Wall clock time and date at job start Mon Jan 13 2020 22:32:22 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 N 1.46509 * 1 3 3 N 1.28449 * 125.04737 * 2 1 4 4 C 1.32090 * 110.46936 * 179.97438 * 3 2 1 5 5 C 1.47422 * 126.29279 * 180.02562 * 4 3 2 6 6 O 1.22304 * 119.99943 * 359.97438 * 5 4 3 7 7 O 1.22304 * 119.99849 * 179.97438 * 5 4 3 8 8 C 1.41046 * 107.41858 * 359.74925 * 4 3 2 9 9 C 1.36783 * 125.04699 * 179.97438 * 2 1 3 10 10 C 1.47219 * 126.62932 * 0.02562 * 9 2 1 11 11 O 1.21622 * 119.99796 * 318.30003 * 10 9 2 12 12 N 1.34780 * 119.99725 * 138.30523 * 10 9 2 13 13 C 1.46890 * 120.46905 * 174.56024 * 12 10 9 14 14 C 1.53323 * 108.76304 * 124.49764 * 13 12 10 15 15 C 1.52759 * 109.10212 * 52.53451 * 14 13 12 16 16 C 1.53409 * 113.48010 * 73.23837 * 15 14 13 17 17 C 1.53839 * 86.97403 * 89.37380 * 16 15 14 18 18 C 1.52995 * 113.60348 * 139.72227 * 17 16 15 19 Xx 1.57005 * 109.47142 * 174.99779 * 18 17 16 20 19 O 1.42003 * 120.00271 * 239.99614 * 19 18 17 21 20 O 1.42003 * 119.99822 * 60.00164 * 19 18 17 22 21 C 1.53397 * 113.52494 * 171.07558 * 15 14 13 23 22 C 1.52763 * 113.00236 * 302.21757 * 15 14 13 24 23 C 1.46881 * 120.47526 * 354.53638 * 12 10 9 25 24 H 1.09000 * 109.46632 * 264.78820 * 1 2 3 26 25 H 1.09005 * 109.47111 * 24.78256 * 1 2 3 27 26 H 1.08994 * 109.47450 * 144.78898 * 1 2 3 28 27 H 1.07995 * 127.26775 * 180.26745 * 8 4 3 29 28 H 1.08999 * 109.59130 * 4.71267 * 13 12 10 30 29 H 1.08995 * 109.58707 * 244.27582 * 13 12 10 31 30 H 1.09004 * 109.52881 * 292.65059 * 14 13 12 32 31 H 1.08999 * 109.53205 * 172.42397 * 14 13 12 33 32 H 1.09002 * 113.62989 * 334.84946 * 16 15 14 34 33 H 1.09000 * 113.63176 * 203.89734 * 16 15 14 35 34 H 1.09006 * 113.60305 * 270.50979 * 17 16 15 36 35 H 1.09001 * 109.47347 * 55.00261 * 18 17 16 37 36 H 1.09000 * 109.47567 * 294.99907 * 18 17 16 38 37 H 0.96696 * 113.99909 * 179.97438 * 20 19 18 39 38 H 0.96703 * 113.99521 * 359.97438 * 21 19 18 40 39 H 1.09003 * 113.62594 * 156.14822 * 22 15 14 41 40 H 1.08997 * 113.63158 * 25.18874 * 22 15 14 42 41 H 1.09004 * 109.52759 * 177.66715 * 23 15 14 43 42 H 1.09004 * 109.53305 * 297.88923 * 23 15 14 44 43 H 1.09000 * 109.58522 * 355.29247 * 24 12 10 45 44 H 1.08998 * 109.58322 * 115.71690 * 24 12 10 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 7 1.4651 0.0000 0.0000 3 7 2.2027 1.0516 0.0000 4 6 3.4811 0.7191 0.0006 5 6 4.6247 1.6495 0.0013 6 8 4.4306 2.8570 0.0009 7 8 5.7675 1.2137 0.0022 8 6 3.5510 -0.6896 0.0068 9 6 2.2506 -1.1198 0.0005 10 6 1.7877 -2.5174 0.0006 11 8 0.8498 -2.8472 0.7010 12 7 2.4036 -3.4312 -0.7754 13 6 2.0297 -4.8495 -0.6956 14 6 1.6403 -5.3364 -2.0963 15 6 2.7619 -4.9926 -3.0748 16 6 4.0061 -5.8754 -2.9130 17 6 3.3552 -6.8367 -3.9224 18 6 4.3432 -7.4287 -4.9294 19 8 4.0477 -9.8360 -5.8397 20 8 2.4985 -8.0934 -6.6224 21 6 2.5792 -5.6226 -4.4615 22 6 3.0773 -3.4986 -3.1203 23 6 3.4577 -3.0231 -1.7133 24 1 -0.3632 -0.0934 1.0234 25 1 -0.3633 0.9331 -0.4308 26 1 -0.3634 -0.8396 -0.5925 27 1 4.4418 -1.3001 0.0129 28 1 1.1828 -4.9667 -0.0195 29 1 2.8759 -5.4304 -0.3290 30 1 0.7195 -4.8447 -2.4102 31 1 1.4905 -6.4159 -2.0783 32 1 4.1149 -6.2983 -1.9143 33 1 4.9218 -5.4113 -3.2796 34 1 2.7200 -7.5916 -3.4589 35 1 5.1610 -7.9121 -4.3950 36 1 4.7409 -6.6328 -5.5592 37 1 3.5324 -10.4123 -6.4206 38 1 2.2724 -7.1562 -6.5466 39 1 3.1004 -5.0886 -5.2560 40 1 1.5405 -5.8423 -4.7081 41 1 3.9095 -3.3225 -3.8020 42 1 2.2001 -2.9513 -3.4653 43 1 3.5516 -1.9371 -1.7074 44 1 4.4045 -3.4754 -1.4182 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850815.mol2 45 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 22:32:22 Heat of formation + Delta-G solvation = 26.673051 kcal Electronic energy + Delta-G solvation = -30160.914286 eV Core-core repulsion = 25736.573952 eV Total energy + Delta-G solvation = -4424.340334 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.171 amu Computer time = 2.32 seconds Orbital eigenvalues (eV) -41.99916 -41.35711 -39.29869 -36.79673 -36.39810 -32.92235 -32.40646 -32.29193 -31.97297 -31.83606 -31.65443 -30.13355 -28.23501 -26.79622 -26.72966 -24.47081 -24.13542 -22.17832 -21.90659 -21.06288 -20.01088 -18.81907 -17.71284 -16.95310 -16.48354 -16.37832 -15.86811 -15.49298 -15.41258 -15.09177 -15.02609 -14.63040 -14.36432 -14.31443 -13.97538 -13.75488 -13.72090 -13.42573 -13.25172 -13.13921 -13.07463 -12.72718 -12.67996 -12.51821 -12.25532 -12.12420 -12.03876 -11.91650 -11.65701 -11.03630 -10.96338 -10.72924 -10.37431 -10.20401 -10.06843 -9.94133 -8.96209 -8.91735 -8.52414 -8.25462 -7.75745 -7.61121 -7.51651 -5.56887 -1.59467 1.72087 2.47686 2.95811 3.18228 3.22781 3.28606 3.37212 3.51006 3.73343 3.82062 4.04684 4.16873 4.35000 4.47212 4.64052 4.72754 4.82380 4.85375 4.86758 4.89039 4.96094 5.11857 5.14167 5.24326 5.30304 5.33602 5.44788 5.47705 5.55505 5.57240 5.61008 5.67798 5.71919 5.82373 5.86196 6.01595 6.24737 6.33278 6.40663 7.08886 7.15365 7.24569 7.34105 7.56521 7.98477 8.70752 10.33986 10.84249 Molecular weight = 323.17amu Principal moments of inertia in cm(-1) A = 0.018260 B = 0.003072 C = 0.002820 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1533.008387 B = 9112.230474 C = 9926.007825 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.097 3.903 2 N -0.278 5.278 3 N -0.238 5.238 4 C -0.013 4.013 5 C 0.561 3.439 6 O -0.671 6.671 7 O -0.680 6.680 8 C -0.151 4.151 9 C -0.069 4.069 10 C 0.603 3.397 11 O -0.542 6.542 12 N -0.600 5.600 13 C 0.114 3.886 14 C -0.112 4.112 15 C -0.074 4.074 16 C -0.103 4.103 17 C -0.170 4.170 18 C 0.313 3.687 19 O -0.642 6.642 20 O -0.704 6.704 21 C -0.129 4.129 22 C -0.118 4.118 23 C 0.093 3.907 24 H 0.081 0.919 25 H 0.094 0.906 26 H 0.083 0.917 27 H 0.159 0.841 28 H 0.097 0.903 29 H 0.070 0.930 30 H 0.077 0.923 31 H 0.080 0.920 32 H 0.095 0.905 33 H 0.100 0.900 34 H 0.135 0.865 35 H 0.138 0.862 36 H 0.130 0.870 37 H 0.344 0.656 38 H 0.305 0.695 39 H 0.097 0.903 40 H 0.088 0.912 41 H 0.083 0.917 42 H 0.074 0.926 43 H 0.108 0.892 44 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.651 -18.951 -6.614 20.853 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 -0.044 4.044 2 N -0.068 5.068 3 N -0.075 5.075 4 C -0.172 4.172 5 C 0.393 3.607 6 O -0.583 6.583 7 O -0.594 6.594 8 C -0.180 4.180 9 C -0.196 4.196 10 C 0.391 3.609 11 O -0.419 6.419 12 N -0.333 5.333 13 C -0.008 4.008 14 C -0.150 4.150 15 C -0.074 4.074 16 C -0.140 4.140 17 C -0.187 4.187 18 C 0.266 3.734 19 O -0.474 6.474 20 O -0.526 6.526 21 C -0.166 4.166 22 C -0.156 4.156 23 C -0.029 4.029 24 H 0.100 0.900 25 H 0.112 0.888 26 H 0.101 0.899 27 H 0.176 0.824 28 H 0.115 0.885 29 H 0.089 0.911 30 H 0.095 0.905 31 H 0.099 0.901 32 H 0.114 0.886 33 H 0.118 0.882 34 H 0.153 0.847 35 H 0.156 0.844 36 H 0.148 0.852 37 H 0.179 0.821 38 H 0.135 0.865 39 H 0.115 0.885 40 H 0.106 0.894 41 H 0.101 0.899 42 H 0.093 0.907 43 H 0.126 0.874 44 H 0.093 0.907 Dipole moment (debyes) X Y Z Total from point charges -6.112 -18.224 -5.867 20.097 hybrid contribution -0.427 -1.201 -0.616 1.416 sum -6.539 -19.425 -6.483 21.497 Atomic orbital electron populations 1.21985 0.74023 1.04279 1.04071 1.45912 1.07240 1.02006 1.51649 1.73909 1.04619 1.11128 1.17859 1.25655 0.93404 0.95309 1.02800 1.15741 0.83276 0.84714 0.76972 1.90760 1.88743 1.17865 1.60960 1.90750 1.23269 1.82448 1.62897 1.22109 0.94463 0.95668 1.05761 1.20776 0.92338 0.88708 1.17747 1.17107 0.81273 0.83486 0.79014 1.90771 1.28229 1.80912 1.41950 1.47737 1.38766 1.07185 1.39660 1.21597 1.01776 0.80237 0.97224 1.21750 0.97657 1.01594 0.94006 1.21487 0.95044 0.95160 0.95720 1.23301 0.98838 0.93923 0.97950 1.23929 1.00639 0.97711 0.96464 1.31999 0.86298 0.74322 0.80800 1.93347 1.55278 1.30567 1.68219 1.94049 1.61433 1.23354 1.73786 1.23308 1.02527 0.93940 0.96873 1.21892 1.02849 0.93561 0.97299 1.22136 0.89802 1.03391 0.87601 0.90009 0.88764 0.89851 0.82392 0.88468 0.91143 0.90461 0.90112 0.88640 0.88186 0.84723 0.84445 0.85164 0.82112 0.86468 0.88504 0.89378 0.89856 0.90691 0.87389 0.90706 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 0.10 1.38 10.68 59.85 0.64 2.01 16 2 N -0.28 -5.46 3.75 -64.19 -0.24 -5.70 16 3 N -0.24 -5.87 11.96 33.31 0.40 -5.47 16 4 C -0.01 -0.34 7.10 -82.95 -0.59 -0.93 16 5 C 0.56 18.51 8.06 34.47 0.28 18.79 16 6 O -0.67 -24.25 17.99 -20.55 -0.37 -24.62 16 7 O -0.68 -23.36 17.81 -20.55 -0.37 -23.72 16 8 C -0.15 -3.19 8.34 -38.98 -0.33 -3.52 16 9 C -0.07 -1.29 5.96 -82.47 -0.49 -1.78 16 10 C 0.60 9.23 7.18 -12.61 -0.09 9.14 16 11 O -0.54 -9.26 15.87 5.26 0.08 -9.18 16 12 N -0.60 -6.52 2.94 -174.03 -0.51 -7.03 16 13 C 0.11 0.88 6.29 -3.66 -0.02 0.86 16 14 C -0.11 -0.58 5.20 -26.69 -0.14 -0.72 16 15 C -0.07 -0.28 0.76 -154.34 -0.12 -0.40 16 16 C -0.10 -0.15 6.41 -26.08 -0.17 -0.31 16 17 C -0.17 -0.33 3.81 -89.74 -0.34 -0.67 16 18 C 0.31 0.75 8.89 37.16 0.33 1.08 16 19 O -0.64 -9.44 17.78 -57.73 -1.03 -10.46 16 20 O -0.70 -10.43 17.73 -57.73 -1.02 -11.45 16 21 C -0.13 -0.36 5.54 -26.08 -0.14 -0.51 16 22 C -0.12 -0.71 5.25 -26.69 -0.14 -0.86 16 23 C 0.09 0.87 5.48 -3.67 -0.02 0.85 16 24 H 0.08 1.08 8.14 -51.93 -0.42 0.66 16 25 H 0.09 1.18 8.14 -51.93 -0.42 0.76 16 26 H 0.08 1.01 7.80 -51.93 -0.41 0.61 16 27 H 0.16 3.01 7.48 -52.49 -0.39 2.62 16 28 H 0.10 0.91 6.97 -51.93 -0.36 0.55 16 29 H 0.07 0.42 7.41 -51.93 -0.38 0.04 16 30 H 0.08 0.51 8.14 -51.93 -0.42 0.08 16 31 H 0.08 0.30 7.31 -51.93 -0.38 -0.08 16 32 H 0.10 0.13 7.32 -51.93 -0.38 -0.25 16 33 H 0.10 -0.01 8.03 -51.93 -0.42 -0.42 16 34 H 0.14 0.40 7.61 -51.93 -0.39 0.01 16 35 H 0.14 -0.01 8.14 -51.93 -0.42 -0.43 16 36 H 0.13 -0.12 7.84 -51.93 -0.41 -0.53 16 37 H 0.34 4.75 9.20 45.56 0.42 5.17 16 38 H 0.30 3.21 7.65 45.56 0.35 3.56 16 39 H 0.10 0.16 7.85 -51.93 -0.41 -0.25 16 40 H 0.09 0.36 8.09 -51.93 -0.42 -0.06 16 41 H 0.08 0.37 8.12 -51.93 -0.42 -0.05 16 42 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 43 H 0.11 1.38 4.75 -51.93 -0.25 1.13 16 44 H 0.07 0.57 8.05 -51.93 -0.42 0.15 16 LS Contribution 362.98 15.07 5.47 5.47 Total: -1.00 -50.03 362.98 -5.71 -55.74 By element: Atomic # 1 Polarization: 20.18 SS G_CDS: -6.78 Total: 13.40 kcal Atomic # 6 Polarization: 24.38 SS G_CDS: -1.34 Total: 23.03 kcal Atomic # 7 Polarization: -17.85 SS G_CDS: -0.35 Total: -18.21 kcal Atomic # 8 Polarization: -76.74 SS G_CDS: -2.70 Total: -79.44 kcal Total LS contribution 5.47 Total: 5.47 kcal Total: -50.03 -5.71 -55.74 kcal The number of atoms in the molecule is 44 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. REAL300009850815.mol2 45 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 82.414 kcal (2) G-P(sol) polarization free energy of solvation -50.029 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 32.385 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.712 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.741 kcal (6) G-S(sol) free energy of system = (1) + (5) 26.673 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.32 seconds