Wall clock time and date at job start Mon Jan 13 2020 21:02:24 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.53000 * 1 3 3 C 1.53000 * 110.34702 * 2 1 4 4 O 1.44313 * 110.39245 * 122.30303 * 2 1 3 5 Xx 1.43469 * 104.66235 * 142.48502 * 4 2 1 6 5 C 1.57002 * 127.55388 * 140.38941 * 5 4 2 7 6 C 1.53044 * 109.49538 * 179.97438 * 6 5 4 8 7 C 1.53039 * 109.53678 * 181.31593 * 7 6 5 9 8 C 1.53192 * 109.31292 * 298.63944 * 8 7 6 10 9 N 1.46926 * 108.77628 * 54.63446 * 9 8 7 11 10 C 1.34776 * 120.62640 * 126.37095 * 10 9 8 12 11 O 1.21533 * 119.99720 * 187.75547 * 11 10 9 13 12 C 1.48030 * 120.00527 * 7.75755 * 11 10 9 14 13 C 1.39406 * 119.59660 * 189.63458 * 13 11 10 15 14 C 1.38341 * 119.17730 * 179.76408 * 14 13 11 16 15 C 1.39688 * 118.39200 * 0.49559 * 15 14 13 17 16 C 1.48360 * 120.43886 * 179.78201 * 16 15 14 18 17 N 1.32905 * 126.66828 * 179.71585 * 17 16 15 19 18 N 1.28926 * 107.54307 * 179.97438 * 18 17 16 20 19 N 1.28734 * 109.12544 * 0.02562 * 19 18 17 21 20 N 1.28926 * 109.12093 * 359.97438 * 20 19 18 22 21 C 1.39705 * 119.12184 * 359.49974 * 16 15 14 23 22 N 1.31316 * 120.73924 * 0.25898 * 22 16 15 24 23 C 1.46924 * 118.73910 * 306.63889 * 10 9 8 25 24 O 1.43466 * 104.88707 * 320.64997 * 5 4 2 26 25 C 1.43951 * 104.84937 * 39.29648 * 25 5 4 27 26 C 1.53000 * 110.53255 * 217.70201 * 26 25 5 28 27 C 1.53003 * 110.31265 * 95.38861 * 26 25 5 29 28 H 1.08997 * 109.47255 * 299.15273 * 1 2 3 30 29 H 1.09002 * 109.47092 * 59.15444 * 1 2 3 31 30 H 1.09008 * 109.47118 * 179.14923 * 1 2 3 32 31 H 1.09004 * 109.47304 * 180.84354 * 3 2 1 33 32 H 1.08995 * 109.47615 * 300.84539 * 3 2 1 34 33 H 1.09004 * 109.46968 * 60.85051 * 3 2 1 35 34 H 1.09004 * 109.49806 * 59.93628 * 6 5 4 36 35 H 1.09003 * 109.45785 * 61.29658 * 7 6 5 37 36 H 1.08998 * 109.46159 * 301.33590 * 7 6 5 38 37 H 1.08994 * 109.49644 * 178.68556 * 8 7 6 39 38 H 1.09004 * 109.52492 * 58.60360 * 8 7 6 40 39 H 1.09001 * 109.58502 * 294.84491 * 9 8 7 41 40 H 1.09007 * 109.70247 * 174.49279 * 9 8 7 42 41 H 1.08002 * 120.40870 * 0.02562 * 14 13 11 43 42 H 1.08004 * 120.80457 * 180.24998 * 15 14 13 44 43 H 1.08000 * 119.63180 * 180.22893 * 22 16 15 45 44 H 1.08994 * 109.58574 * 173.14592 * 24 10 9 46 45 H 1.08998 * 109.58956 * 293.57342 * 24 10 9 47 46 H 1.09003 * 109.47391 * 175.40305 * 27 26 25 48 47 H 1.08999 * 109.47588 * 295.40915 * 27 26 25 49 48 H 1.09002 * 109.46679 * 55.40605 * 27 26 25 50 49 H 1.08999 * 109.47303 * 304.71986 * 28 26 25 51 50 H 1.09000 * 109.47405 * 64.72504 * 28 26 25 52 51 H 1.09004 * 109.47133 * 184.72375 * 28 26 25 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0620 1.4345 0.0000 4 8 2.0329 -0.7229 1.1433 5 6 4.5598 -1.6289 1.3942 6 6 5.5074 -2.4245 0.4934 7 6 6.8300 -2.6626 1.2256 8 6 7.4832 -1.3138 1.5432 9 7 6.5228 -0.4864 2.2860 10 6 6.8604 0.0619 3.4700 11 8 6.0180 0.6247 4.1412 12 6 8.2573 -0.0214 3.9529 13 6 8.5588 0.3651 5.2579 14 6 9.8662 0.2791 5.7017 15 6 10.8398 -0.1851 4.8141 16 6 12.2568 -0.2909 5.2408 17 7 13.2775 -0.7187 4.5048 18 7 14.3369 -0.6580 5.2371 19 7 14.0197 -0.2101 6.4015 20 7 12.7522 0.0237 6.4332 21 6 10.4606 -0.5539 3.5211 22 7 9.2080 -0.4631 3.1373 23 6 5.1854 -0.2730 1.7163 24 8 2.8275 -1.8609 -0.6588 25 6 2.0674 -0.7750 -1.2203 26 6 0.9090 -1.3108 -2.0640 27 6 2.9710 0.1237 -2.0670 28 1 -0.3633 0.5006 0.8974 29 1 -0.3633 0.5269 -0.8823 30 1 -0.3634 -1.0276 -0.0153 31 1 3.1518 1.4179 -0.0151 32 1 1.6944 1.9585 -0.8822 33 1 1.7190 1.9492 0.8976 34 1 4.3909 -2.1790 2.3200 35 1 5.6950 -1.8632 -0.4219 36 1 5.0524 -3.3832 0.2446 37 1 7.4957 -3.2492 0.5927 38 1 6.6407 -3.2025 2.1535 39 1 7.7562 -0.8124 0.6147 40 1 8.3754 -1.4712 2.1494 41 1 7.7805 0.7231 5.9156 42 1 10.1285 0.5676 6.7089 43 1 11.2060 -0.9174 2.8292 44 1 4.5609 0.2540 2.4376 45 1 5.2671 0.3150 0.8022 46 1 0.2982 -0.4782 -2.4131 47 1 1.3051 -1.8553 -2.9212 48 1 0.2983 -1.9808 -1.4588 49 1 3.8126 0.4642 -1.4639 50 1 3.3420 -0.4382 -2.9242 51 1 2.4020 0.9854 -2.4161 There are 72 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 72 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019974264.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:02:24 Heat of formation + Delta-G solvation = 164.578644 kcal Electronic energy + Delta-G solvation = -36307.876581 eV Core-core repulsion = 31479.311656 eV Total energy + Delta-G solvation = -4828.564926 eV No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 372.205 amu Computer time = 5.87 seconds Orbital eigenvalues (eV) -41.49734 -41.09800 -39.42762 -38.38239 -37.84397 -33.85401 -33.03491 -32.89928 -31.94018 -31.39096 -30.99617 -30.80582 -29.18139 -29.02392 -28.76898 -26.43981 -25.69555 -24.32914 -23.81977 -23.26239 -22.20355 -21.57805 -20.77471 -20.40691 -19.98217 -17.77570 -17.72096 -17.03705 -16.14919 -15.91538 -15.82743 -15.65854 -15.45872 -15.22122 -15.06582 -14.58769 -14.57278 -14.49588 -14.15070 -13.83409 -13.75212 -13.47596 -13.37738 -13.14969 -13.05585 -12.85236 -12.70627 -12.54796 -12.43253 -12.21108 -12.12964 -12.04717 -11.73541 -11.60355 -11.53307 -11.47062 -11.35571 -11.06700 -10.95606 -10.69498 -10.54357 -10.08277 -9.51590 -9.47566 -9.30971 -9.18186 -9.04263 -8.82366 -8.80242 -8.78326 -8.19983 -7.72095 -4.59822 -1.45311 0.53225 1.26608 2.35433 2.41472 3.56194 3.67334 3.70136 3.84583 4.01463 4.13422 4.32240 4.33950 4.41051 4.56044 4.58938 4.67755 4.76503 4.77859 4.87806 4.94155 5.01519 5.02383 5.07157 5.09532 5.12534 5.19361 5.22679 5.30015 5.32839 5.35368 5.37314 5.42538 5.54760 5.55862 5.58652 5.60567 5.69440 5.78775 5.79270 5.81759 5.90927 5.97392 5.98626 6.14850 6.18305 6.27526 6.39029 6.70242 6.74501 6.81013 7.00652 7.35736 7.42797 7.50836 7.54833 7.81217 8.09884 10.87878 Molecular weight = 372.20amu Principal moments of inertia in cm(-1) A = 0.022789 B = 0.001872 C = 0.001796 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1228.386835 B =14953.569646 C =15590.165088 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C 0.147 3.853 3 C -0.154 4.154 4 O -0.539 6.539 5 C 0.292 3.708 6 C -0.159 4.159 7 C -0.118 4.118 8 C 0.051 3.949 9 N -0.587 5.587 10 C 0.587 3.413 11 O -0.519 6.519 12 C 0.041 3.959 13 C -0.095 4.095 14 C -0.071 4.071 15 C 0.040 3.960 16 C 0.067 3.933 17 N -0.359 5.359 18 N -0.181 5.181 19 N -0.181 5.181 20 N -0.359 5.359 21 C 0.109 3.891 22 N -0.451 5.451 23 C 0.069 3.931 24 O -0.546 6.546 25 C 0.150 3.850 26 C -0.144 4.144 27 C -0.153 4.153 28 H 0.062 0.938 29 H 0.058 0.942 30 H 0.065 0.935 31 H 0.059 0.941 32 H 0.058 0.942 33 H 0.063 0.937 34 H 0.133 0.867 35 H 0.102 0.898 36 H 0.105 0.895 37 H 0.113 0.887 38 H 0.078 0.922 39 H 0.080 0.920 40 H 0.174 0.826 41 H 0.148 0.852 42 H 0.151 0.849 43 H 0.175 0.825 44 H 0.125 0.875 45 H 0.097 0.903 46 H 0.057 0.943 47 H 0.061 0.939 48 H 0.064 0.936 49 H 0.059 0.941 50 H 0.061 0.939 51 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.515 -1.134 -13.937 24.828 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.201 4.201 2 C 0.087 3.913 3 C -0.211 4.211 4 O -0.476 6.476 5 C 0.266 3.734 6 C -0.196 4.196 7 C -0.157 4.157 8 C -0.070 4.070 9 N -0.323 5.323 10 C 0.376 3.624 11 O -0.393 6.393 12 C -0.096 4.096 13 C -0.116 4.116 14 C -0.098 4.098 15 C 0.034 3.966 16 C -0.210 4.210 17 N -0.226 5.226 18 N -0.171 5.171 19 N -0.172 5.172 20 N -0.226 5.226 21 C -0.053 4.053 22 N -0.162 5.162 23 C -0.052 4.052 24 O -0.482 6.482 25 C 0.090 3.910 26 C -0.201 4.201 27 C -0.210 4.210 28 H 0.081 0.919 29 H 0.076 0.924 30 H 0.084 0.916 31 H 0.078 0.922 32 H 0.077 0.923 33 H 0.082 0.918 34 H 0.150 0.850 35 H 0.121 0.879 36 H 0.124 0.876 37 H 0.131 0.869 38 H 0.097 0.903 39 H 0.098 0.902 40 H 0.189 0.811 41 H 0.166 0.834 42 H 0.169 0.831 43 H 0.192 0.808 44 H 0.143 0.857 45 H 0.115 0.885 46 H 0.076 0.924 47 H 0.080 0.920 48 H 0.083 0.917 49 H 0.078 0.922 50 H 0.080 0.920 51 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges -19.770 -1.520 -13.630 24.061 hybrid contribution -1.246 0.518 -0.012 1.350 sum -21.016 -1.001 -13.642 25.075 Atomic orbital electron populations 1.22404 0.93826 1.02550 1.01352 1.23107 0.91424 0.88846 0.87936 1.22517 1.01792 0.95172 1.01606 1.95018 1.70992 1.58607 1.22967 1.32708 0.57272 0.96411 0.86980 1.22690 0.92371 1.03302 1.01218 1.22517 0.91904 0.99494 1.01739 1.23583 0.94605 0.88644 1.00154 1.48317 1.10031 1.52252 1.21679 1.18095 0.87147 0.77761 0.79362 1.90822 1.50103 1.43387 1.55009 1.20522 0.92259 1.04230 0.92591 1.21901 0.97368 0.97214 0.95139 1.21728 0.91006 0.96095 1.01001 1.18847 0.90231 0.93731 0.93765 1.23520 0.94024 1.11384 0.92026 1.74904 0.96302 1.21369 1.29981 1.78001 1.21028 1.18927 0.99183 1.78012 1.05409 1.17327 1.16449 1.74922 1.04309 1.22070 1.21249 1.22972 0.91696 0.96264 0.94349 1.67037 1.01310 1.13415 1.34444 1.22107 0.84474 0.95889 1.02728 1.94952 1.70511 1.39700 1.43081 1.22986 0.92103 0.90600 0.85317 1.22410 0.98047 1.00848 0.98838 1.22518 0.99770 0.99552 0.99162 0.91881 0.92355 0.91642 0.92155 0.92315 0.91781 0.84952 0.87943 0.87637 0.86937 0.90292 0.90152 0.81051 0.83437 0.83083 0.80805 0.85707 0.88514 0.92356 0.92007 0.91676 0.92230 0.91990 0.92321 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 43. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.14 -1.60 7.78 37.16 0.29 -1.31 16 2 C 0.15 1.91 1.57 -89.98 -0.14 1.77 16 3 C -0.15 -1.62 7.79 37.16 0.29 -1.33 16 4 O -0.54 -8.99 14.24 -59.50 -0.85 -9.84 16 5 C 0.29 2.52 6.60 -26.83 -0.18 2.34 16 6 C -0.16 -1.00 5.19 -26.69 -0.14 -1.13 16 7 C -0.12 -0.61 6.08 -26.61 -0.16 -0.77 16 8 C 0.05 0.38 5.88 -3.71 -0.02 0.36 16 9 N -0.59 -5.58 2.98 -174.08 -0.52 -6.09 16 10 C 0.59 7.39 7.65 -12.25 -0.09 7.30 16 11 O -0.52 -7.78 15.78 5.34 0.08 -7.70 16 12 C 0.04 0.54 6.58 -82.99 -0.55 0.00 16 13 C -0.10 -1.32 9.61 -39.11 -0.38 -1.69 16 14 C -0.07 -1.14 9.82 -39.00 -0.38 -1.52 16 15 C 0.04 0.75 5.90 -104.64 -0.62 0.13 16 16 C 0.07 1.64 7.94 -156.39 -1.24 0.40 16 17 N -0.36 -9.46 12.17 32.13 0.39 -9.07 16 18 N -0.18 -5.14 13.45 60.35 0.81 -4.33 16 19 N -0.18 -5.19 13.45 60.35 0.81 -4.38 16 20 N -0.36 -9.63 12.22 32.13 0.39 -9.24 16 21 C 0.11 1.69 10.87 -17.22 -0.19 1.50 16 22 N -0.45 -5.90 6.10 -9.55 -0.06 -5.95 16 23 C 0.07 0.62 6.42 -3.93 -0.03 0.59 16 24 O -0.55 -8.50 13.65 -59.50 -0.81 -9.32 16 25 C 0.15 1.89 1.56 -89.97 -0.14 1.75 16 26 C -0.14 -1.54 7.78 37.16 0.29 -1.25 16 27 C -0.15 -1.51 7.78 37.16 0.29 -1.23 16 28 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 29 H 0.06 0.50 7.00 -51.93 -0.36 0.13 16 30 H 0.06 0.77 6.61 -51.92 -0.34 0.43 16 31 H 0.06 0.62 6.62 -51.93 -0.34 0.28 16 32 H 0.06 0.49 7.01 -51.93 -0.36 0.13 16 33 H 0.06 0.69 8.14 -51.93 -0.42 0.26 16 34 H 0.13 0.98 8.14 -51.93 -0.42 0.56 16 35 H 0.10 0.66 8.14 -51.93 -0.42 0.23 16 36 H 0.11 0.69 8.14 -51.93 -0.42 0.27 16 37 H 0.11 0.39 8.14 -51.93 -0.42 -0.03 16 38 H 0.08 0.40 8.14 -51.93 -0.42 -0.02 16 39 H 0.08 0.54 8.14 -51.93 -0.42 0.11 16 40 H 0.17 1.58 4.01 -85.00 -0.34 1.24 16 41 H 0.15 1.81 7.66 -52.49 -0.40 1.40 16 42 H 0.15 2.42 7.95 -52.48 -0.42 2.00 16 43 H 0.17 2.60 7.89 -52.49 -0.41 2.19 16 44 H 0.12 1.36 7.00 -51.93 -0.36 1.00 16 45 H 0.10 0.78 8.14 -51.93 -0.42 0.36 16 46 H 0.06 0.49 6.90 -51.93 -0.36 0.13 16 47 H 0.06 0.63 8.14 -51.93 -0.42 0.20 16 48 H 0.06 0.76 6.72 -51.93 -0.35 0.41 16 49 H 0.06 0.58 6.73 -51.93 -0.35 0.23 16 50 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 51 H 0.06 0.47 6.91 -51.93 -0.36 0.12 16 LS Contribution 405.41 15.07 6.11 6.11 Total: -1.00 -35.71 405.41 -6.15 -41.85 By element: Atomic # 1 Polarization: 21.47 SS G_CDS: -9.42 Total: 12.05 kcal Atomic # 6 Polarization: 9.00 SS G_CDS: -3.09 Total: 5.91 kcal Atomic # 7 Polarization: -40.90 SS G_CDS: 1.83 Total: -39.07 kcal Atomic # 8 Polarization: -25.28 SS G_CDS: -1.58 Total: -26.85 kcal Total LS contribution 6.11 Total: 6.11 kcal Total: -35.71 -6.15 -41.85 kcal The number of atoms in the molecule is 51 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300019974264.mol2 52 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 206.432 kcal (2) G-P(sol) polarization free energy of solvation -35.705 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 170.727 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.148 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.853 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.579 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.88 seconds