383644 1.484763 2.203912 2.958706 12 H 2.827168 3.771590 2.150344 2.947964 2.983700 13 H 2.839119 3.781095 2.149946 2.936379 3.005338 14 H 3.379150 4.155239 2.139823 2.379497 4.027676 6 7 8 9 10 6 H 0.000000 7 C 2.204921 0.000000 8 H 3.116152 1.096396 0.000000 9 H 2.502949 1.100385 1.764422 0.000000 10 H 2.640667 1.100621 1.770722 1.770959 0.000000 11 C 2.688463 4.445330 4.967651 4.961352 4.945526 12 H 2.509613 4.407448 5.082241 4.959490 4.675033 13 H 2.534410 4.435979 5.033667 4.711946 5.059975 14 H 3.781339 5.508084 5.961696 6.041749 6.001829 11 12 13 14 11 C 0.000000 12 H 1.100455 0.000000 13 H 1.100441 1.774664 0.000000 14 H 1.097418 1.770749 1.770928 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044238 0.676573 -0.001814 2 1 0 -0.475563 1.605954 0.000731 3 6 0 1.296796 0.645625 0.000604 4 1 0 1.853147 1.572533 -0.000349 5 6 0 -0.875802 -0.371764 -0.007840 6 1 0 -0.504041 -1.388216 -0.012299 7 6 0 -2.351511 -0.184776 0.003962 8 1 0 -2.670094 0.844014 -0.201418 9 1 0 -2.826491 -0.823816 -0.755557 10 1 0 -2.773375 -0.471622 0.979214 11 6 0 2.072418 -0.620443 0.002297 12 1 0 1.836882 -1.240812 0.880174 13 1 0 1.866344 -1.224471 -0.894171 14 1 0 3.151456 -0.421431 0.022234 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2581145 2.6004421 2.2855025 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6658318332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001902 0.000310 0.000018 Ang= -0.22 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) = 0.236300447235E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000023807 0.000022351 -0.000043934 2 1 -0.000002204 0.000003694 0.000000323 3 6 0.000024106 0.000012991 -0.000052848 4 1 0.000009285 0.000025484 0.000035297 5 6 -0.000027049 -0.000018339 0.000004788 6 1 -0.000004690 0.000009099 0.000056193 7 6 -0.000013210 -0.000005804 -0.000000410 8 1 -0.000003430 0.000017958 0.000020469 9 1 -0.000000921 -0.000002751 -0.000023073 10 1 -0.000005245 -0.000017381 -0.000010765 11 6 0.000021254 -0.000027289 0.000008106 12 1 0.000020481 -0.000002007 0.000006675 13 1 -0.000010014 -0.000012344 0.000001328 14 1 0.000015445 -0.000005663 -0.000002150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056193 RMS 0.000020178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000080719 RMS 0.000021865 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.40D-06 DEPred=-1.23D-06 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 5.0454D-01 2.3250D-01 Trust test= 2.75D+00 RLast= 7.75D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00997 0.01592 0.01791 0.01994 Eigenvalues --- 0.02490 0.03080 0.06976 0.07220 0.07308 Eigenvalues --- 0.07389 0.15883 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16093 Eigenvalues --- 0.21995 0.22002 0.22097 0.33540 0.33603 Eigenvalues --- 0.33626 0.33732 0.33764 0.34044 0.34349 Eigenvalues --- 0.35139 0.35728 0.35872 0.43614 0.57095 Eigenvalues --- 0.57838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.61751601D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09214 0.18594 -0.86972 0.95250 -0.36086 Iteration 1 RMS(Cart)= 0.00263845 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93620 0.00000 0.00001 0.00000 0.00001 1.93621 R2 2.53487 0.00008 0.00004 0.00008 0.00012 2.53499 R3 2.52867 0.00006 0.00002 0.00005 0.00007 2.52874 R4 2.04290 0.00001 0.00001 0.00003 0.00003 2.04294 R5 2.80579 0.00007 0.00004 0.00011 0.00015 2.80594 R6 2.04528 0.00001 0.00001 0.00002 0.00003 2.04531 R7 2.81107 0.00002 0.00002 0.00003 0.00005 2.81113 R8 2.07189 0.00000 0.00002 0.00001 0.00003 2.07192 R9 2.07943 0.00001 0.00004 0.00003 0.00006 2.07949 R10 2.07987 -0.00001 0.00000 -0.00002 -0.00002 2.07985 R11 2.07956 0.00000 0.00004 0.00000 0.00004 2.07960 R12 2.07953 0.00001 0.00010 0.00000 0.00010 2.07963 R13 2.07382 0.00001 0.00007 0.00003 0.00011 2.07392 A1 2.02838 -0.00001 0.00000 -0.00006 -0.00006 2.02832 A2 2.03649 -0.00002 -0.00002 -0.00004 -0.00006 2.03643 A3 2.21832 0.00003 0.00001 0.00010 0.00012 2.21844 A4 2.08830 -0.00001 -0.00003 -0.00003 -0.00007 2.08824 A5 2.14352 0.00003 0.00002 0.00012 0.00014 2.14366 A6 2.05136 -0.00002 0.00001 -0.00008 -0.00007 2.05129 A7 2.12038 0.00000 0.00001 0.00002 0.00003 2.12041 A8 2.11528 0.00001 0.00004 0.00004 0.00008 2.11536 A9 2.04748 -0.00001 -0.00004 -0.00006 -0.00010 2.04738 A10 1.98747 0.00000 0.00000 0.00006 0.00006 1.98753 A11 1.92808 -0.00001 -0.00006 -0.00002 -0.00007 1.92801 A12 1.93319 0.00001 0.00007 -0.00002 0.00005 1.93324 A13 1.86524 0.00000 0.00004 0.00006 0.00009 1.86534 A14 1.87461 -0.00001 -0.00010 -0.00006 -0.00016 1.87445 A15 1.87005 0.00000 0.00004 -0.00001 0.00003 1.87008 A16 1.94959 0.00002 0.00018 0.00010 0.00027 1.94987 A17 1.94905 0.00000 -0.00014 -0.00005 -0.00019 1.94885 A18 1.93802 0.00000 0.00001 0.00001 0.00002 1.93804 A19 1.87586 -0.00001 0.00001 -0.00001 0.00000 1.87586 A20 1.87359 -0.00001 -0.00015 -0.00007 -0.00022 1.87337 A21 1.87388 0.00000 0.00009 0.00003 0.00012 1.87400 D1 -0.00570 0.00002 0.00000 0.00053 0.00053 -0.00517 D2 3.13774 0.00001 0.00055 0.00008 0.00062 3.13837 D3 3.13527 0.00002 -0.00039 0.00078 0.00040 3.13566 D4 -0.00448 0.00001 0.00016 0.00033 0.00049 -0.00399 D5 3.14004 0.00002 0.00087 0.00036 0.00123 3.14127 D6 -0.01149 0.00002 0.00149 0.00003 0.00152 -0.00997 D7 -0.00093 0.00002 0.00126 0.00011 0.00136 0.00044 D8 3.13074 0.00002 0.00187 -0.00022 0.00165 3.13239 D9 -1.03307 -0.00001 0.00338 0.00050 0.00389 -1.02918 D10 1.06830 -0.00001 0.00342 0.00052 0.00394 1.07224 D11 -3.12397 -0.00001 0.00345 0.00052 0.00397 -3.12000 D12 2.11033 -0.00001 0.00392 0.00006 0.00398 2.11431 D13 -2.07148 -0.00001 0.00396 0.00007 0.00403 -2.06745 D14 0.01943 -0.00001 0.00399 0.00008 0.00407 0.02349 D15 0.21998 -0.00002 -0.00317 -0.00314 -0.00631 0.21367 D16 2.31897 -0.00002 -0.00316 -0.00304 -0.00620 2.31278 D17 -1.89496 -0.00002 -0.00310 -0.00307 -0.00617 -1.90113 D18 -2.93115 -0.00002 -0.00258 -0.00345 -0.00603 -2.93718 D19 -0.83215 -0.00002 -0.00257 -0.00335 -0.00592 -0.83807 D20 1.23711 -0.00002 -0.00251 -0.00339 -0.00590 1.23121 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008059 0.001800 NO RMS Displacement 0.002638 0.001200 NO Predicted change in Energy=-3.435955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082944 0.162300 -0.023111 2 1 0 -1.478611 1.042682 -0.366884 3 6 0 0.255864 0.093190 0.025104 4 1 0 0.846918 0.939914 -0.294956 5 6 0 -1.953708 -0.791430 0.327343 6 1 0 -1.620948 -1.751465 0.700228 7 6 0 -3.421284 -0.568298 0.230691 8 1 0 -3.697416 0.328954 -0.335710 9 1 0 -3.908382 -1.421486 -0.265019 10 1 0 -3.868759 -0.476063 1.231990 11 6 0 0.982989 -1.110250 0.502359 12 1 0 0.709854 -1.367469 1.536906 13 1 0 0.769014 -1.989238 -0.124281 14 1 0 2.068354 -0.949064 0.481123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024600 0.000000 3 C 1.341457 2.015835 0.000000 4 H 2.098321 2.328910 1.081076 0.000000 5 C 1.338152 2.017830 2.399189 3.350868 0.000000 6 H 2.115458 2.994369 2.716793 3.784742 1.082330 7 C 2.462929 2.593517 3.741824 4.557253 1.487584 8 H 2.638363 2.330982 3.976706 4.585402 2.176101 9 H 3.248076 3.462122 4.440648 5.309424 2.137431 10 H 3.121466 3.252044 4.335104 5.155013 2.141322 11 C 2.482656 3.383810 1.484841 2.203950 2.959133 12 H 2.826300 3.771290 2.150623 2.949325 2.981515 13 H 2.840616 3.781959 2.149918 2.935154 3.008641 14 H 3.379358 4.155373 2.139946 2.379588 4.028086 6 7 8 9 10 6 H 0.000000 7 C 2.204894 0.000000 8 H 3.116573 1.096412 0.000000 9 H 2.504584 1.100419 1.764524 0.000000 10 H 2.638574 1.100609 1.770619 1.770997 0.000000 11 C 2.689014 4.445799 4.967883 4.960972 4.947121 12 H 2.506017 4.405811 5.080214 4.957616 4.674535 13 H 2.539344 4.438881 5.036637 4.713829 5.063408 14 H 3.781904 5.508522 5.961933 6.041629 6.003069 11 12 13 14 11 C 0.000000 12 H 1.100478 0.000000 13 H 1.100492 1.774722 0.000000 14 H 1.097474 1.770667 1.771090 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044274 0.676515 -0.001410 2 1 0 -0.475584 1.605908 0.000814 3 6 0 1.296825 0.645618 0.000579 4 1 0 1.853087 1.572600 -0.000523 5 6 0 -0.875947 -0.371789 -0.006781 6 1 0 -0.504291 -1.388304 -0.009732 7 6 0 -2.351694 -0.184772 0.003338 8 1 0 -2.669932 0.845021 -0.197589 9 1 0 -2.825321 -0.820210 -0.760086 10 1 0 -2.775317 -0.476192 0.976456 11 6 0 2.072713 -0.620379 0.001866 12 1 0 1.834852 -1.242903 0.877616 13 1 0 1.869335 -1.222364 -0.896652 14 1 0 3.151706 -0.421228 0.025556 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2590125 2.5999416 2.2851301 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6620175255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000463 0.000060 -0.000011 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236295000874E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012614 -0.000027142 -0.000036245 2 1 0.000001124 -0.000002303 -0.000009782 3 6 -0.000016692 -0.000023010 -0.000011261 4 1 0.000001732 0.000015311 0.000038366 5 6 0.000002409 0.000015560 0.000002974 6 1 0.000000195 0.000012513 0.000030633 7 6 0.000003295 -0.000001124 -0.000006030 8 1 0.000001763 0.000008924 0.000026098 9 1 0.000001889 0.000006541 -0.000016695 10 1 0.000002660 -0.000018797 -0.000006802 11 6 -0.000001481 -0.000003979 -0.000003561 12 1 0.000014478 0.000014219 -0.000013895 13 1 -0.000007189 0.000009462 0.000020360 14 1 -0.000016796 -0.000006175 -0.000014162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038366 RMS 0.000015090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025628 RMS 0.000011258 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.45D-07 DEPred=-3.44D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00377 0.01587 0.01835 0.02197 Eigenvalues --- 0.02500 0.03131 0.06983 0.07221 0.07309 Eigenvalues --- 0.07389 0.15931 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16018 0.16211 Eigenvalues --- 0.21993 0.21999 0.22692 0.33544 0.33597 Eigenvalues --- 0.33621 0.33734 0.33761 0.34044 0.34823 Eigenvalues --- 0.35704 0.35871 0.37914 0.43615 0.57341 Eigenvalues --- 0.62459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.73043406D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08317 -0.74203 -0.72353 0.55722 -0.17482 Iteration 1 RMS(Cart)= 0.00486277 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93621 0.00000 0.00000 0.00001 0.00001 1.93623 R2 2.53499 -0.00003 0.00005 -0.00002 0.00003 2.53502 R3 2.52874 -0.00002 0.00001 -0.00001 0.00000 2.52874 R4 2.04294 0.00000 0.00003 0.00001 0.00004 2.04298 R5 2.80594 -0.00002 0.00004 -0.00002 0.00002 2.80596 R6 2.04531 0.00000 0.00002 0.00001 0.00004 2.04535 R7 2.81113 -0.00001 0.00002 -0.00002 0.00000 2.81113 R8 2.07192 -0.00001 0.00003 -0.00001 0.00002 2.07194 R9 2.07949 0.00000 0.00007 0.00003 0.00011 2.07960 R10 2.07985 -0.00001 -0.00009 0.00001 -0.00008 2.07977 R11 2.07960 -0.00002 -0.00006 0.00003 -0.00003 2.07958 R12 2.07963 -0.00002 0.00004 0.00003 0.00007 2.07970 R13 2.07392 -0.00002 0.00005 0.00004 0.00009 2.07401 A1 2.02832 0.00000 -0.00005 0.00000 -0.00005 2.02828 A2 2.03643 0.00000 -0.00003 0.00002 -0.00002 2.03641 A3 2.21844 -0.00001 0.00008 -0.00002 0.00006 2.21850 A4 2.08824 0.00000 -0.00008 0.00003 -0.00005 2.08818 A5 2.14366 0.00000 0.00014 0.00000 0.00014 2.14380 A6 2.05129 0.00000 -0.00006 -0.00002 -0.00008 2.05121 A7 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A8 2.11536 0.00000 0.00008 0.00006 0.00014 2.11550 A9 2.04738 0.00000 -0.00009 -0.00005 -0.00014 2.04724 A10 1.98753 0.00000 0.00006 0.00005 0.00011 1.98764 A11 1.92801 0.00000 -0.00015 0.00005 -0.00010 1.92791 A12 1.93324 0.00000 0.00015 -0.00013 0.00001 1.93325 A13 1.86534 0.00000 0.00011 0.00010 0.00022 1.86556 A14 1.87445 0.00000 -0.00021 -0.00010 -0.00031 1.87414 A15 1.87008 0.00000 0.00004 0.00003 0.00007 1.87015 A16 1.94987 0.00000 0.00039 -0.00002 0.00037 1.95024 A17 1.94885 0.00000 -0.00026 -0.00002 -0.00029 1.94857 A18 1.93804 0.00000 0.00001 -0.00003 -0.00002 1.93802 A19 1.87586 0.00000 0.00000 0.00002 0.00001 1.87588 A20 1.87337 0.00000 -0.00032 0.00001 -0.00030 1.87307 A21 1.87400 0.00000 0.00017 0.00005 0.00022 1.87422 D1 -0.00517 0.00001 0.00135 0.00031 0.00167 -0.00350 D2 3.13837 0.00001 0.00103 0.00036 0.00139 3.13976 D3 3.13566 0.00001 0.00113 0.00022 0.00135 3.13702 D4 -0.00399 0.00001 0.00080 0.00027 0.00108 -0.00291 D5 3.14127 0.00000 0.00221 -0.00026 0.00195 -3.13997 D6 -0.00997 0.00000 0.00242 0.00007 0.00249 -0.00748 D7 0.00044 0.00000 0.00243 -0.00017 0.00227 0.00271 D8 3.13239 0.00000 0.00265 0.00016 0.00281 3.13520 D9 -1.02918 -0.00001 0.00416 -0.00046 0.00369 -1.02549 D10 1.07224 -0.00001 0.00424 -0.00048 0.00377 1.07601 D11 -3.12000 -0.00001 0.00429 -0.00045 0.00384 -3.11616 D12 2.11431 -0.00002 0.00384 -0.00041 0.00342 2.11773 D13 -2.06745 -0.00002 0.00392 -0.00043 0.00350 -2.06395 D14 0.02349 -0.00002 0.00397 -0.00040 0.00357 0.02706 D15 0.21367 -0.00002 -0.00774 -0.00567 -0.01341 0.20026 D16 2.31278 -0.00002 -0.00766 -0.00546 -0.01313 2.29965 D17 -1.90113 -0.00002 -0.00762 -0.00548 -0.01310 -1.91423 D18 -2.93718 -0.00002 -0.00754 -0.00536 -0.01289 -2.95007 D19 -0.83807 -0.00002 -0.00746 -0.00515 -0.01261 -0.85068 D20 1.23121 -0.00002 -0.00742 -0.00516 -0.01258 1.21863 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.015785 0.001800 NO RMS Displacement 0.004863 0.001200 NO Predicted change in Energy=-6.260283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082941 0.161932 -0.023968 2 1 0 -1.478493 1.041338 -0.370383 3 6 0 0.255897 0.092357 0.023166 4 1 0 0.846975 0.938315 -0.298944 5 6 0 -1.953866 -0.790250 0.330283 6 1 0 -1.621274 -1.748551 0.707806 7 6 0 -3.421422 -0.568122 0.231055 8 1 0 -3.697090 0.333438 -0.328713 9 1 0 -3.905928 -1.417994 -0.272947 10 1 0 -3.871967 -0.484416 1.231681 11 6 0 0.983136 -1.110326 0.502191 12 1 0 0.708394 -1.367857 1.536220 13 1 0 0.771084 -1.989492 -0.124915 14 1 0 2.068436 -0.948096 0.483252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024607 0.000000 3 C 1.341473 2.015826 0.000000 4 H 2.098322 2.328844 1.081098 0.000000 5 C 1.338154 2.017828 2.399243 3.350906 0.000000 6 H 2.115477 2.994389 2.716881 3.784844 1.082350 7 C 2.463029 2.593659 3.741941 4.557353 1.487585 8 H 2.637434 2.329170 3.975933 4.584243 2.176185 9 H 3.244598 3.456914 4.437300 5.304993 2.137404 10 H 3.126194 3.259334 4.339635 5.160948 2.141300 11 C 2.482772 3.383883 1.484852 2.203925 2.959389 12 H 2.825476 3.771184 2.150885 2.950501 2.979184 13 H 2.841870 3.782431 2.149754 2.933957 3.011767 14 H 3.379439 4.155387 2.139981 2.379568 4.028303 6 7 8 9 10 6 H 0.000000 7 C 2.204822 0.000000 8 H 3.117381 1.096423 0.000000 9 H 2.508145 1.100475 1.764721 0.000000 10 H 2.634028 1.100568 1.770395 1.771053 0.000000 11 C 2.689342 4.446081 4.967834 4.959682 4.949338 12 H 2.501709 4.404362 5.077466 4.956567 4.674710 13 H 2.544574 4.441184 5.040051 4.714124 5.065919 14 H 3.782210 5.508768 5.961787 6.040336 6.005292 11 12 13 14 11 C 0.000000 12 H 1.100464 0.000000 13 H 1.100528 1.774748 0.000000 14 H 1.097521 1.770496 1.771297 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044281 0.676491 -0.000777 2 1 0 -0.475533 1.605921 0.000647 3 6 0 1.296834 0.645573 0.000544 4 1 0 1.853073 1.572596 -0.000307 5 6 0 -0.876041 -0.371752 -0.004892 6 1 0 -0.504466 -1.388322 -0.005141 7 6 0 -2.351812 -0.184788 0.002265 8 1 0 -2.669480 0.847101 -0.188620 9 1 0 -2.822823 -0.812233 -0.769427 10 1 0 -2.778674 -0.486340 0.970824 11 6 0 2.072883 -0.620340 0.001087 12 1 0 1.833044 -1.245108 0.874679 13 1 0 1.871821 -1.220119 -0.899469 14 1 0 3.151824 -0.421088 0.028236 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2600655 2.5996404 2.2849098 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6601317301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000847 0.000075 -0.000006 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236285026214E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000022232 -0.000050232 -0.000052931 2 1 -0.000000073 -0.000007693 -0.000017852 3 6 -0.000021078 -0.000005041 0.000041117 4 1 -0.000004526 0.000003474 0.000027612 5 6 0.000015767 0.000027834 0.000015243 6 1 0.000001281 0.000004682 -0.000004744 7 6 0.000005881 -0.000001118 -0.000024375 8 1 0.000003819 0.000000675 0.000031385 9 1 0.000001860 0.000019830 -0.000007485 10 1 0.000006989 -0.000018786 0.000009997 11 6 0.000005264 -0.000003510 -0.000007121 12 1 0.000000415 0.000026056 -0.000016237 13 1 0.000000984 0.000016969 0.000036213 14 1 -0.000038815 -0.000013141 -0.000030824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052931 RMS 0.000020875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057145 RMS 0.000021320 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.97D-07 DEPred=-6.26D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 3.34D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00151 0.01590 0.01837 0.02454 Eigenvalues --- 0.03109 0.03383 0.07009 0.07228 0.07311 Eigenvalues --- 0.07393 0.15985 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16015 0.16090 0.16498 Eigenvalues --- 0.21990 0.22005 0.23120 0.33579 0.33617 Eigenvalues --- 0.33645 0.33740 0.33774 0.34046 0.34862 Eigenvalues --- 0.35702 0.35867 0.38696 0.43616 0.57345 Eigenvalues --- 0.64204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.12098406D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.40122 -5.06922 1.01839 0.98131 -0.33169 Iteration 1 RMS(Cart)= 0.01389204 RMS(Int)= 0.00016331 Iteration 2 RMS(Cart)= 0.00017347 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93623 0.00000 0.00003 0.00000 0.00004 1.93626 R2 2.53502 -0.00006 0.00001 0.00003 0.00004 2.53506 R3 2.52874 -0.00004 0.00000 -0.00001 -0.00002 2.52873 R4 2.04298 -0.00001 0.00011 -0.00002 0.00008 2.04306 R5 2.80596 -0.00004 0.00003 0.00004 0.00007 2.80604 R6 2.04535 -0.00001 0.00008 0.00001 0.00009 2.04543 R7 2.81113 -0.00002 -0.00003 0.00003 -0.00001 2.81112 R8 2.07194 -0.00002 -0.00003 0.00001 -0.00003 2.07191 R9 2.07960 -0.00001 0.00019 -0.00001 0.00018 2.07978 R10 2.07977 0.00000 -0.00019 0.00008 -0.00010 2.07967 R11 2.07958 -0.00002 -0.00020 0.00012 -0.00008 2.07949 R12 2.07970 -0.00003 -0.00007 0.00009 0.00002 2.07972 R13 2.07401 -0.00004 -0.00001 0.00007 0.00005 2.07407 A1 2.02828 0.00001 -0.00009 0.00006 -0.00003 2.02825 A2 2.03641 0.00001 0.00001 -0.00003 -0.00002 2.03639 A3 2.21850 -0.00002 0.00008 -0.00003 0.00005 2.21855 A4 2.08818 0.00001 -0.00005 0.00001 -0.00004 2.08815 A5 2.14380 -0.00003 0.00027 -0.00010 0.00017 2.14397 A6 2.05121 0.00001 -0.00021 0.00008 -0.00013 2.05107 A7 2.12041 0.00000 -0.00002 0.00000 -0.00001 2.12039 A8 2.11550 0.00000 0.00030 0.00008 0.00038 2.11589 A9 2.04724 0.00000 -0.00028 -0.00008 -0.00036 2.04688 A10 1.98764 0.00000 0.00024 0.00013 0.00037 1.98801 A11 1.92791 0.00001 0.00001 0.00008 0.00009 1.92800 A12 1.93325 -0.00002 -0.00024 -0.00019 -0.00043 1.93283 A13 1.86556 0.00000 0.00049 0.00015 0.00064 1.86620 A14 1.87414 0.00000 -0.00059 -0.00021 -0.00081 1.87333 A15 1.87015 0.00000 0.00009 0.00005 0.00014 1.87029 A16 1.95024 -0.00003 0.00046 -0.00012 0.00034 1.95058 A17 1.94857 0.00002 -0.00027 0.00003 -0.00024 1.94833 A18 1.93802 0.00000 -0.00005 0.00005 -0.00001 1.93801 A19 1.87588 0.00000 -0.00002 0.00001 -0.00001 1.87586 A20 1.87307 0.00002 -0.00041 0.00010 -0.00032 1.87275 A21 1.87422 -0.00001 0.00029 -0.00006 0.00023 1.87444 D1 -0.00350 -0.00001 0.00417 -0.00064 0.00353 0.00003 D2 3.13976 -0.00001 0.00274 -0.00026 0.00248 -3.14094 D3 3.13702 0.00000 0.00351 -0.00034 0.00317 3.14019 D4 -0.00291 -0.00001 0.00208 0.00005 0.00213 -0.00078 D5 -3.13997 -0.00003 0.00186 0.00017 0.00203 -3.13794 D6 -0.00748 -0.00003 0.00272 0.00075 0.00347 -0.00401 D7 0.00271 -0.00003 0.00252 -0.00013 0.00239 0.00509 D8 3.13520 -0.00004 0.00338 0.00045 0.00383 3.13902 D9 -1.02549 -0.00001 0.00048 -0.00151 -0.00103 -1.02652 D10 1.07601 -0.00002 0.00058 -0.00155 -0.00098 1.07504 D11 -3.11616 -0.00002 0.00073 -0.00158 -0.00085 -3.11702 D12 2.11773 -0.00002 -0.00093 -0.00113 -0.00206 2.11568 D13 -2.06395 -0.00002 -0.00082 -0.00118 -0.00200 -2.06595 D14 0.02706 -0.00002 -0.00067 -0.00121 -0.00188 0.02518 D15 0.20026 -0.00003 -0.02893 -0.00867 -0.03760 0.16266 D16 2.29965 -0.00001 -0.02813 -0.00833 -0.03645 2.26320 D17 -1.91423 -0.00002 -0.02815 -0.00834 -0.03649 -1.95072 D18 -2.95007 -0.00003 -0.02810 -0.00811 -0.03621 -2.98629 D19 -0.85068 -0.00001 -0.02730 -0.00777 -0.03507 -0.88575 D20 1.21863 -0.00002 -0.02732 -0.00778 -0.03511 1.18352 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.051199 0.001800 NO RMS Displacement 0.013892 0.001200 NO Predicted change in Energy=-3.639009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082849 0.160674 -0.027448 2 1 0 -1.478179 1.037585 -0.380437 3 6 0 0.256017 0.090499 0.018592 4 1 0 0.847253 0.934694 -0.307973 5 6 0 -1.954060 -0.788090 0.335143 6 1 0 -1.621744 -1.742941 0.721674 7 6 0 -3.421611 -0.567907 0.231639 8 1 0 -3.696734 0.347449 -0.305523 9 1 0 -3.900109 -1.405985 -0.297440 10 1 0 -3.878735 -0.511509 1.231132 11 6 0 0.983262 -1.109886 0.503454 12 1 0 0.710635 -1.361204 1.539522 13 1 0 0.769123 -1.992512 -0.118076 14 1 0 2.068673 -0.948590 0.481524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024627 0.000000 3 C 1.341494 2.015845 0.000000 4 H 2.098356 2.328836 1.081143 0.000000 5 C 1.338146 2.017822 2.399284 3.350961 0.000000 6 H 2.115501 2.994426 2.716949 3.784951 1.082396 7 C 2.463283 2.594064 3.742170 4.557652 1.487582 8 H 2.635262 2.324626 3.974332 4.581778 2.176422 9 H 3.234852 3.441463 4.428625 5.293046 2.137536 10 H 3.138922 3.280170 4.350729 5.176419 2.140950 11 C 2.482940 3.384019 1.484891 2.203910 2.959686 12 H 2.826322 3.772445 2.151128 2.950094 2.979864 13 H 2.841518 3.781625 2.149626 2.934400 3.011937 14 H 3.379587 4.155482 2.140031 2.379481 4.028594 6 7 8 9 10 6 H 0.000000 7 C 2.204623 0.000000 8 H 3.119367 1.096408 0.000000 9 H 2.518547 1.100572 1.765207 0.000000 10 H 2.621065 1.100513 1.769814 1.771179 0.000000 11 C 2.689690 4.446406 4.967960 4.957460 4.952432 12 H 2.500918 4.406284 5.074307 4.963406 4.677543 13 H 2.546312 4.440051 5.045238 4.709343 5.061256 14 H 3.782571 5.509136 5.961466 6.036750 6.010376 11 12 13 14 11 C 0.000000 12 H 1.100420 0.000000 13 H 1.100538 1.774712 0.000000 14 H 1.097549 1.770276 1.771475 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044242 0.676568 -0.000071 2 1 0 -0.475379 1.606073 -0.000182 3 6 0 1.296892 0.645507 0.000530 4 1 0 1.853215 1.572532 0.000889 5 6 0 -0.876162 -0.371545 -0.002066 6 1 0 -0.504723 -1.388208 0.001268 7 6 0 -2.351983 -0.184883 0.000773 8 1 0 -2.668876 0.852679 -0.157831 9 1 0 -2.817574 -0.787158 -0.794054 10 1 0 -2.785107 -0.517607 0.956193 11 6 0 2.073044 -0.620387 -0.000042 12 1 0 1.834729 -1.245424 0.873719 13 1 0 1.870632 -1.219956 -0.900447 14 1 0 3.152032 -0.421054 0.025779 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2600370 2.5992676 2.2846058 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6575703386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002130 0.000065 -0.000001 Ang= -0.24 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) = 0.236252484876E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000028606 -0.000078832 -0.000068943 2 1 0.000001669 -0.000010963 -0.000009456 3 6 -0.000011945 0.000020648 0.000115558 4 1 -0.000020311 -0.000026509 -0.000004390 5 6 0.000032533 0.000038978 0.000025486 6 1 0.000000938 -0.000002890 -0.000045078 7 6 0.000016701 -0.000010861 -0.000059639 8 1 0.000008269 -0.000004487 0.000034874 9 1 0.000005149 0.000035840 0.000007615 10 1 0.000006845 -0.000014630 0.000034725 11 6 -0.000003406 0.000018856 -0.000015315 12 1 -0.000026219 0.000037061 -0.000005738 13 1 0.000013663 0.000015584 0.000041465 14 1 -0.000052491 -0.000017796 -0.000051163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115558 RMS 0.000034830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000100256 RMS 0.000037620 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.25D-06 DEPred=-3.64D-07 R= 8.94D+00 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 5.0454D-01 2.6722D-01 Trust test= 8.94D+00 RLast= 8.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00089 0.01592 0.01827 0.02427 Eigenvalues --- 0.03142 0.04101 0.07031 0.07232 0.07329 Eigenvalues --- 0.07393 0.15985 0.15994 0.15996 0.16000 Eigenvalues --- 0.16000 0.16010 0.16011 0.16122 0.16977 Eigenvalues --- 0.21992 0.22025 0.23590 0.33572 0.33614 Eigenvalues --- 0.33681 0.33747 0.33894 0.34052 0.35004 Eigenvalues --- 0.35682 0.35854 0.38117 0.43624 0.57341 Eigenvalues --- 0.64892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.60785983D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.62174 -5.82955 0.00000 2.64398 -0.43617 Iteration 1 RMS(Cart)= 0.04575244 RMS(Int)= 0.00179042 Iteration 2 RMS(Cart)= 0.00187300 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93626 -0.00001 0.00008 -0.00001 0.00007 1.93633 R2 2.53506 -0.00010 -0.00024 0.00036 0.00012 2.53518 R3 2.52873 -0.00008 -0.00030 0.00023 -0.00007 2.52866 R4 2.04306 -0.00003 0.00012 -0.00006 0.00006 2.04312 R5 2.80604 -0.00009 -0.00022 0.00036 0.00014 2.80617 R6 2.04543 -0.00001 0.00017 0.00005 0.00022 2.04565 R7 2.81112 -0.00004 -0.00017 0.00007 -0.00010 2.81103 R8 2.07191 -0.00002 -0.00017 -0.00003 -0.00020 2.07172 R9 2.07978 -0.00003 0.00035 -0.00004 0.00031 2.08009 R10 2.07967 0.00003 -0.00013 0.00011 -0.00002 2.07965 R11 2.07949 -0.00001 -0.00021 0.00012 -0.00009 2.07940 R12 2.07972 -0.00004 -0.00011 0.00006 -0.00005 2.07966 R13 2.07407 -0.00005 -0.00005 -0.00001 -0.00006 2.07401 A1 2.02825 0.00002 0.00016 -0.00014 0.00001 2.02826 A2 2.03639 0.00002 0.00011 -0.00019 -0.00009 2.03630 A3 2.21855 -0.00004 -0.00027 0.00034 0.00007 2.21862 A4 2.08815 0.00003 0.00012 -0.00013 -0.00001 2.08814 A5 2.14397 -0.00006 -0.00004 0.00015 0.00011 2.14408 A6 2.05107 0.00003 -0.00009 -0.00002 -0.00010 2.05097 A7 2.12039 0.00000 -0.00011 0.00021 0.00009 2.12049 A8 2.11589 -0.00001 0.00098 0.00005 0.00102 2.11691 A9 2.04688 0.00001 -0.00084 -0.00025 -0.00110 2.04579 A10 1.98801 0.00000 0.00104 0.00007 0.00111 1.98912 A11 1.92800 0.00003 0.00057 0.00029 0.00086 1.92886 A12 1.93283 -0.00004 -0.00167 -0.00032 -0.00200 1.93083 A13 1.86620 0.00000 0.00179 0.00040 0.00219 1.86838 A14 1.87333 0.00001 -0.00210 -0.00048 -0.00259 1.87075 A15 1.87029 0.00000 0.00039 0.00006 0.00045 1.87074 A16 1.95058 -0.00007 0.00016 -0.00009 0.00008 1.95066 A17 1.94833 0.00004 -0.00025 0.00025 0.00000 1.94833 A18 1.93801 -0.00001 -0.00005 0.00005 0.00000 1.93802 A19 1.87586 0.00001 0.00000 -0.00002 -0.00003 1.87584 A20 1.87275 0.00005 -0.00023 0.00006 -0.00018 1.87257 A21 1.87444 -0.00002 0.00038 -0.00026 0.00012 1.87456 D1 0.00003 -0.00004 0.00716 -0.00240 0.00476 0.00479 D2 -3.14094 -0.00004 0.00480 -0.00171 0.00310 -3.13785 D3 3.14019 -0.00003 0.00673 -0.00183 0.00490 -3.13810 D4 -0.00078 -0.00003 0.00437 -0.00114 0.00323 0.00245 D5 -3.13794 -0.00005 0.00162 -0.00095 0.00067 -3.13727 D6 -0.00401 -0.00005 0.00571 -0.00011 0.00560 0.00160 D7 0.00509 -0.00007 0.00206 -0.00152 0.00054 0.00563 D8 3.13902 -0.00006 0.00615 -0.00068 0.00547 -3.13869 D9 -1.02652 -0.00002 -0.01003 0.00195 -0.00808 -1.03461 D10 1.07504 -0.00002 -0.01010 0.00203 -0.00806 1.06697 D11 -3.11702 -0.00003 -0.00982 0.00190 -0.00791 -3.12493 D12 2.11568 -0.00001 -0.01234 0.00263 -0.00971 2.10596 D13 -2.06595 -0.00002 -0.01241 0.00271 -0.00969 -2.07564 D14 0.02518 -0.00002 -0.01213 0.00258 -0.00954 0.01564 D15 0.16266 -0.00003 -0.10129 -0.01726 -0.11855 0.04410 D16 2.26320 -0.00001 -0.09783 -0.01649 -0.11432 2.14887 D17 -1.95072 -0.00001 -0.09804 -0.01644 -0.11448 -2.06520 D18 -2.98629 -0.00003 -0.09736 -0.01645 -0.11382 -3.10011 D19 -0.88575 -0.00001 -0.09390 -0.01568 -0.10959 -0.99533 D20 1.18352 -0.00001 -0.09411 -0.01563 -0.10975 1.07377 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.169973 0.001800 NO RMS Displacement 0.045745 0.001200 NO Predicted change in Energy=-7.577584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082434 0.155717 -0.040860 2 1 0 -1.477264 1.025068 -0.412712 3 6 0 0.256489 0.084465 0.003679 4 1 0 0.848226 0.921871 -0.339158 5 6 0 -1.954307 -0.783071 0.345214 6 1 0 -1.622703 -1.729364 0.753138 7 6 0 -3.421866 -0.566953 0.234246 8 1 0 -3.697701 0.390544 -0.222918 9 1 0 -3.883662 -1.359834 -0.373784 10 1 0 -3.895022 -0.601455 1.227240 11 6 0 0.983232 -1.107275 0.510349 12 1 0 0.718757 -1.333111 1.554318 13 1 0 0.760194 -2.003330 -0.088368 14 1 0 2.069003 -0.950997 0.475399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024664 0.000000 3 C 1.341557 2.015940 0.000000 4 H 2.098433 2.328940 1.081174 0.000000 5 C 1.338110 2.017768 2.399351 3.351027 0.000000 6 H 2.115621 2.994538 2.717173 3.785188 1.082513 7 C 2.463915 2.595103 3.742699 4.558406 1.487531 8 H 2.632092 2.317106 3.972486 4.578348 2.177055 9 H 3.202282 3.388219 4.401060 5.253393 2.138230 10 H 3.176797 3.343737 4.382081 5.222310 2.139469 11 C 2.483134 3.384223 1.484963 2.203933 2.959986 12 H 2.829397 3.775278 2.151208 2.947364 2.984920 13 H 2.838841 3.779234 2.149669 2.937251 3.007581 14 H 3.379777 4.155668 2.140072 2.379376 4.028917 6 7 8 9 10 6 H 0.000000 7 C 2.203959 0.000000 8 H 3.122869 1.096305 0.000000 9 H 2.553124 1.100734 1.766682 0.000000 10 H 2.580772 1.100503 1.768038 1.771594 0.000000 11 C 2.690138 4.446692 4.969132 4.952993 4.956526 12 H 2.506260 4.412974 5.063068 4.990045 4.682868 13 H 2.541926 4.433608 5.061775 4.696909 5.036577 14 H 3.783079 5.509563 5.961732 6.026814 6.021381 11 12 13 14 11 C 0.000000 12 H 1.100373 0.000000 13 H 1.100510 1.774635 0.000000 14 H 1.097516 1.770097 1.771502 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044042 0.676901 0.000714 2 1 0 -0.474914 1.606568 -0.001455 3 6 0 1.297145 0.645415 0.000366 4 1 0 1.853770 1.572292 0.002392 5 6 0 -0.876346 -0.370862 0.002192 6 1 0 -0.505354 -1.387799 0.008482 7 6 0 -2.352234 -0.185145 -0.001290 8 1 0 -2.669052 0.863289 -0.049214 9 1 0 -2.803595 -0.698463 -0.864072 10 1 0 -2.799730 -0.618925 0.905732 11 6 0 2.073075 -0.620699 -0.001413 12 1 0 1.841344 -1.242483 0.876371 13 1 0 1.863750 -1.223526 -0.898021 14 1 0 3.152230 -0.421512 0.015659 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2566808 2.5988268 2.2841825 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6538211794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006803 0.000110 0.000021 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236182045453E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000033272 -0.000095585 -0.000060925 2 1 0.000010583 -0.000011276 0.000018176 3 6 -0.000037544 0.000021419 0.000181579 4 1 -0.000039005 -0.000061639 -0.000047860 5 6 0.000085571 0.000019702 0.000043573 6 1 0.000024570 0.000006324 -0.000089422 7 6 0.000013473 -0.000027196 -0.000088985 8 1 0.000037478 0.000012846 0.000021055 9 1 -0.000000751 0.000043082 0.000043398 10 1 -0.000010762 -0.000006484 0.000031971 11 6 -0.000047710 0.000065015 -0.000027704 12 1 -0.000056028 0.000042348 0.000009888 13 1 0.000025606 0.000007451 0.000031639 14 1 -0.000038753 -0.000016006 -0.000066384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181579 RMS 0.000051449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000193472 RMS 0.000058956 Search for a local minimum. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.04D-06 DEPred=-7.58D-07 R= 9.30D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3711D-01 Trust test= 9.30D+00 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00080 0.01591 0.01808 0.02366 Eigenvalues --- 0.03115 0.03817 0.07012 0.07229 0.07338 Eigenvalues --- 0.07396 0.15982 0.15995 0.16000 0.16000 Eigenvalues --- 0.16005 0.16010 0.16042 0.16135 0.16937 Eigenvalues --- 0.22009 0.22110 0.23682 0.33557 0.33612 Eigenvalues --- 0.33675 0.33746 0.33871 0.34045 0.34919 Eigenvalues --- 0.35647 0.35807 0.37576 0.43631 0.57341 Eigenvalues --- 0.65200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.76494587D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74969 -2.03006 1.24733 -1.50911 1.54215 Iteration 1 RMS(Cart)= 0.01617463 RMS(Int)= 0.00020226 Iteration 2 RMS(Cart)= 0.00021042 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93633 -0.00002 -0.00001 -0.00003 -0.00004 1.93629 R2 2.53518 -0.00019 -0.00015 -0.00003 -0.00018 2.53500 R3 2.52866 -0.00014 -0.00015 -0.00001 -0.00016 2.52850 R4 2.04312 -0.00005 -0.00012 -0.00004 -0.00015 2.04297 R5 2.80617 -0.00015 -0.00022 0.00001 -0.00021 2.80596 R6 2.04565 -0.00003 0.00000 -0.00004 -0.00004 2.04562 R7 2.81103 -0.00004 -0.00015 0.00012 -0.00003 2.81100 R8 2.07172 -0.00001 -0.00016 0.00009 -0.00007 2.07164 R9 2.08009 -0.00005 -0.00011 -0.00005 -0.00016 2.07993 R10 2.07965 0.00003 0.00016 -0.00001 0.00014 2.07979 R11 2.07940 0.00001 -0.00003 0.00009 0.00007 2.07947 R12 2.07966 -0.00003 -0.00021 0.00008 -0.00013 2.07953 R13 2.07401 -0.00004 -0.00028 0.00011 -0.00017 2.07383 A1 2.02826 0.00003 0.00013 -0.00003 0.00010 2.02837 A2 2.03630 0.00004 0.00006 0.00001 0.00008 2.03638 A3 2.21862 -0.00007 -0.00019 0.00002 -0.00018 2.21844 A4 2.08814 0.00003 0.00015 -0.00006 0.00009 2.08823 A5 2.14408 -0.00009 -0.00035 0.00001 -0.00034 2.14373 A6 2.05097 0.00006 0.00020 0.00005 0.00026 2.05123 A7 2.12049 0.00000 0.00005 -0.00001 0.00003 2.12052 A8 2.11691 -0.00008 0.00015 -0.00045 -0.00030 2.11661 A9 2.04579 0.00008 -0.00020 0.00047 0.00027 2.04606 A10 1.98912 -0.00006 0.00026 -0.00060 -0.00034 1.98878 A11 1.92886 0.00005 0.00065 0.00030 0.00095 1.92980 A12 1.93083 -0.00001 -0.00103 0.00035 -0.00068 1.93015 A13 1.86838 0.00002 0.00067 0.00024 0.00090 1.86928 A14 1.87075 0.00001 -0.00064 -0.00014 -0.00078 1.86996 A15 1.87074 -0.00002 0.00010 -0.00014 -0.00003 1.87070 A16 1.95066 -0.00010 -0.00082 -0.00014 -0.00096 1.94970 A17 1.94833 0.00006 0.00061 0.00015 0.00076 1.94909 A18 1.93802 -0.00001 -0.00002 0.00000 -0.00001 1.93801 A19 1.87584 0.00002 0.00000 0.00002 0.00001 1.87585 A20 1.87257 0.00007 0.00063 0.00015 0.00078 1.87335 A21 1.87456 -0.00003 -0.00039 -0.00018 -0.00057 1.87399 D1 0.00479 -0.00008 -0.00182 -0.00096 -0.00278 0.00201 D2 -3.13785 -0.00006 -0.00186 -0.00048 -0.00235 -3.14019 D3 -3.13810 -0.00007 -0.00105 -0.00083 -0.00187 -3.13997 D4 0.00245 -0.00005 -0.00110 -0.00034 -0.00144 0.00101 D5 -3.13727 -0.00006 -0.00406 0.00043 -0.00363 -3.14090 D6 0.00160 -0.00005 -0.00267 0.00130 -0.00137 0.00023 D7 0.00563 -0.00007 -0.00483 0.00029 -0.00454 0.00108 D8 -3.13869 -0.00006 -0.00344 0.00116 -0.00228 -3.14097 D9 -1.03461 -0.00002 -0.01085 -0.00232 -0.01317 -1.04778 D10 1.06697 -0.00002 -0.01100 -0.00229 -0.01329 1.05369 D11 -3.12493 -0.00003 -0.01109 -0.00242 -0.01351 -3.13844 D12 2.10596 0.00000 -0.01090 -0.00185 -0.01274 2.09322 D13 -2.07564 -0.00001 -0.01104 -0.00182 -0.01286 -2.08851 D14 0.01564 -0.00002 -0.01114 -0.00195 -0.01309 0.00255 D15 0.04410 -0.00003 -0.03057 -0.00339 -0.03396 0.01014 D16 2.14887 -0.00001 -0.02904 -0.00329 -0.03233 2.11654 D17 -2.06520 0.00000 -0.02915 -0.00305 -0.03220 -2.09740 D18 -3.10011 -0.00002 -0.02923 -0.00256 -0.03179 -3.13190 D19 -0.99533 0.00000 -0.02771 -0.00245 -0.03016 -1.02549 D20 1.07377 0.00001 -0.02782 -0.00221 -0.03003 1.04374 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.055566 0.001800 NO RMS Displacement 0.016175 0.001200 NO Predicted change in Energy=-1.739283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082362 0.153812 -0.045394 2 1 0 -1.477334 1.021594 -0.420684 3 6 0 0.256465 0.083123 0.000114 4 1 0 0.848203 0.918284 -0.347901 5 6 0 -1.953942 -0.783481 0.344660 6 1 0 -1.622090 -1.729374 0.753259 7 6 0 -3.421493 -0.566965 0.234578 8 1 0 -3.697182 0.403477 -0.194421 9 1 0 -3.880454 -1.342399 -0.397472 10 1 0 -3.897507 -0.630859 1.224831 11 6 0 0.982755 -1.105499 0.514376 12 1 0 0.727093 -1.316202 1.563728 13 1 0 0.750054 -2.008326 -0.070193 14 1 0 2.068736 -0.954907 0.466301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024642 0.000000 3 C 1.341464 2.015901 0.000000 4 H 2.098335 2.328968 1.081093 0.000000 5 C 1.338025 2.017722 2.399086 3.350770 0.000000 6 H 2.115547 2.994481 2.716861 3.784837 1.082493 7 C 2.463622 2.594733 3.742320 4.558020 1.487516 8 H 2.630936 2.315382 3.971372 4.577020 2.176778 9 H 3.192479 3.371052 4.393664 5.241502 2.138831 10 H 3.186568 3.360886 4.389212 5.234032 2.139028 11 C 2.482723 3.383917 1.484852 2.203933 2.959170 12 H 2.832727 3.776596 2.150462 2.943114 2.992969 13 H 2.834291 3.776839 2.150054 2.941394 2.997323 14 H 3.379424 4.155467 2.139898 2.379384 4.028166 6 7 8 9 10 6 H 0.000000 7 C 2.204104 0.000000 8 H 3.123004 1.096267 0.000000 9 H 2.564008 1.100650 1.767173 0.000000 10 H 2.570338 1.100578 1.767556 1.771566 0.000000 11 C 2.689145 4.445864 4.968019 4.953624 4.954491 12 H 2.519172 4.420267 5.061876 5.007642 4.687373 13 H 2.526451 4.424050 5.060646 4.689582 5.017402 14 H 3.782107 5.508793 5.960501 6.024044 6.022991 11 12 13 14 11 C 0.000000 12 H 1.100409 0.000000 13 H 1.100439 1.774615 0.000000 14 H 1.097426 1.770561 1.770999 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044016 0.676921 0.000089 2 1 0 -0.475010 1.606509 -0.000783 3 6 0 1.297080 0.645494 0.000145 4 1 0 1.853705 1.572280 0.001184 5 6 0 -0.876036 -0.370959 0.000629 6 1 0 -0.504851 -1.387822 0.002186 7 6 0 -2.351897 -0.185121 -0.000302 8 1 0 -2.668233 0.864453 -0.011593 9 1 0 -2.801944 -0.668310 -0.880880 10 1 0 -2.801058 -0.649708 0.890588 11 6 0 2.072572 -0.620759 -0.000410 12 1 0 1.849626 -1.235000 0.884972 13 1 0 1.853753 -1.230976 -0.889634 14 1 0 3.151808 -0.421810 0.002968 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2555216 2.5997526 2.2848630 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6608201349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001697 -0.000113 0.000017 Ang= -0.19 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) = 0.236155926920E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000010524 0.000003173 -0.000029720 2 1 0.000003999 0.000006017 0.000017489 3 6 0.000011348 0.000016915 0.000053061 4 1 -0.000007715 -0.000019723 -0.000025517 5 6 -0.000003506 -0.000059351 0.000016994 6 1 0.000003301 0.000019944 -0.000020416 7 6 0.000001075 -0.000016526 -0.000028451 8 1 -0.000002272 0.000025236 0.000000294 9 1 0.000007794 0.000011881 0.000024014 10 1 -0.000004465 -0.000004892 0.000002276 11 6 -0.000018023 0.000023929 -0.000002801 12 1 -0.000021457 0.000008841 0.000015117 13 1 0.000010063 -0.000010137 -0.000000245 14 1 0.000009335 -0.000005307 -0.000022095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059351 RMS 0.000019133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000028622 RMS 0.000013599 Search for a local minimum. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.61D-06 DEPred=-1.74D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 8.4853D-01 2.5376D-01 Trust test= 1.50D+00 RLast= 8.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00078 0.01489 0.01608 0.01811 Eigenvalues --- 0.02386 0.03144 0.06930 0.07221 0.07300 Eigenvalues --- 0.07403 0.15528 0.15979 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16050 0.16233 Eigenvalues --- 0.21878 0.22012 0.22694 0.33503 0.33582 Eigenvalues --- 0.33615 0.33743 0.33746 0.34053 0.34836 Eigenvalues --- 0.35672 0.35810 0.36473 0.43613 0.57331 Eigenvalues --- 0.62540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.18410170D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29705 -0.17577 -0.74958 1.17504 -0.54674 Iteration 1 RMS(Cart)= 0.00406140 RMS(Int)= 0.00001260 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93629 0.00000 -0.00002 0.00001 -0.00001 1.93628 R2 2.53500 -0.00002 -0.00005 0.00005 0.00000 2.53500 R3 2.52850 0.00001 -0.00004 0.00010 0.00005 2.52855 R4 2.04297 -0.00001 -0.00007 0.00002 -0.00005 2.04292 R5 2.80596 -0.00003 -0.00008 0.00003 -0.00005 2.80592 R6 2.04562 -0.00002 -0.00002 -0.00006 -0.00008 2.04553 R7 2.81100 0.00000 -0.00002 0.00005 0.00003 2.81103 R8 2.07164 0.00002 -0.00002 0.00009 0.00008 2.07172 R9 2.07993 -0.00003 -0.00007 -0.00005 -0.00011 2.07982 R10 2.07979 0.00000 0.00006 -0.00003 0.00003 2.07982 R11 2.07947 0.00002 0.00005 0.00003 0.00008 2.07955 R12 2.07953 0.00001 -0.00002 0.00003 0.00001 2.07954 R13 2.07383 0.00001 -0.00004 0.00006 0.00002 2.07385 A1 2.02837 0.00000 0.00002 -0.00003 -0.00001 2.02835 A2 2.03638 0.00001 0.00002 0.00001 0.00003 2.03641 A3 2.21844 -0.00001 -0.00004 0.00002 -0.00002 2.21842 A4 2.08823 0.00001 0.00002 0.00000 0.00002 2.08824 A5 2.14373 -0.00002 -0.00012 0.00003 -0.00009 2.14364 A6 2.05123 0.00001 0.00010 -0.00003 0.00007 2.05130 A7 2.12052 0.00000 0.00003 -0.00004 -0.00001 2.12051 A8 2.11661 -0.00002 -0.00013 -0.00003 -0.00016 2.11645 A9 2.04606 0.00002 0.00010 0.00007 0.00017 2.04623 A10 1.98878 0.00000 -0.00014 0.00008 -0.00006 1.98872 A11 1.92980 0.00000 0.00028 -0.00006 0.00022 1.93002 A12 1.93015 0.00000 -0.00017 0.00002 -0.00015 1.93001 A13 1.86928 0.00001 0.00025 0.00007 0.00032 1.86960 A14 1.86996 0.00000 -0.00021 -0.00001 -0.00022 1.86974 A15 1.87070 -0.00001 -0.00001 -0.00011 -0.00011 1.87059 A16 1.94970 -0.00003 -0.00029 -0.00004 -0.00033 1.94938 A17 1.94909 0.00002 0.00022 0.00004 0.00026 1.94935 A18 1.93801 0.00000 -0.00001 0.00002 0.00001 1.93802 A19 1.87585 0.00000 0.00002 0.00000 0.00002 1.87587 A20 1.87335 0.00002 0.00024 0.00006 0.00030 1.87365 A21 1.87399 -0.00001 -0.00018 -0.00008 -0.00026 1.87373 D1 0.00201 -0.00003 -0.00155 -0.00030 -0.00186 0.00015 D2 -3.14019 -0.00002 -0.00112 -0.00016 -0.00128 -3.14147 D3 -3.13997 -0.00002 -0.00122 -0.00024 -0.00146 -3.14143 D4 0.00101 -0.00002 -0.00078 -0.00009 -0.00088 0.00013 D5 -3.14090 -0.00001 -0.00121 0.00035 -0.00085 3.14143 D6 0.00023 -0.00001 -0.00055 0.00015 -0.00040 -0.00017 D7 0.00108 -0.00001 -0.00154 0.00029 -0.00125 -0.00017 D8 -3.14097 -0.00001 -0.00088 0.00009 -0.00080 3.14142 D9 -1.04778 0.00000 -0.00223 -0.00072 -0.00294 -1.05072 D10 1.05369 -0.00001 -0.00225 -0.00072 -0.00297 1.05072 D11 -3.13844 -0.00001 -0.00234 -0.00078 -0.00311 -3.14155 D12 2.09322 0.00000 -0.00180 -0.00058 -0.00238 2.09084 D13 -2.08851 0.00000 -0.00183 -0.00057 -0.00240 -2.09091 D14 0.00255 0.00000 -0.00191 -0.00063 -0.00254 0.00001 D15 0.01014 -0.00001 -0.00818 0.00010 -0.00807 0.00207 D16 2.11654 0.00000 -0.00774 0.00021 -0.00754 2.10901 D17 -2.09740 0.00000 -0.00768 0.00005 -0.00764 -2.10504 D18 -3.13190 -0.00001 -0.00754 -0.00009 -0.00763 -3.13953 D19 -1.02549 0.00001 -0.00711 0.00001 -0.00710 -1.03259 D20 1.04374 0.00000 -0.00705 -0.00015 -0.00720 1.03655 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013799 0.001800 NO RMS Displacement 0.004061 0.001200 NO Predicted change in Energy=-1.671246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082355 0.153284 -0.046516 2 1 0 -1.477364 1.020856 -0.422233 3 6 0 0.256475 0.082764 -0.000813 4 1 0 0.848182 0.917124 -0.350715 5 6 0 -1.953883 -0.783800 0.344246 6 1 0 -1.621954 -1.729729 0.752585 7 6 0 -3.421435 -0.566922 0.234682 8 1 0 -3.697059 0.406734 -0.187118 9 1 0 -3.879920 -1.337825 -0.403128 10 1 0 -3.897998 -0.638132 1.224190 11 6 0 0.982688 -1.104968 0.515537 12 1 0 0.728957 -1.311825 1.566167 13 1 0 0.747885 -2.009552 -0.065474 14 1 0 2.068724 -0.955734 0.464373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024635 0.000000 3 C 1.341464 2.015889 0.000000 4 H 2.098324 2.328957 1.081067 0.000000 5 C 1.338052 2.017758 2.399100 3.350774 0.000000 6 H 2.115529 2.994465 2.716842 3.784795 1.082450 7 C 2.463547 2.594608 3.742268 4.557929 1.487531 8 H 2.630719 2.315053 3.971158 4.576732 2.176783 9 H 3.190133 3.366900 4.392003 5.238558 2.138955 10 H 3.188868 3.364880 4.390896 5.236924 2.138949 11 C 2.482641 3.383844 1.484827 2.203938 2.959044 12 H 2.833397 3.776637 2.150243 2.942255 2.994918 13 H 2.833372 3.776557 2.150221 2.942253 2.994977 14 H 3.379383 4.155445 2.139889 2.379431 4.028072 6 7 8 9 10 6 H 0.000000 7 C 2.204195 0.000000 8 H 3.123072 1.096308 0.000000 9 H 2.566646 1.100591 1.767367 0.000000 10 H 2.567951 1.100595 1.767460 1.771457 0.000000 11 C 2.688992 4.445748 4.967797 4.954102 4.953909 12 H 2.522566 4.421933 5.061331 5.012040 4.688232 13 H 2.522629 4.422048 5.060708 4.688476 5.012809 14 H 3.781962 5.508701 5.960287 6.023696 6.023285 11 12 13 14 11 C 0.000000 12 H 1.100451 0.000000 13 H 1.100444 1.774664 0.000000 14 H 1.097435 1.770798 1.770843 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044017 0.676892 -0.000058 2 1 0 -0.475041 1.606459 -0.000135 3 6 0 1.297081 0.645525 0.000039 4 1 0 1.853666 1.572304 0.000176 5 6 0 -0.875990 -0.371061 -0.000058 6 1 0 -0.504747 -1.387858 -0.000132 7 6 0 -2.351848 -0.185072 0.000052 8 1 0 -2.668027 0.864651 -0.001943 9 1 0 -2.801816 -0.660657 -0.884623 10 1 0 -2.801247 -0.657271 0.886831 11 6 0 2.072501 -0.620743 0.000003 12 1 0 1.851496 -1.233034 0.887273 13 1 0 1.851608 -1.232883 -0.887391 14 1 0 3.151762 -0.421847 0.000136 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2554359 2.5998820 2.2849583 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6616068530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000418 -0.000027 0.000003 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236154120544E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004058 0.000001011 0.000001296 2 1 -0.000000747 0.000001006 0.000004807 3 6 -0.000004706 -0.000006079 0.000002417 4 1 0.000000317 -0.000000318 -0.000003364 5 6 -0.000005041 -0.000012089 -0.000005286 6 1 -0.000001519 0.000010715 0.000000153 7 6 0.000008794 0.000002002 -0.000001320 8 1 -0.000002045 0.000002422 0.000001196 9 1 0.000003139 -0.000001933 0.000001393 10 1 -0.000000397 -0.000000337 -0.000000775 11 6 -0.000006054 0.000006316 0.000003553 12 1 -0.000001702 0.000000276 0.000000140 13 1 0.000001802 -0.000002194 -0.000001436 14 1 0.000004100 -0.000000798 -0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012089 RMS 0.000004010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009771 RMS 0.000002763 Search for a local minimum. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.81D-07 DEPred=-1.67D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.99D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00082 0.01283 0.01612 0.01822 Eigenvalues --- 0.02301 0.03145 0.06919 0.07222 0.07284 Eigenvalues --- 0.07398 0.15288 0.15945 0.15999 0.16000 Eigenvalues --- 0.16003 0.16007 0.16013 0.16042 0.16234 Eigenvalues --- 0.21739 0.22010 0.22699 0.33478 0.33559 Eigenvalues --- 0.33601 0.33741 0.33778 0.34028 0.34762 Eigenvalues --- 0.35605 0.35821 0.36555 0.43610 0.57314 Eigenvalues --- 0.62723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.85028903D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19164 -0.22682 0.03801 0.04653 -0.04935 Iteration 1 RMS(Cart)= 0.00105699 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R2 2.53500 -0.00001 0.00001 -0.00002 -0.00001 2.53499 R3 2.52855 0.00000 0.00001 -0.00002 -0.00001 2.52854 R4 2.04292 0.00000 0.00000 0.00000 0.00000 2.04292 R5 2.80592 0.00000 0.00000 -0.00002 -0.00001 2.80590 R6 2.04553 -0.00001 -0.00001 -0.00002 -0.00003 2.04550 R7 2.81103 -0.00001 0.00001 -0.00004 -0.00003 2.81100 R8 2.07172 0.00000 0.00002 -0.00001 0.00001 2.07173 R9 2.07982 0.00000 -0.00001 0.00001 0.00000 2.07982 R10 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R11 2.07955 0.00000 0.00001 -0.00001 0.00000 2.07955 R12 2.07954 0.00000 0.00001 0.00000 0.00001 2.07955 R13 2.07385 0.00000 0.00001 0.00000 0.00002 2.07387 A1 2.02835 0.00000 -0.00001 0.00002 0.00001 2.02837 A2 2.03641 0.00000 0.00000 0.00000 0.00000 2.03641 A3 2.21842 0.00000 0.00001 -0.00002 -0.00001 2.21841 A4 2.08824 0.00000 0.00000 0.00000 -0.00001 2.08824 A5 2.14364 0.00000 0.00000 0.00000 0.00000 2.14365 A6 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 A7 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A8 2.11645 0.00000 0.00000 0.00001 0.00001 2.11646 A9 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A10 1.98872 0.00000 0.00002 0.00002 0.00004 1.98876 A11 1.93002 -0.00001 0.00001 -0.00003 -0.00002 1.93000 A12 1.93001 0.00000 -0.00003 0.00000 -0.00003 1.92997 A13 1.86960 0.00000 0.00007 0.00002 0.00008 1.86969 A14 1.86974 0.00000 -0.00006 -0.00001 -0.00007 1.86967 A15 1.87059 0.00000 -0.00001 0.00001 0.00000 1.87058 A16 1.94938 0.00000 -0.00001 0.00000 -0.00001 1.94937 A17 1.94935 0.00000 0.00001 0.00000 0.00001 1.94936 A18 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A19 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A20 1.87365 0.00000 0.00001 0.00001 0.00002 1.87368 A21 1.87373 0.00000 -0.00002 -0.00001 -0.00003 1.87370 D1 0.00015 0.00000 -0.00007 -0.00005 -0.00012 0.00003 D2 -3.14147 0.00000 -0.00003 -0.00006 -0.00009 -3.14155 D3 -3.14143 0.00000 -0.00004 -0.00007 -0.00012 -3.14155 D4 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D5 3.14143 0.00000 0.00007 0.00007 0.00014 3.14156 D6 -0.00017 0.00000 0.00016 0.00002 0.00018 0.00001 D7 -0.00017 0.00000 0.00004 0.00009 0.00013 -0.00004 D8 3.14142 0.00000 0.00013 0.00004 0.00017 3.14159 D9 -1.05072 0.00000 -0.00017 0.00014 -0.00003 -1.05075 D10 1.05072 0.00000 -0.00017 0.00015 -0.00002 1.05069 D11 -3.14155 0.00000 -0.00019 0.00013 -0.00006 3.14158 D12 2.09084 0.00000 -0.00014 0.00014 0.00000 2.09085 D13 -2.09091 0.00000 -0.00013 0.00014 0.00001 -2.09089 D14 0.00001 0.00000 -0.00015 0.00013 -0.00002 -0.00001 D15 0.00207 0.00000 -0.00254 -0.00014 -0.00269 -0.00062 D16 2.10901 0.00000 -0.00243 -0.00013 -0.00256 2.10644 D17 -2.10504 0.00000 -0.00245 -0.00014 -0.00260 -2.10764 D18 -3.13953 0.00000 -0.00245 -0.00019 -0.00265 3.14101 D19 -1.03259 0.00000 -0.00234 -0.00018 -0.00252 -1.03511 D20 1.03655 0.00000 -0.00236 -0.00019 -0.00256 1.03399 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003917 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-3.324978D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082351 0.153182 -0.046791 2 1 0 -1.477356 1.020611 -0.422840 3 6 0 0.256473 0.082605 -0.001177 4 1 0 0.848194 0.916741 -0.351594 5 6 0 -1.953882 -0.783691 0.344455 6 1 0 -1.621952 -1.729393 0.753274 7 6 0 -3.421417 -0.566893 0.234736 8 1 0 -3.697114 0.407585 -0.185125 9 1 0 -3.879477 -1.336629 -0.404786 10 1 0 -3.898331 -0.640205 1.223920 11 6 0 0.982663 -1.104900 0.515710 12 1 0 0.729037 -1.311178 1.566481 13 1 0 0.747742 -2.009782 -0.064795 14 1 0 2.068712 -0.955777 0.464315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024635 0.000000 3 C 1.341459 2.015892 0.000000 4 H 2.098316 2.328959 1.081068 0.000000 5 C 1.338047 2.017752 2.399083 3.350759 0.000000 6 H 2.115505 2.994441 2.716802 3.784757 1.082434 7 C 2.463534 2.594600 3.742243 4.557909 1.487515 8 H 2.630750 2.315089 3.971184 4.576766 2.176799 9 H 3.189297 3.365574 4.391265 5.237498 2.138930 10 H 3.189658 3.366192 4.391551 5.237922 2.138909 11 C 2.482631 3.383839 1.484820 2.203935 2.959020 12 H 2.833394 3.776613 2.150232 2.942249 2.994936 13 H 2.833368 3.776578 2.150227 2.942258 2.994921 14 H 3.379380 4.155449 2.139890 2.379431 4.028056 6 7 8 9 10 6 H 0.000000 7 C 2.204170 0.000000 8 H 3.123070 1.096311 0.000000 9 H 2.567448 1.100591 1.767424 0.000000 10 H 2.567049 1.100594 1.767416 1.771453 0.000000 11 C 2.688949 4.445708 4.967806 4.953930 4.953949 12 H 2.522570 4.421965 5.060937 5.012479 4.688293 13 H 2.522558 4.421938 5.061115 4.688271 5.012237 14 H 3.781928 5.508671 5.960309 6.023399 6.023470 11 12 13 14 11 C 0.000000 12 H 1.100452 0.000000 13 H 1.100449 1.774671 0.000000 14 H 1.097443 1.770821 1.770833 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044017 0.676902 -0.000006 2 1 0 -0.475044 1.606467 -0.000028 3 6 0 1.297074 0.645521 0.000008 4 1 0 1.853665 1.572298 0.000027 5 6 0 -0.875985 -0.371049 0.000015 6 1 0 -0.504734 -1.387826 0.000013 7 6 0 -2.351828 -0.185076 -0.000004 8 1 0 -2.668060 0.864636 0.000584 9 1 0 -2.801425 -0.658492 -0.886029 10 1 0 -2.801544 -0.659503 0.885424 11 6 0 2.072481 -0.620748 -0.000008 12 1 0 1.851544 -1.232968 0.887329 13 1 0 1.851517 -1.232957 -0.887342 14 1 0 3.151751 -0.421860 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2553788 2.5999224 2.2849883 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6619268825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 0.000004 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236154086777E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001734 0.000005095 -0.000001248 2 1 0.000000215 0.000000160 0.000000842 3 6 0.000000778 -0.000000866 -0.000000589 4 1 0.000000966 0.000000681 -0.000000684 5 6 -0.000000567 -0.000005611 0.000000747 6 1 0.000000639 0.000000244 0.000000380 7 6 -0.000002282 0.000001751 0.000000085 8 1 0.000000560 -0.000000393 0.000000596 9 1 -0.000001301 -0.000001255 -0.000000565 10 1 -0.000001725 0.000000374 -0.000000124 11 6 -0.000000142 0.000000891 0.000002251 12 1 -0.000000040 0.000000017 -0.000000780 13 1 0.000000756 -0.000000570 -0.000000238 14 1 0.000000408 -0.000000518 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006796 RMS 0.000001382 Search for a local minimum. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -3.38D-09 DEPred=-3.32D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.37D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00081 0.01277 0.01596 0.01821 Eigenvalues --- 0.01909 0.03145 0.06912 0.07198 0.07235 Eigenvalues --- 0.07426 0.15035 0.15727 0.15990 0.16000 Eigenvalues --- 0.16004 0.16010 0.16021 0.16138 0.16414 Eigenvalues --- 0.21700 0.21964 0.22793 0.33458 0.33542 Eigenvalues --- 0.33611 0.33718 0.34006 0.34339 0.34847 Eigenvalues --- 0.35423 0.35761 0.36873 0.43607 0.57305 Eigenvalues --- 0.64879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.55819507D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90735 0.14652 -0.07037 0.01483 0.00168 Iteration 1 RMS(Cart)= 0.00022418 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R2 2.53499 0.00000 0.00000 0.00000 0.00000 2.53499 R3 2.52854 0.00001 0.00001 0.00000 0.00001 2.52855 R4 2.04292 0.00000 0.00000 0.00000 0.00000 2.04293 R5 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R6 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R7 2.81100 0.00000 0.00001 0.00001 0.00001 2.81101 R8 2.07173 0.00000 0.00001 -0.00001 0.00000 2.07173 R9 2.07982 0.00000 0.00000 0.00001 0.00000 2.07982 R10 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R11 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R12 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R13 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A1 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A2 2.03641 0.00000 0.00000 0.00000 0.00000 2.03641 A3 2.21841 0.00000 0.00000 0.00000 0.00000 2.21841 A4 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A5 2.14365 0.00000 0.00000 0.00000 0.00000 2.14365 A6 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 A7 2.12050 0.00000 0.00000 0.00000 0.00000 2.12049 A8 2.11646 0.00000 -0.00001 0.00000 -0.00001 2.11645 A9 2.04623 0.00000 0.00001 0.00001 0.00001 2.04624 A10 1.98876 0.00000 0.00000 -0.00001 -0.00001 1.98874 A11 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A12 1.92997 0.00000 0.00001 0.00001 0.00002 1.93000 A13 1.86969 0.00000 -0.00001 0.00000 -0.00001 1.86968 A14 1.86967 0.00000 0.00001 -0.00001 0.00001 1.86968 A15 1.87058 0.00000 -0.00001 0.00000 -0.00001 1.87058 A16 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A17 1.94936 0.00000 0.00000 0.00000 0.00000 1.94937 A18 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A19 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A20 1.87368 0.00000 0.00000 0.00000 0.00001 1.87368 A21 1.87370 0.00000 0.00000 -0.00001 -0.00001 1.87369 D1 0.00003 0.00000 -0.00005 0.00001 -0.00004 -0.00001 D2 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D3 -3.14155 0.00000 -0.00004 0.00000 -0.00005 3.14159 D4 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D5 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D6 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 D7 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00001 D8 3.14159 0.00000 -0.00003 0.00003 0.00000 3.14159 D9 -1.05075 0.00000 0.00008 -0.00005 0.00003 -1.05072 D10 1.05069 0.00000 0.00008 -0.00004 0.00003 1.05072 D11 3.14158 0.00000 0.00007 -0.00005 0.00002 -3.14159 D12 2.09085 0.00000 0.00010 -0.00007 0.00003 2.09088 D13 -2.09089 0.00000 0.00010 -0.00006 0.00003 -2.09086 D14 -0.00001 0.00000 0.00010 -0.00007 0.00002 0.00001 D15 -0.00062 0.00000 0.00057 0.00001 0.00059 -0.00003 D16 2.10644 0.00000 0.00056 0.00001 0.00057 2.10701 D17 -2.10764 0.00000 0.00055 0.00002 0.00057 -2.10707 D18 3.14101 0.00000 0.00055 0.00001 0.00056 3.14157 D19 -1.03511 0.00000 0.00053 0.00000 0.00054 -1.03458 D20 1.03399 0.00000 0.00053 0.00001 0.00054 1.03453 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.695150D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0246 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3415 -DE/DX = 0.0 ! ! R3 R(1,5) 1.338 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(3,11) 1.4848 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0824 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4875 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1006 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1006 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1005 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1004 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.6775 -DE/DX = 0.0 ! ! A3 A(3,1,5) 127.1056 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6471 -DE/DX = 0.0 ! ! A5 A(1,3,11) 122.8219 -DE/DX = 0.0 ! ! A6 A(4,3,11) 117.531 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.4956 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.264 -DE/DX = 0.0 ! ! A9 A(6,5,7) 117.2405 -DE/DX = 0.0 ! ! A10 A(5,7,8) 113.9473 -DE/DX = 0.0 ! ! A11 A(5,7,9) 110.581 -DE/DX = 0.0 ! ! A12 A(5,7,10) 110.5792 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.1252 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.1244 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.1766 -DE/DX = 0.0 ! ! A16 A(3,11,12) 111.6905 -DE/DX = 0.0 ! ! A17 A(3,11,13) 111.6904 -DE/DX = 0.0 ! ! A18 A(3,11,14) 111.0401 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.4794 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.3537 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.355 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0018 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) -179.9978 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0024 -DE/DX = 0.0 ! ! D4 D(5,1,3,11) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.9984 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0005 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -0.0022 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 179.9999 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) -60.2037 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) 60.2002 -DE/DX = 0.0 ! ! D11 D(1,3,11,14) -180.001 -DE/DX = 0.0 ! ! D12 D(4,3,11,12) 119.7967 -DE/DX = 0.0 ! ! D13 D(4,3,11,13) -119.7994 -DE/DX = 0.0 ! ! D14 D(4,3,11,14) -0.0006 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -0.0354 -DE/DX = 0.0 ! ! D16 D(1,5,7,9) 120.6904 -DE/DX = 0.0 ! ! D17 D(1,5,7,10) -120.7588 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) 179.9666 -DE/DX = 0.0 ! ! D19 D(6,5,7,9) -59.3076 -DE/DX = 0.0 ! ! D20 D(6,5,7,10) 59.2432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082351 0.153182 -0.046791 2 1 0 -1.477356 1.020611 -0.422840 3 6 0 0.256473 0.082605 -0.001177 4 1 0 0.848194 0.916741 -0.351594 5 6 0 -1.953882 -0.783691 0.344455 6 1 0 -1.621952 -1.729393 0.753274 7 6 0 -3.421417 -0.566893 0.234736 8 1 0 -3.697114 0.407585 -0.185125 9 1 0 -3.879477 -1.336629 -0.404786 10 1 0 -3.898331 -0.640205 1.223920 11 6 0 0.982663 -1.104900 0.515710 12 1 0 0.729037 -1.311178 1.566481 13 1 0 0.747742 -2.009782 -0.064795 14 1 0 2.068712 -0.955777 0.464315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024635 0.000000 3 C 1.341459 2.015892 0.000000 4 H 2.098316 2.328959 1.081068 0.000000 5 C 1.338047 2.017752 2.399083 3.350759 0.000000 6 H 2.115505 2.994441 2.716802 3.784757 1.082434 7 C 2.463534 2.594600 3.742243 4.557909 1.487515 8 H 2.630750 2.315089 3.971184 4.576766 2.176799 9 H 3.189297 3.365574 4.391265 5.237498 2.138930 10 H 3.189658 3.366192 4.391551 5.237922 2.138909 11 C 2.482631 3.383839 1.484820 2.203935 2.959020 12 H 2.833394 3.776613 2.150232 2.942249 2.994936 13 H 2.833368 3.776578 2.150227 2.942258 2.994921 14 H 3.379380 4.155449 2.139890 2.379431 4.028056 6 7 8 9 10 6 H 0.000000 7 C 2.204170 0.000000 8 H 3.123070 1.096311 0.000000 9 H 2.567448 1.100591 1.767424 0.000000 10 H 2.567049 1.100594 1.767416 1.771453 0.000000 11 C 2.688949 4.445708 4.967806 4.953930 4.953949 12 H 2.522570 4.421965 5.060937 5.012479 4.688293 13 H 2.522558 4.421938 5.061115 4.688271 5.012237 14 H 3.781928 5.508671 5.960309 6.023399 6.023470 11 12 13 14 11 C 0.000000 12 H 1.100452 0.000000 13 H 1.100449 1.774671 0.000000 14 H 1.097443 1.770821 1.770833 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044017 0.676902 -0.000006 2 1 0 -0.475044 1.606467 -0.000028 3 6 0 1.297074 0.645521 0.000008 4 1 0 1.853665 1.572298 0.000027 5 6 0 -0.875985 -0.371049 0.000015 6 1 0 -0.504734 -1.387826 0.000013 7 6 0 -2.351828 -0.185076 -0.000004 8 1 0 -2.668060 0.864636 0.000584 9 1 0 -2.801425 -0.658492 -0.886029 10 1 0 -2.801544 -0.659503 0.885424 11 6 0 2.072481 -0.620748 -0.000008 12 1 0 1.851544 -1.232968 0.887329 13 1 0 1.851517 -1.232957 -0.887342 14 1 0 3.151751 -0.421860 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2553788 2.5999224 2.2849883 ********************************************************************** 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 -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 Alpha occ. eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 Alpha occ. eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 Alpha virt. eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 Alpha virt. eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 Alpha virt. eigenvalues -- 0.24524 0.24640 0.25330 0.26231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 1 1 N 1S 0.76858 -0.02228 -0.21584 -0.01533 0.11298 2 1PX 0.01121 -0.29738 0.02119 0.32723 -0.38815 3 1PY -0.03278 -0.06050 -0.13896 0.37456 0.39991 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 H 1S 0.27506 0.03606 -0.13489 0.12337 0.37513 6 3 C 1S 0.30620 -0.36897 0.19349 0.31895 -0.29001 7 1PX -0.21117 -0.00368 0.19707 -0.06677 0.14503 8 1PY -0.00740 0.04882 -0.17991 0.21057 0.01873 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.08839 -0.15041 0.07285 0.22193 -0.08962 11 5 C 1S 0.31305 0.35501 0.18833 -0.35152 -0.24074 12 1PX 0.12873 -0.17028 -0.12168 -0.24408 -0.11178 13 1PY 0.16975 0.05705 -0.08462 -0.06953 0.24647 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.09189 0.10516 0.12065 -0.17237 -0.25512 16 7 C 1S 0.09504 0.50053 0.37116 0.34506 -0.01011 17 1PX 0.06263 0.07351 0.01206 -0.18168 -0.03624 18 1PY 0.02026 0.00235 -0.02545 0.00826 0.11595 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.05135 0.22262 0.15473 0.19569 0.07474 21 9 H 1S 0.02958 0.21129 0.17243 0.19486 -0.02868 22 10 H 1S 0.02957 0.21128 0.17244 0.19486 -0.02874 23 11 C 1S 0.09150 -0.33987 0.56112 -0.13950 0.25708 24 1PX -0.05443 0.03531 -0.00272 -0.01889 0.17870 25 1PY 0.03550 -0.06309 0.01959 0.10627 -0.15304 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 28 13 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 29 14 H 1S 0.02322 -0.14528 0.25757 -0.06117 0.20472 6 7 8 9 10 O O O O O Eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 1 1 N 1S -0.12601 -0.01357 0.00000 -0.00002 0.09907 2 1PX -0.24848 -0.20056 0.00001 0.00001 -0.08992 3 1PY 0.18853 -0.35410 0.00001 0.00002 -0.11951 4 1PZ 0.00000 0.00002 0.50484 -0.07693 -0.00001 5 2 H 1S 0.16483 -0.17751 0.00000 0.00002 -0.03903 6 3 C 1S 0.21711 0.17201 -0.00001 0.00002 -0.08464 7 1PX 0.40363 0.27376 -0.00002 0.00000 0.07715 8 1PY 0.27942 -0.08013 0.00001 -0.00004 0.17624 9 1PZ 0.00001 0.00001 0.34579 -0.23002 -0.00004 10 4 H 1S 0.39290 0.14152 0.00000 -0.00002 0.08835 11 5 C 1S 0.27674 -0.11699 0.00001 0.00001 -0.05927 12 1PX -0.16762 0.15154 0.00001 -0.00004 0.34259 13 1PY -0.08885 0.46736 -0.00001 -0.00001 -0.05379 14 1PZ 0.00000 0.00000 0.37426 0.13561 0.00003 15 6 H 1S 0.15286 -0.31200 0.00001 0.00001 0.06622 16 7 C 1S -0.11013 0.04122 0.00000 -0.00001 -0.01459 17 1PX 0.32827 -0.13250 -0.00001 0.00005 -0.41436 18 1PY -0.06763 0.31218 0.00002 0.00009 -0.37355 19 1PZ 0.00001 0.00000 0.41693 0.53683 0.00010 20 8 H 1S -0.15119 0.24001 0.00017 0.00027 -0.18918 21 9 H 1S -0.11872 -0.03479 -0.23056 -0.31278 0.23423 22 10 H 1S -0.11869 -0.03498 0.23039 0.31248 0.23463 23 11 C 1S -0.06042 -0.05276 0.00000 0.00000 -0.02038 24 1PX 0.10664 -0.03490 0.00001 -0.00009 0.44156 25 1PY 0.23784 0.31391 -0.00002 0.00000 0.08740 26 1PZ 0.00001 0.00001 0.35483 -0.51299 -0.00009 27 12 H 1S -0.12101 -0.14120 0.19940 -0.29660 -0.10790 28 13 H 1S -0.12102 -0.14122 -0.19938 0.29663 -0.10780 29 14 H 1S 0.06958 -0.01065 0.00000 -0.00006 0.32050 11 12 13 14 15 O O O O O Eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 1 1 N 1S -0.02261 -0.06013 -0.00002 0.01785 0.00000 2 1PX 0.20521 -0.17990 -0.00008 0.09017 0.00000 3 1PY -0.11366 0.10815 -0.00008 0.17896 0.00000 4 1PZ 0.00000 -0.00005 0.59552 0.00037 0.00005 5 2 H 1S -0.16955 0.16950 -0.00007 0.15080 0.00000 6 3 C 1S -0.06127 -0.00282 0.00002 -0.03716 0.00000 7 1PX -0.21262 0.20149 0.00004 -0.03923 -0.00001 8 1PY 0.40357 0.11506 0.00025 -0.40827 -0.00001 9 1PZ -0.00001 0.00000 0.24324 0.00015 0.68467 10 4 H 1S 0.13797 0.15342 0.00020 -0.31340 0.00000 11 5 C 1S 0.08611 0.00843 0.00000 0.00876 -0.00001 12 1PX 0.01138 0.41407 0.00001 0.02492 0.00000 13 1PY -0.02729 -0.29502 0.00016 -0.29119 -0.00001 14 1PZ -0.00001 -0.00004 0.27466 0.00017 -0.67663 15 6 H 1S 0.05935 0.33002 -0.00010 0.20270 0.00000 16 7 C 1S 0.00867 -0.06386 0.00001 -0.02127 0.00000 17 1PX 0.10133 -0.39389 -0.00001 -0.02457 0.00000 18 1PY 0.42430 0.27807 -0.00014 0.24847 -0.00001 19 1PZ -0.00002 -0.00002 -0.32837 -0.00022 0.11188 20 8 H 1S 0.28978 0.27565 -0.00025 0.19623 0.00008 21 9 H 1S -0.16144 -0.00205 0.20957 -0.08682 -0.11125 22 10 H 1S -0.16176 -0.00224 -0.20932 -0.08728 0.11117 23 11 C 1S -0.03139 -0.02141 -0.00002 0.03062 0.00000 24 1PX 0.44437 -0.26979 -0.00016 0.20495 0.00000 25 1PY -0.26607 -0.14025 -0.00030 0.47798 0.00000 26 1PZ -0.00003 0.00005 -0.42048 -0.00024 -0.10210 27 12 H 1S 0.02910 0.10004 -0.26290 -0.21967 -0.11341 28 13 H 1S 0.02913 0.09998 0.26319 -0.21936 0.11341 29 14 H 1S 0.27483 -0.23080 -0.00017 0.24115 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 1 1 N 1S 0.00000 0.56196 -0.00374 -0.01312 -0.00650 2 1PX -0.00001 0.00636 0.17928 0.07847 -0.11027 3 1PY 0.00001 0.00273 -0.20812 0.19489 -0.25420 4 1PZ 0.61886 0.00001 0.00001 -0.00001 0.00000 5 2 H 1S 0.00000 -0.47303 0.32721 -0.16022 0.16702 6 3 C 1S 0.00000 -0.23083 0.00579 -0.24147 -0.16761 7 1PX 0.00000 0.41695 0.27023 -0.08295 -0.21618 8 1PY 0.00001 0.00723 -0.25120 0.41198 0.12919 9 1PZ -0.54012 0.00000 0.00000 0.00001 0.00000 10 4 H 1S -0.00001 0.04605 0.09650 -0.14380 0.15155 11 5 C 1S 0.00000 -0.23350 -0.25355 -0.10186 -0.03233 12 1PX 0.00000 -0.23344 0.38698 0.43643 -0.07797 13 1PY 0.00000 -0.31923 -0.17049 0.08641 -0.23481 14 1PZ -0.54844 0.00000 0.00001 0.00000 0.00002 15 6 H 1S 0.00000 0.02740 -0.13394 0.01815 -0.21641 16 7 C 1S 0.00000 0.04257 0.16676 0.12323 -0.04967 17 1PX 0.00000 0.03973 0.49756 0.39076 -0.02281 18 1PY -0.00001 0.00396 -0.07690 0.03602 -0.47810 19 1PZ 0.01316 0.00001 0.00000 0.00002 -0.00011 20 8 H 1S 0.00006 0.04693 0.08641 -0.02778 0.50417 21 9 H 1S -0.07677 -0.05158 0.04974 0.10395 -0.20884 22 10 H 1S 0.07671 -0.05166 0.04973 0.10402 -0.20915 23 11 C 1S 0.00000 0.01848 -0.11280 0.15744 0.06756 24 1PX 0.00000 -0.00194 0.16787 -0.23225 -0.20918 25 1PY 0.00000 0.01244 -0.26698 0.42612 0.17889 26 1PZ 0.02188 0.00000 0.00000 0.00001 0.00000 27 12 H 1S 0.07768 0.01831 -0.03573 0.08121 0.00410 28 13 H 1S -0.07768 0.01831 -0.03573 0.08122 0.00410 29 14 H 1S 0.00000 -0.08550 -0.05000 0.02665 0.13507 21 22 23 24 25 V V V V V Eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 1 1 N 1S 0.02522 -0.00001 0.01641 0.00000 0.01978 2 1PX -0.25216 0.00004 0.22948 0.00006 0.43229 3 1PY -0.10960 -0.00003 -0.35868 -0.00001 0.12104 4 1PZ 0.00001 0.02782 0.00001 0.02842 0.00000 5 2 H 1S -0.01821 0.00006 0.38286 0.00003 0.05764 6 3 C 1S -0.11652 -0.00003 -0.31030 -0.00003 -0.18285 7 1PX -0.28870 0.00002 0.04223 0.00004 0.34957 8 1PY -0.13044 0.00003 0.11967 0.00002 0.07354 9 1PZ -0.00001 -0.01481 0.00001 -0.08733 0.00001 10 4 H 1S 0.37007 -0.00001 0.12430 -0.00001 -0.08851 11 5 C 1S -0.23964 0.00006 0.09682 0.00004 0.34244 12 1PX -0.06103 0.00000 -0.17428 0.00000 0.07035 13 1PY -0.13530 -0.00004 -0.19414 0.00000 0.09797 14 1PZ -0.00001 -0.08616 0.00000 -0.00845 0.00000 15 6 H 1S 0.10205 -0.00009 -0.21589 -0.00003 -0.20755 16 7 C 1S 0.05953 0.00000 0.05482 0.00000 0.01224 17 1PX 0.10532 -0.00005 -0.16271 -0.00003 -0.15702 18 1PY 0.26196 -0.00009 0.30297 0.00001 -0.02147 19 1PZ 0.00009 0.64606 -0.00004 0.00849 -0.00003 20 8 H 1S -0.25977 -0.00026 -0.35011 -0.00002 -0.01904 21 9 H 1S 0.11277 0.53582 0.03540 0.00607 -0.06368 22 10 H 1S 0.11287 -0.53559 0.03572 -0.00608 -0.06366 23 11 C 1S 0.00892 0.00001 0.04690 0.00001 0.07606 24 1PX -0.37897 0.00002 0.05270 -0.00001 -0.36450 25 1PY -0.12683 0.00004 0.30604 -0.00001 -0.23510 26 1PZ 0.00002 -0.00776 -0.00003 0.65051 -0.00006 27 12 H 1S -0.18335 0.00918 0.15335 -0.53301 -0.23804 28 13 H 1S -0.18332 -0.00913 0.15329 0.53299 -0.23813 29 14 H 1S 0.42364 -0.00004 -0.16709 0.00001 0.33164 26 27 28 29 V V V V Eigenvalues -- 0.24524 0.24640 0.25330 0.26231 1 1 N 1S -0.03238 0.00013 -0.02239 0.00151 2 1PX 0.24738 -0.02764 -0.21090 0.02300 3 1PY 0.16171 -0.18842 0.16016 -0.23523 4 1PZ 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.02684 0.14241 -0.16147 0.16366 6 3 C 1S -0.37527 0.16134 0.08852 -0.00948 7 1PX -0.06490 0.12342 -0.18059 0.00609 8 1PY -0.28499 0.17648 -0.02398 0.25082 9 1PZ 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.50203 -0.30266 0.04154 -0.15263 11 5 C 1S -0.03683 -0.27649 0.14354 -0.21196 12 1PX 0.05696 -0.03100 0.24446 -0.15205 13 1PY 0.37607 0.10274 -0.26685 0.10504 14 1PZ 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.33328 0.30557 -0.37075 0.29098 16 7 C 1S 0.17975 0.44970 0.41355 -0.07297 17 1PX -0.08001 -0.11069 -0.09310 0.03580 18 1PY -0.14932 -0.07196 0.02223 -0.01094 19 1PZ 0.00000 0.00000 -0.00002 0.00001 20 8 H 1S -0.00118 -0.22039 -0.24455 0.04304 21 9 H 1S -0.18394 -0.32586 -0.24990 0.04255 22 10 H 1S -0.18406 -0.32593 -0.24986 0.04253 23 11 C 1S 0.07053 -0.19960 0.27420 0.54406 24 1PX 0.09805 -0.11282 0.12120 0.03870 25 1PY 0.09033 0.00486 -0.07782 -0.11710 26 1PZ 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00504 0.09250 -0.16348 -0.35160 28 13 H 1S 0.00505 0.09249 -0.16347 -0.35160 29 14 H 1S -0.15480 0.21852 -0.23931 -0.31082 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.36225 2 1PX -0.01058 1.07883 3 1PY 0.02810 -0.01940 1.11225 4 1PZ 0.00000 0.00000 0.00001 1.23086 5 2 H 1S 0.50863 -0.33854 0.73392 -0.00001 0.78303 6 3 C 1S 0.25391 0.47589 -0.04194 0.00001 -0.02352 7 1PX -0.48457 -0.64159 0.04324 -0.00001 0.08115 8 1PY -0.01810 -0.00137 0.12431 -0.00001 -0.00018 9 1PZ -0.00001 -0.00001 0.00001 0.67431 0.00000 10 4 H 1S -0.03717 -0.01367 0.00319 0.00000 -0.01127 11 5 C 1S 0.25756 -0.28537 -0.38494 0.00001 -0.00665 12 1PX 0.29682 -0.15288 -0.38278 0.00001 -0.04449 13 1PY 0.37812 -0.36176 -0.36294 0.00001 -0.08151 14 1PZ -0.00001 0.00001 0.00002 0.68409 0.00000 15 6 H 1S -0.01995 0.00932 0.00775 0.00000 0.10052 16 7 C 1S -0.01903 0.01737 -0.01016 0.00000 -0.01500 17 1PX -0.03416 0.01083 0.01819 0.00000 -0.02322 18 1PY -0.04122 0.00783 -0.00028 0.00000 0.02858 19 1PZ 0.00000 0.00000 -0.00001 -0.05272 0.00000 20 8 H 1S -0.03203 0.01338 0.01529 -0.00004 0.04100 21 9 H 1S 0.03089 -0.01828 -0.02338 0.06486 -0.00570 22 10 H 1S 0.03093 -0.01831 -0.02340 -0.06481 -0.00572 23 11 C 1S -0.00634 -0.00769 0.01321 0.00000 0.04593 24 1PX 0.03812 0.02457 0.00220 0.00000 -0.06451 25 1PY 0.00590 -0.00487 0.00476 0.00000 0.06807 26 1PZ 0.00000 0.00000 0.00000 -0.06363 0.00000 27 12 H 1S -0.01098 -0.00640 0.00307 -0.06636 0.00495 28 13 H 1S -0.01099 -0.00641 0.00307 0.06635 0.00495 29 14 H 1S 0.04931 0.05026 -0.00652 0.00000 -0.02569 6 7 8 9 10 6 3 C 1S 1.08440 7 1PX 0.10716 0.88018 8 1PY 0.05744 0.02483 1.07567 9 1PZ 0.00000 -0.00001 -0.00001 1.40085 10 4 H 1S 0.59672 0.37290 0.67849 0.00001 0.83205 11 5 C 1S -0.00329 0.03281 0.02202 -0.00001 0.05785 12 1PX -0.01768 0.05969 0.00519 0.00000 0.05423 13 1PY -0.00024 0.06674 0.01779 -0.00001 0.06290 14 1PZ 0.00000 0.00000 0.00001 -0.59647 0.00000 15 6 H 1S -0.01298 0.01163 0.00045 0.00000 0.00551 16 7 C 1S 0.02816 -0.04289 -0.00476 0.00000 -0.00603 17 1PX 0.05263 -0.07987 -0.00612 0.00000 -0.01369 18 1PY 0.00807 -0.01525 0.00098 -0.00001 -0.00207 19 1PZ 0.00000 0.00000 0.00000 0.03484 0.00000 20 8 H 1S 0.00582 -0.01417 -0.00202 0.00005 -0.00463 21 9 H 1S -0.00706 0.01549 0.00117 -0.06599 0.00601 22 10 H 1S -0.00707 0.01551 0.00117 0.06595 0.00602 23 11 C 1S 0.24664 0.19972 -0.37331 0.00000 -0.00827 24 1PX -0.28475 -0.10264 0.35402 0.00000 0.00225 25 1PY 0.42678 0.33109 -0.49861 -0.00001 -0.02215 26 1PZ 0.00001 0.00000 -0.00001 0.13702 0.00000 27 12 H 1S 0.01104 -0.01000 0.00306 -0.00891 0.03993 28 13 H 1S 0.01104 -0.01000 0.00306 0.00891 0.03993 29 14 H 1S -0.01467 0.03133 0.00007 0.00000 -0.01635 11 12 13 14 15 11 5 C 1S 1.08474 12 1PX -0.02018 0.94614 13 1PY -0.12181 -0.10116 1.01321 14 1PZ 0.00001 0.00000 0.00001 1.38345 15 6 H 1S 0.59075 0.28399 -0.72095 0.00000 0.81495 16 7 C 1S 0.24813 -0.41684 0.08285 -0.00001 -0.01257 17 1PX 0.51332 -0.67428 0.13859 -0.00001 -0.01876 18 1PY -0.04095 0.09432 0.07954 0.00000 0.00574 19 1PZ 0.00000 -0.00001 0.00001 0.12591 0.00000 20 8 H 1S 0.01550 0.02597 0.00510 -0.00001 0.06283 21 9 H 1S -0.00441 -0.01494 -0.01223 0.00824 -0.00039 22 10 H 1S -0.00443 -0.01497 -0.01225 -0.00823 -0.00042 23 11 C 1S -0.02229 -0.01324 0.00359 0.00000 0.00396 24 1PX 0.00763 -0.00299 -0.00678 0.00000 -0.01729 25 1PY -0.00820 -0.01488 -0.02802 0.00000 -0.00254 26 1PZ 0.00000 0.00000 0.00000 0.03366 0.00000 27 12 H 1S 0.00214 0.00868 0.00778 0.07777 0.01655 28 13 H 1S 0.00214 0.00868 0.00778 -0.07777 0.01656 29 14 H 1S 0.00352 -0.00295 -0.01893 0.00000 0.00091 16 17 18 19 20 16 7 C 1S 1.07026 17 1PX -0.04822 1.01364 18 1PY 0.00348 0.02802 1.15047 19 1PZ -0.00001 0.00000 -0.00002 1.16472 20 8 H 1S 0.50109 -0.20779 0.82417 0.00046 0.86945 21 9 H 1S 0.49779 -0.31950 -0.37208 -0.69051 0.02389 22 10 H 1S 0.49779 -0.31959 -0.37287 0.69005 0.02390 23 11 C 1S 0.00267 0.00729 -0.00202 0.00000 -0.00178 24 1PX 0.00053 -0.00192 0.00202 0.00000 0.00178 25 1PY -0.00153 0.00173 -0.00132 0.00000 0.00208 26 1PZ 0.00000 0.00000 0.00000 -0.00160 0.00000 27 12 H 1S 0.00049 0.00058 -0.00025 -0.00482 -0.00104 28 13 H 1S 0.00049 0.00058 -0.00025 0.00482 -0.00103 29 14 H 1S 0.00226 0.00372 0.00281 0.00000 0.00333 21 22 23 24 25 21 9 H 1S 0.85021 22 10 H 1S 0.02183 0.85020 23 11 C 1S -0.00044 -0.00044 1.06703 24 1PX -0.00086 -0.00086 0.02915 1.11266 25 1PY -0.00161 -0.00161 -0.05042 0.07400 1.04402 26 1PZ 0.00377 -0.00377 0.00000 0.00000 0.00000 27 12 H 1S 0.00937 -0.00781 0.49869 -0.19044 -0.45212 28 13 H 1S -0.00782 0.00937 0.49869 -0.19045 -0.45211 29 14 H 1S -0.00211 -0.00211 0.50143 0.82755 0.18586 26 27 28 29 26 1PZ 1.15259 27 12 H 1S 0.69019 0.85767 28 13 H 1S -0.69019 0.01851 0.85767 29 14 H 1S -0.00001 0.02294 0.02293 0.85652 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.36225 2 1PX 0.00000 1.07883 3 1PY 0.00000 0.00000 1.11225 4 1PZ 0.00000 0.00000 0.00000 1.23086 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78303 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08440 7 1PX 0.00000 0.88018 8 1PY 0.00000 0.00000 1.07567 9 1PZ 0.00000 0.00000 0.00000 1.40085 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83205 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08474 12 1PX 0.00000 0.94614 13 1PY 0.00000 0.00000 1.01321 14 1PZ 0.00000 0.00000 0.00000 1.38345 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81495 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07026 17 1PX 0.00000 1.01364 18 1PY 0.00000 0.00000 1.15047 19 1PZ 0.00000 0.00000 0.00000 1.16472 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86945 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 0.85021 22 10 H 1S 0.00000 0.85020 23 11 C 1S 0.00000 0.00000 1.06703 24 1PX 0.00000 0.00000 0.00000 1.11266 25 1PY 0.00000 0.00000 0.00000 0.00000 1.04402 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 1.15259 27 12 H 1S 0.00000 0.85767 28 13 H 1S 0.00000 0.00000 0.85767 29 14 H 1S 0.00000 0.00000 0.00000 0.85652 Gross orbital populations: 1 1 1 N 1S 1.36225 2 1PX 1.07883 3 1PY 1.11225 4 1PZ 1.23086 5 2 H 1S 0.78303 6 3 C 1S 1.08440 7 1PX 0.88018 8 1PY 1.07567 9 1PZ 1.40085 10 4 H 1S 0.83205 11 5 C 1S 1.08474 12 1PX 0.94614 13 1PY 1.01321 14 1PZ 1.38345 15 6 H 1S 0.81495 16 7 C 1S 1.07026 17 1PX 1.01364 18 1PY 1.15047 19 1PZ 1.16472 20 8 H 1S 0.86945 21 9 H 1S 0.85021 22 10 H 1S 0.85020 23 11 C 1S 1.06703 24 1PX 1.11266 25 1PY 1.04402 26 1PZ 1.15259 27 12 H 1S 0.85767 28 13 H 1S 0.85767 29 14 H 1S 0.85652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 4.784192 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783035 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.441099 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832054 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.427540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814949 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.399102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850208 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850197 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.376303 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.857675 0.000000 14 H 0.000000 0.856523 Mulliken charges: 1 1 N 0.215808 2 H 0.216965 3 C -0.441099 4 H 0.167946 5 C -0.427540 6 H 0.185051 7 C -0.399102 8 H 0.130551 9 H 0.149792 10 H 0.149803 11 C -0.376303 12 H 0.142325 13 H 0.142325 14 H 0.143477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.432773 3 C -0.273153 5 C -0.242489 7 C 0.031044 11 C 0.051825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9070 Y= 1.2331 Z= -0.0001 Tot= 1.5307 N-N= 1.156619268825D+02 E-N=-1.936129635343D+02 KE=-1.857006448390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193021 -1.031282 2 O -0.979267 -0.990125 3 O -0.934644 -0.947795 4 O -0.822784 -0.795685 5 O -0.738886 -0.709506 6 O -0.631048 -0.615534 7 O -0.593008 -0.556441 8 O -0.543199 -0.521204 9 O -0.505907 -0.514869 10 O -0.496701 -0.484041 11 O -0.483439 -0.464282 12 O -0.465634 -0.459671 13 O -0.449781 -0.443754 14 O -0.445605 -0.452162 15 O -0.263872 -0.298683 16 V 0.040364 -0.221845 17 V 0.104995 -0.222941 18 V 0.162544 -0.175897 19 V 0.176041 -0.161291 20 V 0.202824 -0.198721 21 V 0.214095 -0.205417 22 V 0.216687 -0.213971 23 V 0.221768 -0.179684 24 V 0.226134 -0.215474 25 V 0.232761 -0.159209 26 V 0.245244 -0.191389 27 V 0.246402 -0.227611 28 V 0.253298 -0.198815 29 V 0.262309 -0.208984 Total kinetic energy from orbitals=-1.857006448390D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H9N1|JH6215|19-Dec-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|N,-1.0823505613,0.1531816781,-0.0467 912593|H,-1.4773564628,1.0206110208,-0.4228401752|C,0.2564732963,0.082 6050481,-0.0011771903|H,0.8481942796,0.9167410847,-0.3515942231|C,-1.9 538815828,-0.7836913297,0.3444548646|H,-1.6219516794,-1.7293932902,0.7 532743059|C,-3.421417138,-0.5668927353,0.2347362906|H,-3.6971144133,0. 4075845407,-0.1851249485|H,-3.8794771558,-1.3366286759,-0.4047860589|H ,-3.8983309719,-0.6402052935,1.2239203138|C,0.9826633492,-1.1048995665 ,0.5157102049|H,0.7290371634,-1.3111775338,1.5664805077|H,0.747741567, -2.009782424,-0.064794855|H,2.0687118297,-0.9557765636,0.4643152228||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0236154|RMSD=2.462e-009|RMSF=1. 480e-006|Dipole=-0.337954,0.4567899,-0.1995463|PG=C01 [X(C4H9N1)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 19:20:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.0823505613,0.1531816781,-0.0467912593 H,0,-1.4773564628,1.0206110208,-0.4228401752 C,0,0.2564732963,0.0826050481,-0.0011771903 H,0,0.8481942796,0.9167410847,-0.3515942231 C,0,-1.9538815828,-0.7836913297,0.3444548646 H,0,-1.6219516794,-1.7293932902,0.7532743059 C,0,-3.421417138,-0.5668927353,0.2347362906 H,0,-3.6971144133,0.4075845407,-0.1851249485 H,0,-3.8794771558,-1.3366286759,-0.4047860589 H,0,-3.8983309719,-0.6402052935,1.2239203138 C,0,0.9826633492,-1.1048995665,0.5157102049 H,0,0.7290371634,-1.3111775338,1.5664805077 H,0,0.747741567,-2.009782424,-0.064794855 H,0,2.0687118297,-0.9557765636,0.4643152228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0246 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3415 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.338 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.4848 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0824 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4875 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1006 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1005 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1004 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2169 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.6775 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 127.1056 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.6471 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 122.8219 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 117.531 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.4956 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.264 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.2405 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 113.9473 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 110.581 calculate D2E/DX2 analytically ! ! A12 A(5,7,10) 110.5792 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.1252 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.1244 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 107.1766 calculate D2E/DX2 analytically ! ! A16 A(3,11,12) 111.6905 calculate D2E/DX2 analytically ! ! A17 A(3,11,13) 111.6904 calculate D2E/DX2 analytically ! ! A18 A(3,11,14) 111.0401 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.4794 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.3537 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.355 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0018 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) -179.9978 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9976 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,11) 0.0028 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.9984 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.0005 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -0.0022 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) -60.2037 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,13) 60.2002 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,14) 179.999 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,12) 119.7967 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,13) -119.7994 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,14) -0.0006 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) -0.0354 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,9) 120.6904 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,10) -120.7588 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,8) 179.9666 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,9) -59.3076 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,10) 59.2432 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.082351 0.153182 -0.046791 2 1 0 -1.477356 1.020611 -0.422840 3 6 0 0.256473 0.082605 -0.001177 4 1 0 0.848194 0.916741 -0.351594 5 6 0 -1.953882 -0.783691 0.344455 6 1 0 -1.621952 -1.729393 0.753274 7 6 0 -3.421417 -0.566893 0.234736 8 1 0 -3.697114 0.407585 -0.185125 9 1 0 -3.879477 -1.336629 -0.404786 10 1 0 -3.898331 -0.640205 1.223920 11 6 0 0.982663 -1.104900 0.515710 12 1 0 0.729037 -1.311178 1.566481 13 1 0 0.747742 -2.009782 -0.064795 14 1 0 2.068712 -0.955777 0.464315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024635 0.000000 3 C 1.341459 2.015892 0.000000 4 H 2.098316 2.328959 1.081068 0.000000 5 C 1.338047 2.017752 2.399083 3.350759 0.000000 6 H 2.115505 2.994441 2.716802 3.784757 1.082434 7 C 2.463534 2.594600 3.742243 4.557909 1.487515 8 H 2.630750 2.315089 3.971184 4.576766 2.176799 9 H 3.189297 3.365574 4.391265 5.237498 2.138930 10 H 3.189658 3.366192 4.391551 5.237922 2.138909 11 C 2.482631 3.383839 1.484820 2.203935 2.959020 12 H 2.833394 3.776613 2.150232 2.942249 2.994936 13 H 2.833368 3.776578 2.150227 2.942258 2.994921 14 H 3.379380 4.155449 2.139890 2.379431 4.028056 6 7 8 9 10 6 H 0.000000 7 C 2.204170 0.000000 8 H 3.123070 1.096311 0.000000 9 H 2.567448 1.100591 1.767424 0.000000 10 H 2.567049 1.100594 1.767416 1.771453 0.000000 11 C 2.688949 4.445708 4.967806 4.953930 4.953949 12 H 2.522570 4.421965 5.060937 5.012479 4.688293 13 H 2.522558 4.421938 5.061115 4.688271 5.012237 14 H 3.781928 5.508671 5.960309 6.023399 6.023470 11 12 13 14 11 C 0.000000 12 H 1.100452 0.000000 13 H 1.100449 1.774671 0.000000 14 H 1.097443 1.770821 1.770833 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044017 0.676902 -0.000006 2 1 0 -0.475044 1.606467 -0.000028 3 6 0 1.297074 0.645521 0.000008 4 1 0 1.853665 1.572298 0.000027 5 6 0 -0.875985 -0.371049 0.000015 6 1 0 -0.504734 -1.387826 0.000013 7 6 0 -2.351828 -0.185076 -0.000004 8 1 0 -2.668060 0.864636 0.000584 9 1 0 -2.801425 -0.658492 -0.886029 10 1 0 -2.801544 -0.659503 0.885424 11 6 0 2.072481 -0.620748 -0.000008 12 1 0 1.851544 -1.232968 0.887329 13 1 0 1.851517 -1.232957 -0.887342 14 1 0 3.151751 -0.421860 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2553788 2.5999224 2.2849883 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 -0.083180558904 1.279159112753 -0.000011462398 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.897702844998 3.035783471771 -0.000052476933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.451114994048 1.219857897697 0.000015874476 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.502918617263 2.971212764598 0.000050583441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.655371214671 -0.701181030951 0.000029049853 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.953809667203 -2.622611732124 0.000023780595 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -4.444311448879 -0.349742540396 -0.000006677134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -5.041903481986 1.633925703189 0.001103313678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -5.293926945216 -1.244368732473 -1.674352146728 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 -5.294150428040 -1.246280376057 1.673208173109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 3.916421439986 -1.173042928132 -0.000014947918 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 3.498910168527 -2.329972654485 1.676809398054 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 3.498859442848 -2.329951280966 -1.676833192356 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 5.955946428230 -0.797199342033 -0.000016991742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6619268825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Nitrogen Extra\products_sim_pm6_NEW_jh6216.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) = 0.236154086778E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-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=4.25D-01 Max=5.55D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.72D-02 Max=2.65D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.32D-02 Max=6.62D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.53D-03 Max=5.75D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.93D-04 Max=6.82D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=2.29D-05 Max=1.11D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 43 RMS=2.36D-06 Max=1.40D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 14 RMS=2.58D-07 Max=9.77D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=3.21D-08 Max=1.25D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=1.48D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 48.29 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 -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 Alpha occ. eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 Alpha occ. eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 Alpha virt. eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 Alpha virt. eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 Alpha virt. eigenvalues -- 0.24524 0.24640 0.25330 0.26231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 1 1 N 1S 0.76858 -0.02228 -0.21584 -0.01533 0.11298 2 1PX 0.01121 -0.29738 0.02119 0.32723 -0.38815 3 1PY -0.03278 -0.06050 -0.13896 0.37456 0.39991 4 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 5 2 H 1S 0.27506 0.03606 -0.13489 0.12337 0.37513 6 3 C 1S 0.30620 -0.36897 0.19349 0.31895 -0.29001 7 1PX -0.21117 -0.00368 0.19707 -0.06677 0.14503 8 1PY -0.00740 0.04882 -0.17991 0.21057 0.01873 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.08839 -0.15041 0.07285 0.22193 -0.08962 11 5 C 1S 0.31305 0.35501 0.18833 -0.35152 -0.24074 12 1PX 0.12873 -0.17028 -0.12168 -0.24408 -0.11178 13 1PY 0.16975 0.05705 -0.08462 -0.06953 0.24647 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.09189 0.10516 0.12065 -0.17237 -0.25512 16 7 C 1S 0.09504 0.50053 0.37116 0.34506 -0.01011 17 1PX 0.06263 0.07351 0.01206 -0.18168 -0.03624 18 1PY 0.02026 0.00235 -0.02545 0.00826 0.11595 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.05135 0.22262 0.15473 0.19569 0.07474 21 9 H 1S 0.02958 0.21129 0.17243 0.19486 -0.02868 22 10 H 1S 0.02957 0.21128 0.17244 0.19486 -0.02874 23 11 C 1S 0.09150 -0.33987 0.56112 -0.13950 0.25708 24 1PX -0.05443 0.03531 -0.00272 -0.01889 0.17870 25 1PY 0.03550 -0.06309 0.01959 0.10627 -0.15304 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 28 13 H 1S 0.04176 -0.13963 0.25097 -0.09610 0.14259 29 14 H 1S 0.02322 -0.14528 0.25757 -0.06117 0.20472 6 7 8 9 10 O O O O O Eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 1 1 N 1S -0.12601 -0.01357 0.00000 -0.00002 0.09907 2 1PX -0.24848 -0.20056 0.00001 0.00001 -0.08992 3 1PY 0.18853 -0.35410 0.00001 0.00002 -0.11951 4 1PZ 0.00000 0.00002 0.50484 -0.07693 -0.00001 5 2 H 1S 0.16483 -0.17751 0.00000 0.00002 -0.03903 6 3 C 1S 0.21711 0.17201 -0.00001 0.00002 -0.08464 7 1PX 0.40363 0.27376 -0.00002 0.00000 0.07715 8 1PY 0.27942 -0.08013 0.00001 -0.00004 0.17624 9 1PZ 0.00001 0.00001 0.34579 -0.23002 -0.00004 10 4 H 1S 0.39290 0.14152 0.00000 -0.00002 0.08835 11 5 C 1S 0.27674 -0.11699 0.00001 0.00001 -0.05927 12 1PX -0.16762 0.15154 0.00001 -0.00004 0.34259 13 1PY -0.08885 0.46736 -0.00001 -0.00001 -0.05379 14 1PZ 0.00000 0.00000 0.37426 0.13561 0.00003 15 6 H 1S 0.15286 -0.31200 0.00001 0.00001 0.06622 16 7 C 1S -0.11013 0.04122 0.00000 -0.00001 -0.01459 17 1PX 0.32827 -0.13250 -0.00001 0.00005 -0.41436 18 1PY -0.06763 0.31218 0.00002 0.00009 -0.37355 19 1PZ 0.00001 0.00000 0.41693 0.53683 0.00010 20 8 H 1S -0.15119 0.24001 0.00017 0.00027 -0.18918 21 9 H 1S -0.11872 -0.03479 -0.23056 -0.31278 0.23423 22 10 H 1S -0.11869 -0.03498 0.23039 0.31248 0.23463 23 11 C 1S -0.06042 -0.05276 0.00000 0.00000 -0.02038 24 1PX 0.10664 -0.03490 0.00001 -0.00009 0.44156 25 1PY 0.23784 0.31391 -0.00002 0.00000 0.08740 26 1PZ 0.00001 0.00001 0.35483 -0.51299 -0.00009 27 12 H 1S -0.12101 -0.14120 0.19940 -0.29660 -0.10790 28 13 H 1S -0.12102 -0.14122 -0.19938 0.29663 -0.10780 29 14 H 1S 0.06958 -0.01065 0.00000 -0.00006 0.32050 11 12 13 14 15 O O O O O Eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 1 1 N 1S -0.02261 -0.06013 -0.00002 0.01785 0.00000 2 1PX 0.20521 -0.17990 -0.00008 0.09017 0.00000 3 1PY -0.11366 0.10815 -0.00008 0.17896 0.00000 4 1PZ 0.00000 -0.00005 0.59552 0.00037 0.00005 5 2 H 1S -0.16955 0.16950 -0.00007 0.15080 0.00000 6 3 C 1S -0.06127 -0.00282 0.00002 -0.03716 0.00000 7 1PX -0.21262 0.20149 0.00004 -0.03923 -0.00001 8 1PY 0.40357 0.11506 0.00025 -0.40827 -0.00001 9 1PZ -0.00001 0.00000 0.24324 0.00015 0.68467 10 4 H 1S 0.13797 0.15342 0.00020 -0.31340 0.00000 11 5 C 1S 0.08611 0.00843 0.00000 0.00876 -0.00001 12 1PX 0.01138 0.41407 0.00001 0.02492 0.00000 13 1PY -0.02729 -0.29502 0.00016 -0.29119 -0.00001 14 1PZ -0.00001 -0.00004 0.27466 0.00017 -0.67663 15 6 H 1S 0.05935 0.33002 -0.00010 0.20270 0.00000 16 7 C 1S 0.00867 -0.06386 0.00001 -0.02127 0.00000 17 1PX 0.10133 -0.39389 -0.00001 -0.02457 0.00000 18 1PY 0.42430 0.27807 -0.00014 0.24847 -0.00001 19 1PZ -0.00002 -0.00002 -0.32837 -0.00022 0.11188 20 8 H 1S 0.28978 0.27565 -0.00025 0.19623 0.00008 21 9 H 1S -0.16144 -0.00205 0.20957 -0.08682 -0.11125 22 10 H 1S -0.16176 -0.00224 -0.20932 -0.08728 0.11117 23 11 C 1S -0.03139 -0.02141 -0.00002 0.03062 0.00000 24 1PX 0.44437 -0.26979 -0.00016 0.20495 0.00000 25 1PY -0.26607 -0.14025 -0.00030 0.47798 0.00000 26 1PZ -0.00003 0.00005 -0.42048 -0.00024 -0.10210 27 12 H 1S 0.02910 0.10004 -0.26290 -0.21967 -0.11341 28 13 H 1S 0.02913 0.09998 0.26319 -0.21936 0.11341 29 14 H 1S 0.27483 -0.23080 -0.00017 0.24115 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 1 1 N 1S 0.00000 0.56196 -0.00374 -0.01312 -0.00650 2 1PX -0.00001 0.00636 0.17928 0.07847 -0.11027 3 1PY 0.00001 0.00273 -0.20812 0.19489 -0.25420 4 1PZ 0.61886 0.00001 0.00001 -0.00001 0.00000 5 2 H 1S 0.00000 -0.47303 0.32721 -0.16022 0.16702 6 3 C 1S 0.00000 -0.23083 0.00579 -0.24147 -0.16761 7 1PX 0.00000 0.41695 0.27023 -0.08295 -0.21618 8 1PY 0.00001 0.00723 -0.25120 0.41198 0.12919 9 1PZ -0.54012 0.00000 0.00000 0.00001 0.00000 10 4 H 1S -0.00001 0.04605 0.09650 -0.14380 0.15155 11 5 C 1S 0.00000 -0.23350 -0.25355 -0.10186 -0.03233 12 1PX 0.00000 -0.23344 0.38698 0.43643 -0.07797 13 1PY 0.00000 -0.31923 -0.17049 0.08641 -0.23481 14 1PZ -0.54844 0.00000 0.00001 0.00000 0.00002 15 6 H 1S 0.00000 0.02740 -0.13394 0.01815 -0.21641 16 7 C 1S 0.00000 0.04257 0.16676 0.12323 -0.04967 17 1PX 0.00000 0.03973 0.49756 0.39076 -0.02281 18 1PY -0.00001 0.00396 -0.07690 0.03602 -0.47810 19 1PZ 0.01316 0.00001 0.00000 0.00002 -0.00011 20 8 H 1S 0.00006 0.04693 0.08641 -0.02778 0.50417 21 9 H 1S -0.07677 -0.05158 0.04974 0.10395 -0.20884 22 10 H 1S 0.07671 -0.05166 0.04973 0.10402 -0.20915 23 11 C 1S 0.00000 0.01848 -0.11280 0.15744 0.06756 24 1PX 0.00000 -0.00194 0.16787 -0.23225 -0.20918 25 1PY 0.00000 0.01244 -0.26698 0.42612 0.17889 26 1PZ 0.02188 0.00000 0.00000 0.00001 0.00000 27 12 H 1S 0.07768 0.01831 -0.03573 0.08121 0.00410 28 13 H 1S -0.07768 0.01831 -0.03573 0.08122 0.00410 29 14 H 1S 0.00000 -0.08550 -0.05000 0.02665 0.13507 21 22 23 24 25 V V V V V Eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 1 1 N 1S 0.02522 -0.00001 0.01641 0.00000 0.01978 2 1PX -0.25216 0.00004 0.22948 0.00006 0.43229 3 1PY -0.10960 -0.00003 -0.35868 -0.00001 0.12104 4 1PZ 0.00001 0.02782 0.00001 0.02842 0.00000 5 2 H 1S -0.01821 0.00006 0.38286 0.00003 0.05764 6 3 C 1S -0.11652 -0.00003 -0.31030 -0.00003 -0.18285 7 1PX -0.28870 0.00002 0.04223 0.00004 0.34957 8 1PY -0.13044 0.00003 0.11967 0.00002 0.07354 9 1PZ -0.00001 -0.01481 0.00001 -0.08733 0.00001 10 4 H 1S 0.37007 -0.00001 0.12430 -0.00001 -0.08851 11 5 C 1S -0.23964 0.00006 0.09682 0.00004 0.34244 12 1PX -0.06103 0.00000 -0.17428 0.00000 0.07035 13 1PY -0.13530 -0.00004 -0.19414 0.00000 0.09797 14 1PZ -0.00001 -0.08616 0.00000 -0.00845 0.00000 15 6 H 1S 0.10205 -0.00009 -0.21589 -0.00003 -0.20755 16 7 C 1S 0.05953 0.00000 0.05482 0.00000 0.01224 17 1PX 0.10532 -0.00005 -0.16271 -0.00003 -0.15702 18 1PY 0.26196 -0.00009 0.30297 0.00001 -0.02147 19 1PZ 0.00009 0.64606 -0.00004 0.00849 -0.00003 20 8 H 1S -0.25977 -0.00026 -0.35011 -0.00002 -0.01904 21 9 H 1S 0.11277 0.53582 0.03540 0.00607 -0.06368 22 10 H 1S 0.11287 -0.53559 0.03572 -0.00608 -0.06366 23 11 C 1S 0.00892 0.00001 0.04690 0.00001 0.07606 24 1PX -0.37897 0.00002 0.05270 -0.00001 -0.36450 25 1PY -0.12683 0.00004 0.30604 -0.00001 -0.23510 26 1PZ 0.00002 -0.00776 -0.00003 0.65051 -0.00006 27 12 H 1S -0.18335 0.00918 0.15335 -0.53301 -0.23804 28 13 H 1S -0.18332 -0.00913 0.15329 0.53299 -0.23813 29 14 H 1S 0.42364 -0.00004 -0.16709 0.00001 0.33164 26 27 28 29 V V V V Eigenvalues -- 0.24524 0.24640 0.25330 0.26231 1 1 N 1S -0.03238 0.00013 -0.02239 0.00151 2 1PX 0.24738 -0.02764 -0.21090 0.02300 3 1PY 0.16171 -0.18842 0.16016 -0.23523 4 1PZ 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.02684 0.14241 -0.16147 0.16366 6 3 C 1S -0.37527 0.16134 0.08852 -0.00948 7 1PX -0.06490 0.12342 -0.18059 0.00609 8 1PY -0.28499 0.17648 -0.02398 0.25082 9 1PZ 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.50203 -0.30266 0.04154 -0.15263 11 5 C 1S -0.03684 -0.27649 0.14354 -0.21196 12 1PX 0.05696 -0.03100 0.24446 -0.15205 13 1PY 0.37607 0.10274 -0.26685 0.10504 14 1PZ 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.33328 0.30557 -0.37075 0.29098 16 7 C 1S 0.17975 0.44970 0.41355 -0.07297 17 1PX -0.08001 -0.11069 -0.09310 0.03580 18 1PY -0.14932 -0.07196 0.02223 -0.01094 19 1PZ 0.00000 0.00000 -0.00002 0.00001 20 8 H 1S -0.00118 -0.22039 -0.24455 0.04304 21 9 H 1S -0.18394 -0.32586 -0.24990 0.04255 22 10 H 1S -0.18406 -0.32593 -0.24986 0.04253 23 11 C 1S 0.07053 -0.19960 0.27420 0.54406 24 1PX 0.09805 -0.11282 0.12120 0.03870 25 1PY 0.09033 0.00486 -0.07782 -0.11710 26 1PZ 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00504 0.09250 -0.16348 -0.35160 28 13 H 1S 0.00505 0.09249 -0.16347 -0.35160 29 14 H 1S -0.15480 0.21852 -0.23931 -0.31082 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.36225 2 1PX -0.01058 1.07883 3 1PY 0.02810 -0.01940 1.11225 4 1PZ 0.00000 0.00000 0.00001 1.23086 5 2 H 1S 0.50863 -0.33854 0.73392 -0.00001 0.78303 6 3 C 1S 0.25391 0.47589 -0.04194 0.00001 -0.02352 7 1PX -0.48457 -0.64159 0.04324 -0.00001 0.08115 8 1PY -0.01810 -0.00137 0.12431 -0.00001 -0.00018 9 1PZ -0.00001 -0.00001 0.00001 0.67431 0.00000 10 4 H 1S -0.03717 -0.01367 0.00319 0.00000 -0.01127 11 5 C 1S 0.25756 -0.28537 -0.38494 0.00001 -0.00665 12 1PX 0.29682 -0.15288 -0.38278 0.00001 -0.04449 13 1PY 0.37812 -0.36176 -0.36294 0.00001 -0.08151 14 1PZ -0.00001 0.00001 0.00002 0.68409 0.00000 15 6 H 1S -0.01995 0.00932 0.00775 0.00000 0.10052 16 7 C 1S -0.01903 0.01737 -0.01016 0.00000 -0.01500 17 1PX -0.03416 0.01083 0.01819 0.00000 -0.02322 18 1PY -0.04122 0.00783 -0.00028 0.00000 0.02858 19 1PZ 0.00000 0.00000 -0.00001 -0.05272 0.00000 20 8 H 1S -0.03203 0.01338 0.01529 -0.00004 0.04100 21 9 H 1S 0.03089 -0.01828 -0.02338 0.06486 -0.00570 22 10 H 1S 0.03093 -0.01831 -0.02340 -0.06481 -0.00572 23 11 C 1S -0.00634 -0.00769 0.01321 0.00000 0.04593 24 1PX 0.03812 0.02457 0.00220 0.00000 -0.06451 25 1PY 0.00590 -0.00487 0.00476 0.00000 0.06807 26 1PZ 0.00000 0.00000 0.00000 -0.06363 0.00000 27 12 H 1S -0.01098 -0.00640 0.00307 -0.06636 0.00495 28 13 H 1S -0.01099 -0.00641 0.00307 0.06635 0.00495 29 14 H 1S 0.04931 0.05026 -0.00652 0.00000 -0.02569 6 7 8 9 10 6 3 C 1S 1.08440 7 1PX 0.10716 0.88018 8 1PY 0.05744 0.02483 1.07567 9 1PZ 0.00000 -0.00001 -0.00001 1.40085 10 4 H 1S 0.59672 0.37290 0.67849 0.00001 0.83205 11 5 C 1S -0.00329 0.03281 0.02202 -0.00001 0.05785 12 1PX -0.01768 0.05969 0.00519 0.00000 0.05423 13 1PY -0.00024 0.06674 0.01779 -0.00001 0.06290 14 1PZ 0.00000 0.00000 0.00001 -0.59647 0.00000 15 6 H 1S -0.01298 0.01163 0.00045 0.00000 0.00551 16 7 C 1S 0.02816 -0.04289 -0.00476 0.00000 -0.00603 17 1PX 0.05263 -0.07987 -0.00612 0.00000 -0.01369 18 1PY 0.00807 -0.01525 0.00098 -0.00001 -0.00207 19 1PZ 0.00000 0.00000 0.00000 0.03484 0.00000 20 8 H 1S 0.00582 -0.01417 -0.00202 0.00005 -0.00463 21 9 H 1S -0.00706 0.01549 0.00117 -0.06599 0.00601 22 10 H 1S -0.00707 0.01551 0.00117 0.06595 0.00602 23 11 C 1S 0.24664 0.19972 -0.37331 0.00000 -0.00827 24 1PX -0.28475 -0.10264 0.35402 0.00000 0.00225 25 1PY 0.42678 0.33109 -0.49861 -0.00001 -0.02215 26 1PZ 0.00001 0.00000 -0.00001 0.13702 0.00000 27 12 H 1S 0.01104 -0.01000 0.00306 -0.00891 0.03993 28 13 H 1S 0.01104 -0.01000 0.00306 0.00891 0.03993 29 14 H 1S -0.01467 0.03133 0.00007 0.00000 -0.01635 11 12 13 14 15 11 5 C 1S 1.08474 12 1PX -0.02018 0.94614 13 1PY -0.12181 -0.10116 1.01321 14 1PZ 0.00001 0.00000 0.00001 1.38345 15 6 H 1S 0.59075 0.28399 -0.72095 0.00000 0.81495 16 7 C 1S 0.24813 -0.41684 0.08285 -0.00001 -0.01257 17 1PX 0.51332 -0.67428 0.13859 -0.00001 -0.01876 18 1PY -0.04095 0.09432 0.07954 0.00000 0.00574 19 1PZ 0.00000 -0.00001 0.00001 0.12591 0.00000 20 8 H 1S 0.01550 0.02597 0.00510 -0.00001 0.06283 21 9 H 1S -0.00441 -0.01494 -0.01223 0.00824 -0.00039 22 10 H 1S -0.00443 -0.01497 -0.01225 -0.00823 -0.00042 23 11 C 1S -0.02229 -0.01324 0.00359 0.00000 0.00396 24 1PX 0.00763 -0.00299 -0.00678 0.00000 -0.01729 25 1PY -0.00820 -0.01488 -0.02802 0.00000 -0.00254 26 1PZ 0.00000 0.00000 0.00000 0.03366 0.00000 27 12 H 1S 0.00214 0.00868 0.00778 0.07777 0.01655 28 13 H 1S 0.00214 0.00868 0.00778 -0.07777 0.01656 29 14 H 1S 0.00352 -0.00295 -0.01893 0.00000 0.00091 16 17 18 19 20 16 7 C 1S 1.07026 17 1PX -0.04822 1.01364 18 1PY 0.00348 0.02802 1.15047 19 1PZ -0.00001 0.00000 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0.01851 0.85767 29 14 H 1S -0.00001 0.02294 0.02293 0.85652 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.36225 2 1PX 0.00000 1.07883 3 1PY 0.00000 0.00000 1.11225 4 1PZ 0.00000 0.00000 0.00000 1.23086 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78303 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07026 17 1PX 0.00000 1.01364 18 1PY 0.00000 0.00000 1.15047 19 1PZ 0.00000 0.00000 0.00000 1.16472 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86945 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 0.85021 22 10 H 1S 0.00000 0.85020 23 11 C 1S 0.00000 0.00000 1.06703 24 1PX 0.00000 0.00000 0.00000 1.11266 25 1PY 0.00000 0.00000 0.00000 0.00000 1.04402 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 1.15259 27 12 H 1S 0.00000 0.85767 28 13 H 1S 0.00000 0.00000 0.85767 29 14 H 1S 0.00000 0.00000 0.00000 0.85652 Gross orbital populations: 1 1 1 N 1S 1.36225 2 1PX 1.07883 3 1PY 1.11225 4 1PZ 1.23086 5 2 H 1S 0.78303 6 3 C 1S 1.08440 7 1PX 0.88018 8 1PY 1.07567 9 1PZ 1.40085 10 4 H 1S 0.83205 11 5 C 1S 1.08474 12 1PX 0.94614 13 1PY 1.01321 14 1PZ 1.38345 15 6 H 1S 0.81495 16 7 C 1S 1.07026 17 1PX 1.01364 18 1PY 1.15047 19 1PZ 1.16472 20 8 H 1S 0.86945 21 9 H 1S 0.85021 22 10 H 1S 0.85020 23 11 C 1S 1.06703 24 1PX 1.11266 25 1PY 1.04402 26 1PZ 1.15259 27 12 H 1S 0.85767 28 13 H 1S 0.85767 29 14 H 1S 0.85652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 4.784192 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783035 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.441099 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832054 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.427540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814949 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.399102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850208 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850197 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.376303 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.857675 0.000000 14 H 0.000000 0.856523 Mulliken charges: 1 1 N 0.215808 2 H 0.216965 3 C -0.441099 4 H 0.167946 5 C -0.427540 6 H 0.185051 7 C -0.399102 8 H 0.130551 9 H 0.149792 10 H 0.149803 11 C -0.376303 12 H 0.142325 13 H 0.142325 14 H 0.143477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.432773 3 C -0.273153 5 C -0.242489 7 C 0.031044 11 C 0.051825 APT charges: 1 1 N 0.922013 2 H 0.179557 3 C -0.845218 4 H 0.227804 5 C -0.728681 6 H 0.193655 7 C -0.493387 8 H 0.152660 9 H 0.174346 10 H 0.174392 11 C -0.395544 12 H 0.131718 13 H 0.131717 14 H 0.174967 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.101569 3 C -0.617414 5 C -0.535025 7 C 0.008010 11 C 0.042857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9070 Y= 1.2331 Z= -0.0001 Tot= 1.5307 N-N= 1.156619268825D+02 E-N=-1.936129635332D+02 KE=-1.857006448421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193021 -1.031282 2 O -0.979267 -0.990125 3 O -0.934644 -0.947795 4 O -0.822784 -0.795685 5 O -0.738886 -0.709506 6 O -0.631048 -0.615534 7 O -0.593008 -0.556441 8 O -0.543199 -0.521204 9 O -0.505907 -0.514869 10 O -0.496701 -0.484041 11 O -0.483439 -0.464282 12 O -0.465634 -0.459671 13 O -0.449781 -0.443754 14 O -0.445605 -0.452162 15 O -0.263872 -0.298683 16 V 0.040364 -0.221845 17 V 0.104995 -0.222941 18 V 0.162544 -0.175897 19 V 0.176041 -0.161291 20 V 0.202824 -0.198721 21 V 0.214095 -0.205417 22 V 0.216687 -0.213971 23 V 0.221768 -0.179684 24 V 0.226134 -0.215474 25 V 0.232761 -0.159209 26 V 0.245244 -0.191389 27 V 0.246402 -0.227611 28 V 0.253298 -0.198815 29 V 0.262309 -0.208984 Total kinetic energy from orbitals=-1.857006448420D+01 Exact polarizability: 88.113 18.335 37.155 0.001 0.000 19.611 Approx polarizability: 56.503 14.306 28.015 0.000 0.000 12.427 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8132 -1.7020 -1.5238 -0.0021 0.0256 0.2137 Low frequencies --- 41.8731 103.3756 158.2561 Diagonal vibrational polarizability: 8.2145348 4.8495741 32.5828709 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 -- 41.8731 103.3756 158.2561 Red. masses -- 1.0650 1.0969 2.0715 Frc consts -- 0.0011 0.0069 0.0306 IR Inten -- 0.4583 0.0584 5.1051 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.05 2 1 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.10 3 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 4 1 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.07 5 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.26 6 1 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.13 8 1 0.00 0.00 0.56 0.00 0.00 0.11 0.00 0.00 -0.29 9 1 0.07 0.48 -0.29 -0.06 0.03 0.07 0.24 -0.06 -0.22 10 1 -0.07 -0.48 -0.29 0.06 -0.03 0.07 -0.24 0.06 -0.22 11 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.10 12 1 0.01 0.06 0.07 -0.42 -0.23 -0.24 -0.15 -0.17 -0.26 13 1 -0.01 -0.06 0.07 0.42 0.23 -0.24 0.15 0.17 -0.26 14 1 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 0.12 4 5 6 A A A Frequencies -- 214.0159 346.2758 387.8743 Red. masses -- 2.7879 2.2874 2.9895 Frc consts -- 0.0752 0.1616 0.2650 IR Inten -- 0.5956 17.4360 0.7752 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.17 0.00 0.00 0.00 0.23 0.03 0.10 0.00 2 1 0.03 0.15 0.00 0.00 0.00 0.52 0.21 0.18 0.00 3 6 0.03 0.06 0.00 0.00 0.00 -0.23 0.05 -0.12 0.00 4 1 0.16 -0.03 0.00 0.00 0.00 -0.54 0.10 -0.14 0.00 5 6 0.11 0.10 0.00 0.00 0.00 -0.01 -0.12 0.23 0.00 6 1 0.22 0.14 0.00 0.00 0.00 -0.39 -0.08 0.22 0.00 7 6 0.08 -0.17 0.00 0.00 0.00 -0.05 -0.18 -0.13 0.00 8 1 -0.12 -0.23 0.00 0.00 0.00 -0.11 -0.49 -0.23 0.00 9 1 0.18 -0.26 0.00 0.06 -0.01 -0.08 -0.03 -0.28 0.00 10 1 0.18 -0.26 0.00 -0.06 0.01 -0.08 -0.03 -0.28 0.00 11 6 -0.23 -0.11 0.00 0.00 0.00 0.04 0.18 -0.05 0.00 12 1 -0.38 -0.06 0.00 -0.11 0.17 0.14 0.28 -0.08 0.00 13 1 -0.38 -0.06 0.00 0.11 -0.17 0.14 0.28 -0.08 0.00 14 1 -0.19 -0.36 0.00 0.00 0.00 0.15 0.16 0.11 0.00 7 8 9 A A A Frequencies -- 654.4437 689.4861 758.3254 Red. masses -- 3.2445 1.2155 1.4697 Frc consts -- 0.8187 0.3405 0.4980 IR Inten -- 10.3885 59.6568 206.9425 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.11 2 1 0.14 -0.17 0.00 0.00 0.00 -0.19 0.00 0.00 -0.17 3 6 0.22 0.19 0.00 0.00 0.00 0.12 0.00 0.00 -0.07 4 1 0.08 0.25 0.00 0.00 0.00 -0.90 0.00 0.00 0.27 5 6 -0.09 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.15 6 1 -0.32 -0.09 0.00 0.00 0.00 0.18 0.00 0.00 0.86 7 6 -0.18 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 8 1 -0.26 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.10 9 1 -0.14 -0.08 0.01 -0.05 0.01 0.02 -0.20 0.03 0.08 10 1 -0.14 -0.08 -0.01 0.05 -0.01 0.02 0.20 -0.03 0.08 11 6 -0.04 0.07 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 -0.34 0.15 0.00 0.11 -0.15 -0.08 -0.04 0.06 0.03 13 1 -0.34 0.15 0.00 -0.11 0.15 -0.08 0.04 -0.06 0.03 14 1 0.03 -0.42 0.00 0.00 0.00 -0.09 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 961.5463 973.4302 1006.0895 Red. masses -- 1.1658 1.4228 1.3849 Frc consts -- 0.6350 0.7943 0.8259 IR Inten -- 42.5213 17.9583 4.9602 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.10 0.03 -0.09 0.00 0.00 0.00 0.02 2 1 0.00 0.00 0.89 0.03 -0.08 0.00 0.00 0.00 -0.10 3 6 0.00 0.00 0.04 -0.03 -0.03 0.00 0.00 0.00 -0.02 4 1 0.00 0.00 -0.12 -0.08 0.01 0.00 0.00 0.00 0.06 5 6 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 -0.11 6 1 0.00 0.00 0.40 -0.24 -0.06 0.00 0.00 0.00 0.10 7 6 0.00 0.00 0.01 0.07 0.11 0.00 0.00 0.00 0.15 8 1 0.00 0.00 -0.03 -0.56 -0.13 0.00 0.00 0.00 -0.28 9 1 0.04 0.00 -0.02 0.39 -0.26 0.00 0.61 -0.03 -0.22 10 1 -0.04 0.00 -0.02 0.39 -0.26 0.00 -0.61 0.03 -0.22 11 6 0.00 0.00 -0.01 -0.08 0.03 0.00 0.00 0.00 0.03 12 1 -0.04 0.06 0.03 0.08 -0.01 0.01 0.05 -0.09 -0.04 13 1 0.04 -0.06 0.03 0.08 -0.01 -0.01 -0.05 0.09 -0.04 14 1 0.00 0.00 0.04 -0.11 0.29 0.00 0.00 0.00 -0.05 13 14 15 A A A Frequencies -- 1018.3901 1027.9998 1131.7298 Red. masses -- 1.3863 1.4453 2.6925 Frc consts -- 0.8471 0.8999 2.0319 IR Inten -- 0.4372 38.2593 7.7120 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.08 -0.02 0.00 -0.07 0.08 0.00 2 1 0.00 0.00 -0.20 0.11 0.00 0.00 -0.44 -0.10 0.00 3 6 0.00 0.00 0.11 0.05 0.01 0.00 0.05 0.21 0.00 4 1 0.00 0.00 -0.12 0.18 -0.07 0.00 0.23 0.06 0.00 5 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.09 -0.15 0.00 6 1 0.00 0.00 -0.03 0.03 0.01 0.00 0.11 -0.10 0.00 7 6 0.00 0.00 0.03 -0.05 -0.05 0.00 -0.11 0.10 0.00 8 1 0.00 0.00 -0.05 0.22 0.05 0.00 -0.50 -0.06 0.00 9 1 0.10 -0.01 -0.04 -0.18 0.10 0.00 0.02 -0.11 0.04 10 1 -0.10 0.01 -0.04 -0.18 0.10 0.00 0.02 -0.11 -0.04 11 6 0.00 0.00 -0.15 -0.15 -0.01 0.00 0.05 -0.19 0.00 12 1 -0.29 0.52 0.21 0.31 -0.10 0.02 0.31 -0.22 0.00 13 1 0.29 -0.52 0.21 0.31 -0.10 -0.02 0.31 -0.22 0.00 14 1 0.00 0.00 0.28 -0.23 0.72 0.00 0.02 0.03 0.00 16 17 18 A A A Frequencies -- 1207.4592 1252.3751 1252.6526 Red. masses -- 1.7201 1.1118 1.0777 Frc consts -- 1.4776 1.0275 0.9963 IR Inten -- 6.9702 20.9646 1.9625 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.04 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 2 1 0.06 0.04 0.00 0.11 0.03 0.00 0.07 0.01 0.00 3 6 -0.01 -0.12 0.00 0.01 -0.04 0.00 0.01 -0.01 0.00 4 1 0.61 -0.48 0.00 -0.43 0.25 0.00 -0.21 0.12 0.00 5 6 0.09 -0.10 0.00 0.04 -0.01 0.00 -0.01 0.01 0.00 6 1 0.25 -0.02 0.00 0.45 0.14 0.00 0.32 0.12 0.00 7 6 -0.10 0.06 0.00 -0.03 0.06 0.00 0.00 0.03 0.00 8 1 -0.29 -0.03 0.00 -0.02 0.04 -0.01 0.02 0.02 -0.01 9 1 -0.09 -0.08 0.07 -0.19 -0.23 0.22 -0.07 -0.10 0.10 10 1 -0.09 -0.08 -0.07 -0.18 -0.23 -0.22 -0.06 -0.11 -0.10 11 6 -0.02 0.12 0.00 0.00 0.02 0.00 -0.05 -0.04 0.00 12 1 -0.15 0.22 0.06 -0.15 -0.22 -0.19 0.29 0.37 0.35 13 1 -0.15 0.22 -0.06 -0.15 -0.22 0.19 0.29 0.37 -0.35 14 1 0.00 -0.01 0.00 -0.03 0.14 0.00 0.02 -0.26 0.00 19 20 21 A A A Frequencies -- 1252.9902 1258.1211 1258.6513 Red. masses -- 1.0525 1.0495 1.1035 Frc consts -- 0.9736 0.9788 1.0299 IR Inten -- 32.7330 37.4466 25.0933 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.07 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.25 -0.13 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.01 -0.39 -0.11 0.00 7 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.07 0.03 0.00 8 1 0.00 0.00 0.72 0.00 0.00 -0.02 0.34 0.09 0.00 9 1 0.25 -0.42 0.07 -0.01 0.01 0.00 -0.19 -0.40 0.34 10 1 -0.25 0.41 0.06 0.01 -0.01 0.00 -0.19 -0.40 -0.34 11 6 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.01 0.00 12 1 -0.01 0.00 0.00 -0.48 0.04 -0.06 0.01 0.01 0.01 13 1 0.02 0.00 0.00 0.48 -0.04 -0.06 0.01 0.01 -0.01 14 1 0.00 0.00 -0.02 0.00 0.00 -0.72 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 1328.0465 1340.6992 1345.4120 Red. masses -- 1.3831 1.2722 1.4529 Frc consts -- 1.4372 1.3474 1.5495 IR Inten -- 48.8307 9.4273 68.1761 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.07 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 2 1 -0.04 0.03 0.00 0.02 0.02 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.06 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 4 1 -0.40 0.19 0.00 -0.10 0.04 0.00 0.16 -0.07 0.00 5 6 0.14 -0.01 0.00 0.05 -0.01 0.00 -0.08 0.02 0.00 6 1 -0.56 -0.24 0.00 -0.27 -0.11 0.00 0.19 0.09 0.00 7 6 -0.03 -0.02 0.00 0.03 -0.01 0.00 0.17 -0.02 0.00 8 1 -0.17 -0.06 0.00 -0.24 -0.09 0.00 -0.56 -0.21 0.00 9 1 -0.19 0.08 0.05 -0.21 0.10 0.06 -0.40 0.22 0.13 10 1 -0.19 0.08 -0.05 -0.21 0.10 -0.06 -0.40 0.22 -0.13 11 6 0.03 -0.06 0.00 -0.08 0.11 0.00 0.03 -0.04 0.00 12 1 -0.17 0.23 0.15 0.36 -0.25 -0.12 -0.11 0.06 0.02 13 1 -0.17 0.23 -0.15 0.36 -0.25 0.12 -0.11 0.06 -0.02 14 1 -0.03 0.25 0.00 0.06 -0.53 0.00 -0.02 0.17 0.00 25 26 27 A A A Frequencies -- 1480.2697 1541.1532 1731.1485 Red. masses -- 3.4672 1.4447 8.2251 Frc consts -- 4.4762 2.0217 14.5230 IR Inten -- 0.1131 15.3296 594.4267 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.17 0.00 0.01 -0.03 0.00 0.52 0.25 0.00 2 1 0.61 0.44 0.00 0.89 0.38 0.00 -0.49 -0.20 0.00 3 6 0.25 -0.07 0.00 -0.15 0.10 0.00 -0.33 0.00 0.00 4 1 -0.17 0.21 0.00 0.07 -0.04 0.00 -0.25 0.10 0.00 5 6 -0.21 -0.23 0.00 0.04 -0.03 0.00 -0.30 -0.24 0.00 6 1 -0.13 -0.19 0.00 -0.06 -0.07 0.00 0.13 -0.01 0.00 7 6 0.07 0.02 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 8 1 -0.06 -0.03 0.00 -0.03 -0.01 0.00 -0.04 -0.03 0.00 9 1 0.15 -0.05 -0.04 -0.01 0.00 0.00 0.08 -0.04 -0.05 10 1 0.15 -0.05 0.04 -0.01 0.00 0.00 0.08 -0.04 0.05 11 6 -0.04 0.03 0.00 0.03 -0.05 0.00 0.02 -0.02 0.00 12 1 0.00 0.03 0.03 0.02 -0.03 -0.01 0.03 -0.01 0.01 13 1 0.00 0.03 -0.03 0.02 -0.03 0.01 0.03 -0.01 -0.01 14 1 -0.03 0.17 0.00 0.01 -0.07 0.00 0.01 -0.13 0.00 28 29 30 A A A Frequencies -- 2681.7769 2685.4979 2691.0936 Red. masses -- 1.0847 1.0847 1.0849 Frc consts -- 4.5963 4.6091 4.6291 IR Inten -- 36.2644 60.9761 25.5142 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.11 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.01 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.04 0.26 -0.75 0.00 9 1 0.02 0.02 0.04 -0.31 -0.31 -0.54 -0.18 -0.14 -0.35 10 1 -0.02 -0.02 0.04 0.31 0.31 -0.54 -0.18 -0.14 0.35 11 6 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.14 0.42 -0.55 0.01 0.03 -0.04 0.00 0.00 0.00 13 1 -0.14 -0.42 -0.54 -0.01 -0.03 -0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 2693.0201 2758.7927 2775.7166 Red. masses -- 1.0833 1.0559 1.0578 Frc consts -- 4.6290 4.7351 4.8018 IR Inten -- 19.1753 217.8214 30.1575 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 2 1 0.00 -0.01 0.00 0.21 -0.45 0.00 -0.04 0.08 0.00 3 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.03 -0.04 0.00 4 1 0.08 0.11 0.00 0.27 0.44 0.00 0.36 0.57 0.00 5 6 0.00 0.00 0.00 0.02 -0.04 0.00 -0.01 0.04 0.00 6 1 -0.01 0.02 0.00 -0.21 0.60 0.00 0.18 -0.51 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 8 1 0.00 0.01 0.00 0.01 -0.06 0.00 -0.02 0.10 0.00 9 1 0.00 0.00 0.01 0.06 0.06 0.12 -0.07 -0.07 -0.13 10 1 0.00 0.00 -0.01 0.06 0.06 -0.12 -0.07 -0.07 0.13 11 6 0.07 0.05 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 12 1 -0.05 -0.25 0.39 -0.02 -0.03 0.05 -0.05 -0.11 0.16 13 1 -0.05 -0.25 -0.39 -0.02 -0.03 -0.05 -0.05 -0.11 -0.16 14 1 -0.73 -0.10 0.00 0.18 0.03 0.00 0.33 0.06 0.00 34 35 36 A A A Frequencies -- 2780.9892 2782.9849 2792.2081 Red. masses -- 1.0367 1.0419 1.0694 Frc consts -- 4.7237 4.7543 4.9122 IR Inten -- 20.6956 29.6278 202.5409 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.05 0.00 2 1 0.15 -0.34 0.00 -0.07 0.13 0.00 -0.31 0.70 0.00 3 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 4 1 0.08 0.13 0.00 0.21 0.33 0.00 0.14 0.22 0.00 5 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 6 1 0.01 -0.04 0.00 0.07 -0.21 0.00 -0.16 0.46 0.00 7 6 0.03 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 8 1 -0.11 0.38 0.00 0.11 -0.36 0.00 -0.07 0.20 0.00 9 1 -0.15 -0.17 -0.31 0.13 0.15 0.27 -0.06 -0.07 -0.12 10 1 -0.15 -0.17 0.31 0.13 0.15 -0.27 -0.06 -0.07 0.12 11 6 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 12 1 0.07 0.19 -0.27 0.07 0.20 -0.29 0.01 0.04 -0.06 13 1 0.07 0.19 0.27 0.07 0.20 0.29 0.01 0.04 0.06 14 1 -0.38 -0.07 0.00 -0.37 -0.07 0.00 -0.05 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 118.30196 694.15196 789.82514 X 0.99995 -0.01013 0.00000 Y 0.01013 0.99995 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73214 0.12478 0.10966 Rotational constants (GHZ): 15.25538 2.59992 2.28499 Zero-point vibrational energy 301244.6 (Joules/Mol) 71.99920 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.25 148.73 227.69 307.92 498.21 (Kelvin) 558.06 941.60 992.02 1091.06 1383.45 1400.55 1447.54 1465.23 1479.06 1628.30 1737.26 1801.89 1802.29 1802.77 1810.15 1810.92 1910.76 1928.96 1935.75 2129.78 2217.37 2490.73 3858.47 3863.83 3871.88 3874.65 3969.28 3993.63 4001.22 4004.09 4017.36 Zero-point correction= 0.114738 (Hartree/Particle) Thermal correction to Energy= 0.121679 Thermal correction to Enthalpy= 0.122623 Thermal correction to Gibbs Free Energy= 0.083917 Sum of electronic and zero-point Energies= 0.138353 Sum of electronic and thermal Energies= 0.145294 Sum of electronic and thermal Enthalpies= 0.146239 Sum of electronic and thermal Free Energies= 0.107532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.355 22.962 81.465 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.676 Vibrational 74.577 17.000 17.089 Vibration 1 0.595 1.980 5.168 Vibration 2 0.605 1.947 3.390 Vibration 3 0.621 1.893 2.571 Vibration 4 0.644 1.820 2.009 Vibration 5 0.724 1.583 1.183 Vibration 6 0.756 1.496 1.008 Q Log10(Q) Ln(Q) Total Bot 0.251825D-38 -38.598901 -88.877255 Total V=0 0.150249D+15 14.176812 32.643317 Vib (Bot) 0.117286D-50 -50.930753 -117.272393 Vib (Bot) 1 0.494047D+01 0.693769 1.597461 Vib (Bot) 2 0.198395D+01 0.297530 0.685088 Vib (Bot) 3 0.127814D+01 0.106578 0.245406 Vib (Bot) 4 0.926538D+00 -0.033137 -0.076300 Vib (Bot) 5 0.534094D+00 -0.272382 -0.627183 Vib (Bot) 6 0.463562D+00 -0.333892 -0.768815 Vib (V=0) 0.699778D+02 1.844960 4.248178 Vib (V=0) 1 0.546571D+01 0.737647 1.698494 Vib (V=0) 2 0.254598D+01 0.405855 0.934517 Vib (V=0) 3 0.187246D+01 0.272412 0.627252 Vib (V=0) 4 0.155284D+01 0.191127 0.440086 Vib (V=0) 5 0.123161D+01 0.090474 0.208324 Vib (V=0) 6 0.118183D+01 0.072554 0.167063 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.911665D+05 4.959835 11.420442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001734 0.000005095 -0.000001248 2 1 0.000000215 0.000000160 0.000000843 3 6 0.000000778 -0.000000866 -0.000000588 4 1 0.000000966 0.000000681 -0.000000684 5 6 -0.000000566 -0.000005611 0.000000747 6 1 0.000000639 0.000000244 0.000000380 7 6 -0.000002282 0.000001751 0.000000085 8 1 0.000000560 -0.000000393 0.000000596 9 1 -0.000001301 -0.000001255 -0.000000565 10 1 -0.000001725 0.000000374 -0.000000124 11 6 -0.000000142 0.000000891 0.000002251 12 1 -0.000000040 0.000000017 -0.000000780 13 1 0.000000756 -0.000000570 -0.000000238 14 1 0.000000408 -0.000000518 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006796 RMS 0.000001382 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 --- 0.00011 0.00075 0.01196 0.01394 0.01478 Eigenvalues --- 0.01602 0.02949 0.04537 0.04619 0.04666 Eigenvalues --- 0.04739 0.10523 0.10539 0.11117 0.11288 Eigenvalues --- 0.12052 0.12263 0.12590 0.12961 0.14380 Eigenvalues --- 0.15174 0.16013 0.20534 0.25937 0.25946 Eigenvalues --- 0.26118 0.26158 0.27897 0.28015 0.28328 Eigenvalues --- 0.28522 0.29702 0.44199 0.44567 0.63856 Eigenvalues --- 0.74999 Angle between quadratic step and forces= 87.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023583 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R2 2.53499 0.00000 0.00000 0.00000 0.00000 2.53499 R3 2.52854 0.00001 0.00000 0.00001 0.00001 2.52855 R4 2.04292 0.00000 0.00000 0.00001 0.00001 2.04293 R5 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R6 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R7 2.81100 0.00000 0.00000 0.00001 0.00001 2.81100 R8 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R9 2.07982 0.00000 0.00000 0.00001 0.00001 2.07982 R10 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R11 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R12 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R13 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A1 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A2 2.03641 0.00000 0.00000 0.00000 0.00000 2.03640 A3 2.21841 0.00000 0.00000 0.00000 0.00000 2.21841 A4 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A5 2.14365 0.00000 0.00000 0.00001 0.00001 2.14365 A6 2.05130 0.00000 0.00000 -0.00001 -0.00001 2.05130 A7 2.12050 0.00000 0.00000 0.00000 0.00000 2.12049 A8 2.11646 0.00000 0.00000 -0.00001 -0.00001 2.11645 A9 2.04623 0.00000 0.00000 0.00001 0.00001 2.04625 A10 1.98876 0.00000 0.00000 -0.00001 -0.00001 1.98875 A11 1.93000 0.00000 0.00000 -0.00001 -0.00001 1.93000 A12 1.92997 0.00000 0.00000 0.00003 0.00003 1.93000 A13 1.86969 0.00000 0.00000 -0.00001 -0.00001 1.86968 A14 1.86967 0.00000 0.00000 0.00001 0.00001 1.86968 A15 1.87058 0.00000 0.00000 -0.00001 -0.00001 1.87057 A16 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A17 1.94936 0.00000 0.00000 0.00000 0.00000 1.94937 A18 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A19 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A20 1.87368 0.00000 0.00000 0.00001 0.00001 1.87368 A21 1.87370 0.00000 0.00000 -0.00001 -0.00001 1.87368 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D3 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.05075 0.00000 0.00000 0.00003 0.00003 -1.05072 D10 1.05069 0.00000 0.00000 0.00003 0.00003 1.05072 D11 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D12 2.09085 0.00000 0.00000 0.00002 0.00002 2.09087 D13 -2.09089 0.00000 0.00000 0.00003 0.00003 -2.09087 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 D16 2.10644 0.00000 0.00000 0.00060 0.00060 2.10704 D17 -2.10764 0.00000 0.00000 0.00060 0.00060 -2.10704 D18 3.14101 0.00000 0.00000 0.00058 0.00058 3.14159 D19 -1.03511 0.00000 0.00000 0.00056 0.00056 -1.03455 D20 1.03399 0.00000 0.00000 0.00056 0.00056 1.03455 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.137831D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0246 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3415 -DE/DX = 0.0 ! ! R3 R(1,5) 1.338 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(3,11) 1.4848 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0824 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4875 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1006 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1006 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1005 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1004 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.6775 -DE/DX = 0.0 ! ! A3 A(3,1,5) 127.1056 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.6471 -DE/DX = 0.0 ! ! A5 A(1,3,11) 122.8219 -DE/DX = 0.0 ! ! A6 A(4,3,11) 117.531 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.4956 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.264 -DE/DX = 0.0 ! ! A9 A(6,5,7) 117.2405 -DE/DX = 0.0 ! ! A10 A(5,7,8) 113.9473 -DE/DX = 0.0 ! ! A11 A(5,7,9) 110.581 -DE/DX = 0.0 ! ! A12 A(5,7,10) 110.5792 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.1252 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.1244 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.1766 -DE/DX = 0.0 ! ! A16 A(3,11,12) 111.6905 -DE/DX = 0.0 ! ! A17 A(3,11,13) 111.6904 -DE/DX = 0.0 ! ! A18 A(3,11,14) 111.0401 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.4794 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.3537 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.355 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0018 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 180.0022 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0024 -DE/DX = 0.0 ! ! D4 D(5,1,3,11) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.9984 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0005 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -0.0022 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -180.0001 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) -60.2037 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) 60.2002 -DE/DX = 0.0 ! ! D11 D(1,3,11,14) 179.999 -DE/DX = 0.0 ! ! D12 D(4,3,11,12) 119.7967 -DE/DX = 0.0 ! ! D13 D(4,3,11,13) -119.7994 -DE/DX = 0.0 ! ! D14 D(4,3,11,14) -0.0006 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -0.0354 -DE/DX = 0.0 ! ! D16 D(1,5,7,9) 120.6904 -DE/DX = 0.0 ! ! D17 D(1,5,7,10) -120.7588 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) 179.9666 -DE/DX = 0.0 ! ! D19 D(6,5,7,9) -59.3076 -DE/DX = 0.0 ! ! D20 D(6,5,7,10) 59.2432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H9N1|JH6215|19-Dec-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|N,-1.0823505613,0.1531816781,-0.0467912593|H,-1. 4773564628,1.0206110208,-0.4228401752|C,0.2564732963,0.0826050481,-0.0 011771903|H,0.8481942796,0.9167410847,-0.3515942231|C,-1.9538815828,-0 .7836913297,0.3444548646|H,-1.6219516794,-1.7293932902,0.7532743059|C, -3.421417138,-0.5668927353,0.2347362906|H,-3.6971144133,0.4075845407,- 0.1851249485|H,-3.8794771558,-1.3366286759,-0.4047860589|H,-3.89833097 19,-0.6402052935,1.2239203138|C,0.9826633492,-1.1048995665,0.515710204 9|H,0.7290371634,-1.3111775338,1.5664805077|H,0.747741567,-2.009782424 ,-0.064794855|H,2.0687118297,-0.9557765636,0.4643152228||Version=EM64W 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Rockne Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 19:20:04 2017.