******************************************************************************* ** Site#: 24072 For non-commercial use only Version 18.184L 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 18.184L, James J. P. Stewart, ** ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 288** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM6 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Tue Sep 18 08:52:36 2018 * * PM6 - The PM6 Hamiltonian to be used * 1SCF - DO 1 SCF AND THEN STOP * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * RELSCF - DEFAULT SCF CRITERION MULTIPLIED BY 0.1000 * (DEFAULT SCF CRITERION = 0.00010) * GRADIENTS - ALL GRADIENTS TO BE PRINTED ******************************************************************************* PM6 GRADIENTS RELSCF=0.1 1scf ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -1.93210000 * -0.53840000 * -0.21160000 * 2 C 1.28740000 * -1.10150000 * 0.17890000 * 3 C -1.38270000 * 0.62340000 * 0.16880000 * 4 C 1.12470000 * 0.36560000 * -0.09130000 * 5 C -0.01140000 * 1.08520000 * -0.07800000 * 6 H 0.42120000 * -1.51910000 * 0.69830000 * 7 H -2.96500000 * -0.77380000 * 0.02660000 * 8 H 2.18190000 * -1.28330000 * 0.78550000 * 9 H -1.38690000 * -1.27440000 * -0.79310000 * 10 H 1.42170000 * -1.66930000 * -0.75190000 * 11 H -2.01890000 * 1.33830000 * 0.69260000 * 12 H 2.04700000 * 0.90850000 * -0.29590000 * 13 H 0.08430000 * 2.16020000 * -0.23040000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C -1.9321 -0.5384 -0.2116 2 C 1.2874 -1.1015 0.1789 3 C -1.3827 0.6234 0.1688 4 C 1.1247 0.3656 -0.0913 5 C -0.0114 1.0852 -0.0780 6 H 0.4212 -1.5191 0.6983 7 H -2.9650 -0.7738 0.0266 8 H 2.1819 -1.2833 0.7855 9 H -1.3869 -1.2744 -0.7931 10 H 1.4217 -1.6693 -0.7519 11 H -2.0189 1.3383 0.6926 12 H 2.0470 0.9085 -0.2959 13 H 0.0843 2.1602 -0.2304 General Reference for PM6: "Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007) URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf Empirical Formula: C5 H8 = 13 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 14 SCF CRITERION = 0.1000E-04 ------------------------------------------------------------------------------- PM6 GRADIENTS RELSCF=0.1 1scf 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED SCF FIELD WAS ACHIEVED PM6 CALCULATION MOPAC2016 (Version: 18.184L) Tue Sep 18 08:52:36 2018 No. of days remaining = 288 FINAL HEAT OF FORMATION = 21.36885 KCAL/MOL = 89.40729 KJ/MOL TOTAL ENERGY = -720.18428 EV ELECTRONIC ENERGY = -2797.78369 EV POINT GROUP: C1 CORE-CORE REPULSION = 2077.59942 EV COSMO AREA = 123.79 SQUARE ANGSTROMS COSMO VOLUME = 111.39 CUBIC ANGSTROMS GRADIENT NORM = 28.32013 = 7.85459 PER ATOM IONIZATION POTENTIAL = 9.272848 EV HOMO LUMO ENERGIES (EV) = -9.273 0.566 NO. OF FILLED LEVELS = 14 MOLECULAR WEIGHT = 68.1182 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 12 H 7 5.29663 H 11 H 10 4.15518 H 13 H 8 2.24620 SCF CALCULATIONS = 1 WALL-CLOCK TIME = 0.410 SECONDS COMPUTATION TIME = 1.029 SECONDS LARGEST ATOMIC GRADIENTS Atom Label Cartesian Gradients Cartesian Coordinates |Gradient| X Y Z X Y Z 2 C -0.383 -13.937 5.194 1.28740 -1.10150 0.17890 14.878 5 C -0.154 10.832 -2.607 -0.01140 1.08520 -0.07800 11.142 1 C -7.755 -7.233 0.934 -1.93210 -0.53840 -0.21160 10.646 4 C 7.339 5.088 -1.986 1.12470 0.36560 -0.09130 9.149 12 H -5.705 3.287 0.159 2.04700 0.90850 -0.29590 6.586 3 C 0.973 5.663 3.106 -1.38270 0.62340 0.16880 6.532 11 H -1.928 -4.859 -3.774 -2.01890 1.33830 0.69260 6.448 7 H -4.541 3.031 3.261 -2.96500 -0.77380 0.02660 6.359 13 H 4.313 -3.980 2.157 0.08430 2.16020 -0.23040 6.252 9 H 4.653 0.384 -3.131 -1.38690 -1.27440 -0.79310 5.622 FINAL POINT AND DERIVATIVES PARAMETER ATOM TYPE VALUE GRADIENT 1 1 C CARTESIAN X -1.932100 -7.755143 KCAL/ANGSTROM 2 1 C CARTESIAN Y -0.538400 -7.232969 KCAL/ANGSTROM 3 1 C CARTESIAN Z -0.211600 0.934449 KCAL/ANGSTROM 4 2 C CARTESIAN X 1.287400 -0.382753 KCAL/ANGSTROM 5 2 C CARTESIAN Y -1.101500 -13.936923 KCAL/ANGSTROM 6 2 C CARTESIAN Z 0.178900 5.194483 KCAL/ANGSTROM 7 3 C CARTESIAN X -1.382700 0.973448 KCAL/ANGSTROM 8 3 C CARTESIAN Y 0.623400 5.663053 KCAL/ANGSTROM 9 3 C CARTESIAN Z 0.168800 3.105717 KCAL/ANGSTROM 10 4 C CARTESIAN X 1.124700 7.339468 KCAL/ANGSTROM 11 4 C CARTESIAN Y 0.365600 5.088223 KCAL/ANGSTROM 12 4 C CARTESIAN Z -0.091300 -1.986048 KCAL/ANGSTROM 13 5 C CARTESIAN X -0.011400 -0.153788 KCAL/ANGSTROM 14 5 C CARTESIAN Y 1.085200 10.831804 KCAL/ANGSTROM 15 5 C CARTESIAN Z -0.078000 -2.607438 KCAL/ANGSTROM 16 6 H CARTESIAN X 0.421200 1.970420 KCAL/ANGSTROM 17 6 H CARTESIAN Y -1.519100 1.844741 KCAL/ANGSTROM 18 6 H CARTESIAN Z 0.698300 -2.145070 KCAL/ANGSTROM 19 7 H CARTESIAN X -2.965000 -4.540520 KCAL/ANGSTROM 20 7 H CARTESIAN Y -0.773800 3.030810 KCAL/ANGSTROM 21 7 H CARTESIAN Z 0.026600 3.260936 KCAL/ANGSTROM 22 8 H CARTESIAN X 2.181900 -0.053611 KCAL/ANGSTROM 23 8 H CARTESIAN Y -1.283300 0.881834 KCAL/ANGSTROM 24 8 H CARTESIAN Z 0.785500 -2.127563 KCAL/ANGSTROM 25 9 H CARTESIAN X -1.386900 4.653361 KCAL/ANGSTROM 26 9 H CARTESIAN Y -1.274400 0.384471 KCAL/ANGSTROM 27 9 H CARTESIAN Z -0.793100 -3.130665 KCAL/ANGSTROM 28 10 H CARTESIAN X 1.421700 1.269805 KCAL/ANGSTROM 29 10 H CARTESIAN Y -1.669300 -1.002714 KCAL/ANGSTROM 30 10 H CARTESIAN Z -0.751900 0.959744 KCAL/ANGSTROM 31 11 H CARTESIAN X -2.018900 -1.928139 KCAL/ANGSTROM 32 11 H CARTESIAN Y 1.338300 -4.859198 KCAL/ANGSTROM 33 11 H CARTESIAN Z 0.692600 -3.774490 KCAL/ANGSTROM 34 12 H CARTESIAN X 2.047000 -5.705129 KCAL/ANGSTROM 35 12 H CARTESIAN Y 0.908500 3.286906 KCAL/ANGSTROM 36 12 H CARTESIAN Z -0.295900 0.159222 KCAL/ANGSTROM 37 13 H CARTESIAN X 0.084300 4.312581 KCAL/ANGSTROM 38 13 H CARTESIAN Y 2.160200 -3.980039 KCAL/ANGSTROM 39 13 H CARTESIAN Z -0.230400 2.156721 KCAL/ANGSTROM ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C -1.93210000 * -0.53840000 * -0.21160000 * 2 C 1.28740000 * -1.10150000 * 0.17890000 * 3 C -1.38270000 * 0.62340000 * 0.16880000 * 4 C 1.12470000 * 0.36560000 * -0.09130000 * 5 C -0.01140000 * 1.08520000 * -0.07800000 * 6 H 0.42120000 * -1.51910000 * 0.69830000 * 7 H -2.96500000 * -0.77380000 * 0.02660000 * 8 H 2.18190000 * -1.28330000 * 0.78550000 * 9 H -1.38690000 * -1.27440000 * -0.79310000 * 10 H 1.42170000 * -1.66930000 * -0.75190000 * 11 H -2.01890000 * 1.33830000 * 0.69260000 * 12 H 2.04700000 * 0.90850000 * -0.29590000 * 13 H 0.08430000 * 2.16020000 * -0.23040000 * CARTESIAN COORDINATES 1 C -1.932100000 -0.538400000 -0.211600000 2 C 1.287400000 -1.101500000 0.178900000 3 C -1.382700000 0.623400000 0.168800000 4 C 1.124700000 0.365600000 -0.091300000 5 C -0.011400000 1.085200000 -0.078000000 6 H 0.421200000 -1.519100000 0.698300000 7 H -2.965000000 -0.773800000 0.026600000 8 H 2.181900000 -1.283300000 0.785500000 9 H -1.386900000 -1.274400000 -0.793100000 10 H 1.421700000 -1.669300000 -0.751900000 11 H -2.018900000 1.338300000 0.692600000 12 H 2.047000000 0.908500000 -0.295900000 13 H 0.084300000 2.160200000 -0.230400000 Empirical Formula: C5 H8 = 13 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -28.21327 -26.30575 -24.39504 -20.88351 -17.97459 -16.63190 -14.94192 -14.31236 -14.12938 -13.07579 -12.51353 -11.63220 -11.03902 -9.27285 0.56573 1.95839 4.27575 4.66993 5.44332 5.57661 5.71289 5.95885 6.06274 6.14527 6.30286 6.53896 6.62362 6.82412 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.358067 4.3581 1.12383 3.23423 2 C -0.473998 4.4740 1.07925 3.39475 3 C -0.071434 4.0714 1.10151 2.96993 4 C -0.061812 4.0618 1.10874 2.95307 5 C -0.228744 4.2287 1.10675 3.12200 6 H 0.167183 0.8328 0.83282 7 H 0.149314 0.8507 0.85069 8 H 0.155713 0.8443 0.84429 9 H 0.155506 0.8445 0.84449 10 H 0.161717 0.8383 0.83828 11 H 0.130535 0.8695 0.86947 12 H 0.127211 0.8728 0.87279 13 H 0.146877 0.8531 0.85312 DIPOLE X Y Z TOTAL POINT-CHG. 0.501 -0.146 0.093 0.531 HYBRID 0.015 -0.073 -0.010 0.075 SUM 0.516 -0.219 0.083 0.567 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.12383 1.11096 1.05385 1.06942 2 C 1.07925 1.17725 1.04718 1.17032 3 C 1.10151 0.98133 1.00448 0.98412 4 C 1.10874 1.02980 0.96708 0.95619 5 C 1.10675 0.98367 1.07432 1.06400 6 H 0.83282 7 H 0.85069 8 H 0.84429 9 H 0.84449 10 H 0.83828 11 H 0.86947 12 H 0.87279 13 H 0.85312 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.46 SECONDS == MOPAC DONE ==