Wall clock time and date at job start Mon Jan 13 2020 19:45:12 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.53001 * 1 3 3 C 1.53001 * 109.47347 * 2 1 4 4 C 1.52997 * 109.47049 * 119.99611 * 2 1 3 5 5 N 1.46506 * 109.47289 * 174.99938 * 4 2 1 6 6 C 1.46493 * 119.99811 * 89.99895 * 5 4 2 7 7 C 1.50706 * 109.47492 * 90.00399 * 6 5 4 8 8 N 1.32102 * 126.53289 * 269.69103 * 7 6 5 9 9 N 1.28939 * 107.63946 * 179.86245 * 8 7 6 10 10 N 1.28783 * 108.89508 * 0.39928 * 9 8 7 11 11 N 1.28941 * 108.89264 * 359.74478 * 10 9 8 12 12 C 1.34778 * 120.00058 * 270.00324 * 5 4 2 13 13 O 1.21273 * 119.99770 * 179.97438 * 12 5 4 14 14 C 1.50697 * 119.99918 * 359.97438 * 12 5 4 15 15 C 1.52999 * 109.47270 * 179.97438 * 14 12 5 16 16 C 1.50697 * 109.47270 * 180.02562 * 15 14 12 17 17 C 1.38063 * 120.14729 * 265.00305 * 16 15 14 18 18 C 1.38387 * 120.05898 * 179.97438 * 17 16 15 19 19 C 1.38367 * 120.38427 * 359.97438 * 18 17 16 20 20 C 1.37975 * 120.06974 * 359.97438 * 19 18 17 21 21 C 1.39094 * 120.14258 * 84.72620 * 16 15 14 22 Xx 1.57022 * 132.97019 * 0.59244 * 21 16 15 23 22 O 1.42006 * 126.48111 * 359.40506 * 22 21 16 24 23 O 1.42105 * 107.04177 * 179.59165 * 22 21 16 25 24 C 1.42665 * 108.78431 * 359.81496 * 24 22 21 26 25 H 1.09002 * 109.47137 * 300.00757 * 1 2 3 27 26 H 1.09000 * 109.46959 * 60.00236 * 1 2 3 28 27 H 1.08998 * 109.47252 * 180.02562 * 1 2 3 29 28 H 1.08998 * 109.47250 * 239.99730 * 2 1 3 30 29 H 1.09004 * 109.46683 * 300.00277 * 3 2 1 31 30 H 1.09002 * 109.47620 * 59.99538 * 3 2 1 32 31 H 1.09000 * 109.47757 * 180.02562 * 3 2 1 33 32 H 1.09001 * 109.47289 * 54.99809 * 4 2 1 34 33 H 1.09004 * 109.47261 * 295.00065 * 4 2 1 35 34 H 1.09006 * 109.47571 * 210.00074 * 6 5 4 36 35 H 1.09005 * 109.47727 * 330.00531 * 6 5 4 37 36 H 1.08998 * 109.47545 * 300.00776 * 14 12 5 38 37 H 1.09008 * 109.47188 * 60.00003 * 14 12 5 39 38 H 1.08997 * 109.46943 * 300.00695 * 15 14 12 40 39 H 1.09002 * 109.46582 * 60.00377 * 15 14 12 41 40 H 1.08000 * 119.96823 * 0.02562 * 17 16 15 42 41 H 1.08001 * 119.81198 * 180.02562 * 18 17 16 43 42 H 1.07991 * 119.96724 * 179.97438 * 19 18 17 44 43 H 0.96702 * 113.99716 * 180.19773 * 23 22 21 45 44 H 1.08999 * 109.50457 * 240.00971 * 25 24 22 46 45 H 1.09000 * 109.46736 * 119.96403 * 25 24 22 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 2.0401 1.4425 0.0000 4 6 2.0400 -0.7212 1.2493 5 7 3.5001 -0.8263 1.1907 6 6 4.3343 0.2341 1.7613 7 6 4.6221 -0.0765 3.2076 8 7 3.9029 0.2978 4.2505 9 7 4.4763 -0.1671 5.3077 10 7 5.5348 -0.8122 4.9586 11 7 5.6448 -0.7703 3.6745 12 6 4.0758 -1.8987 0.6117 13 8 5.2844 -1.9855 0.5628 14 6 3.2176 -2.9897 0.0251 15 6 4.1129 -4.0810 -0.5653 16 6 3.2547 -5.1717 -1.1524 17 6 2.9471 -6.2905 -0.4041 18 6 2.1584 -7.2908 -0.9449 19 6 1.6727 -7.1783 -2.2356 20 6 1.9726 -6.0643 -2.9924 21 6 2.7641 -5.0531 -2.4486 22 8 3.6450 -2.7345 -3.4394 23 8 2.1878 -4.3922 -4.6899 24 6 1.6045 -5.6602 -4.3948 25 1 -0.3633 0.5140 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 -0.3634 -1.0276 0.0005 28 1 1.8934 -0.5139 -0.8899 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 1.9564 0.8899 31 1 3.1301 1.4426 -0.0005 32 1 1.6053 -1.7197 1.2953 33 1 1.7516 -0.1582 2.1370 34 1 5.2723 0.2953 1.2093 35 1 3.8090 1.1867 1.6919 36 1 2.5896 -3.4177 0.8065 37 1 2.5869 -2.5733 -0.7604 38 1 4.7405 -3.6526 -1.3467 39 1 4.7438 -4.4975 0.2199 40 1 3.3217 -6.3846 0.6045 41 1 1.9200 -8.1641 -0.3558 42 1 1.0581 -7.9631 -2.6510 43 1 3.6168 -2.1827 -4.2330 44 1 1.9769 -6.4047 -5.0985 45 1 0.5201 -5.5899 -4.4797 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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=WATER REAL300019861491.mol2 46 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 19:45:12 Heat of formation + Delta-G solvation = 113.895706 kcal Electronic energy + Delta-G solvation = -30977.125663 eV Core-core repulsion = 26651.090250 eV Total energy + Delta-G solvation = -4326.035413 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.178 amu Computer time = 2.70 seconds Orbital eigenvalues (eV) -43.38724 -41.42208 -40.84913 -38.05556 -36.53939 -35.26068 -34.88869 -33.05546 -32.89903 -32.61324 -31.90565 -31.08220 -28.74391 -27.79542 -27.04290 -26.72889 -25.40097 -22.95734 -22.83065 -22.23883 -21.72773 -21.46350 -20.00629 -18.23278 -17.62354 -17.38089 -17.15280 -16.94607 -16.22216 -15.99383 -15.87853 -15.79780 -15.70293 -15.47424 -15.13142 -14.78293 -14.58887 -14.53317 -14.20491 -14.16875 -13.83479 -13.80637 -13.68187 -13.51251 -13.19831 -13.02288 -12.68886 -12.50645 -12.39009 -12.29910 -12.10174 -11.75738 -11.61811 -11.48391 -11.32128 -11.02615 -10.84134 -10.70716 -10.67731 -10.56717 -10.05643 -9.99882 -9.90797 -9.74609 -6.84211 -2.90437 -0.56604 -0.35345 1.54098 1.70326 2.05191 2.13021 2.46726 2.74550 2.96581 3.23505 3.43506 3.55594 3.69394 3.76275 3.78290 3.84553 3.90284 3.95663 4.07597 4.11211 4.19607 4.34138 4.38852 4.47849 4.50899 4.52168 4.54623 4.58242 4.66936 4.80471 4.80922 4.85543 4.90394 4.95978 4.97416 4.98863 5.02716 5.22595 5.23343 5.27960 5.31873 5.39944 5.53868 5.54086 5.62110 5.86672 6.27335 6.33365 6.38269 7.13898 9.00802 Molecular weight = 331.18amu Principal moments of inertia in cm(-1) A = 0.012730 B = 0.003707 C = 0.003263 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2198.959895 B = 7552.110610 C = 8579.137647 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.138 4.138 2 C -0.107 4.107 3 C -0.151 4.151 4 C 0.111 3.889 5 N -0.598 5.598 6 C 0.235 3.765 7 C 0.049 3.951 8 N -0.389 5.389 9 N -0.217 5.217 10 N -0.223 5.223 11 N -0.394 5.394 12 C 0.504 3.496 13 O -0.573 6.573 14 C -0.119 4.119 15 C -0.065 4.065 16 C -0.082 4.082 17 C -0.069 4.069 18 C -0.062 4.062 19 C -0.068 4.068 20 C -0.073 4.073 21 C 0.264 3.736 22 O -0.663 6.663 23 O -0.540 6.540 24 C 0.077 3.923 25 H 0.062 0.938 26 H 0.065 0.935 27 H 0.067 0.933 28 H 0.063 0.937 29 H 0.066 0.934 30 H 0.060 0.940 31 H 0.040 0.960 32 H 0.095 0.905 33 H 0.075 0.925 34 H 0.072 0.928 35 H 0.110 0.890 36 H 0.124 0.876 37 H 0.101 0.899 38 H 0.062 0.938 39 H 0.099 0.901 40 H 0.194 0.806 41 H 0.210 0.790 42 H 0.214 0.786 43 H 0.340 0.660 44 H 0.086 0.914 45 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.067 -18.975 -15.266 29.739 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 -0.195 4.195 2 C -0.126 4.126 3 C -0.208 4.208 4 C -0.011 4.011 5 N -0.330 5.330 6 C 0.108 3.892 7 C -0.234 4.234 8 N -0.254 5.254 9 N -0.209 5.209 10 N -0.215 5.215 11 N -0.259 5.259 12 C 0.294 3.706 13 O -0.452 6.452 14 C -0.158 4.158 15 C -0.103 4.103 16 C -0.083 4.083 17 C -0.086 4.086 18 C -0.079 4.079 19 C -0.085 4.085 20 C -0.074 4.074 21 C 0.255 3.745 22 O -0.494 6.494 23 O -0.486 6.486 24 C -0.004 4.004 25 H 0.081 0.919 26 H 0.084 0.916 27 H 0.086 0.914 28 H 0.081 0.919 29 H 0.085 0.915 30 H 0.079 0.921 31 H 0.059 0.941 32 H 0.113 0.887 33 H 0.093 0.907 34 H 0.090 0.910 35 H 0.128 0.872 36 H 0.142 0.858 37 H 0.119 0.881 38 H 0.081 0.919 39 H 0.118 0.882 40 H 0.211 0.789 41 H 0.227 0.773 42 H 0.231 0.769 43 H 0.175 0.825 44 H 0.103 0.897 45 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -16.110 -19.447 -13.688 28.724 hybrid contribution 0.780 2.038 -1.694 2.762 sum -15.329 -17.409 -15.381 27.833 Atomic orbital electron populations 1.21729 0.92327 1.02806 1.02677 1.21500 0.97600 0.96589 0.96940 1.21934 1.00437 0.96013 1.02425 1.21929 0.77448 1.02583 0.99138 1.47963 1.07824 1.20799 1.56384 1.19212 0.95722 0.90837 0.83417 1.26349 0.94182 1.03927 0.98980 1.74537 1.29340 1.25211 0.96297 1.77862 1.05841 1.14074 1.23114 1.77934 1.16280 1.21420 1.05899 1.74704 1.25314 1.21999 1.03870 1.21231 0.88699 0.83350 0.77326 1.90701 1.16746 1.78612 1.59178 1.21643 0.98302 0.93773 1.02088 1.20307 0.96314 0.92575 1.01122 1.20757 1.00248 0.98570 0.88681 1.21847 0.98041 0.88031 1.00656 1.22203 0.91791 0.99545 0.94316 1.21712 0.99628 0.93974 0.93221 1.23061 0.95612 0.90814 0.97907 1.30288 1.04311 0.60803 0.79129 1.93472 1.77441 1.43766 1.34755 1.95041 1.74635 1.32414 1.46533 1.20922 0.99253 0.90929 0.89314 0.91912 0.91591 0.91429 0.91901 0.91458 0.92102 0.94127 0.88671 0.90660 0.90955 0.87192 0.85845 0.88111 0.91939 0.88247 0.78910 0.77279 0.76893 0.82491 0.89674 0.89656 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -2.55 9.19 71.98 0.66 -1.89 16 2 C -0.11 -2.63 3.12 -10.79 -0.03 -2.66 16 3 C -0.15 -3.88 8.18 71.98 0.59 -3.29 16 4 C 0.11 3.25 4.70 86.38 0.41 3.66 16 5 N -0.60 -22.91 2.28 -826.14 -1.88 -24.80 16 6 C 0.23 10.59 5.10 85.64 0.44 11.03 16 7 C 0.05 2.80 7.94 138.59 1.10 3.90 16 8 N -0.39 -23.14 12.43 -51.29 -0.64 -23.78 16 9 N -0.22 -13.91 13.47 37.02 0.50 -13.41 16 10 N -0.22 -14.68 13.47 37.02 0.50 -14.18 16 11 N -0.39 -25.14 12.43 -51.29 -0.64 -25.77 16 12 C 0.50 19.98 7.67 87.66 0.67 20.65 16 13 O -0.57 -28.18 15.56 -3.01 -0.05 -28.22 16 14 C -0.12 -3.30 4.23 29.85 0.13 -3.18 16 15 C -0.07 -1.74 4.62 29.85 0.14 -1.60 16 16 C -0.08 -1.43 5.16 -19.70 -0.10 -1.53 16 17 C -0.07 -0.44 9.68 22.26 0.22 -0.22 16 18 C -0.06 0.05 10.04 22.34 0.22 0.27 16 19 C -0.07 -0.10 10.04 22.24 0.22 0.12 16 20 C -0.07 -0.98 6.31 -19.69 -0.12 -1.10 16 21 C 0.26 5.82 9.97 22.77 0.23 6.04 16 22 O -0.66 -27.49 17.75 -128.58 -2.28 -29.77 16 23 O -0.54 -19.03 15.05 -128.58 -1.94 -20.96 16 24 C 0.08 1.51 7.74 71.18 0.55 2.06 16 25 H 0.06 1.12 8.14 -2.39 -0.02 1.11 16 26 H 0.07 1.12 8.14 -2.39 -0.02 1.10 16 27 H 0.07 1.07 8.14 -2.39 -0.02 1.05 16 28 H 0.06 1.70 7.30 -2.39 -0.02 1.68 16 29 H 0.07 1.50 8.14 -2.39 -0.02 1.48 16 30 H 0.06 1.52 8.14 -2.39 -0.02 1.50 16 31 H 0.04 1.19 5.89 -2.39 -0.01 1.18 16 32 H 0.10 2.29 6.44 -2.39 -0.02 2.28 16 33 H 0.07 2.43 8.07 -2.38 -0.02 2.41 16 34 H 0.07 3.48 7.42 -2.38 -0.02 3.46 16 35 H 0.11 4.37 5.98 -2.38 -0.01 4.35 16 36 H 0.12 2.61 7.40 -2.39 -0.02 2.59 16 37 H 0.10 2.79 7.26 -2.38 -0.02 2.77 16 38 H 0.06 2.19 7.29 -2.39 -0.02 2.18 16 39 H 0.10 2.54 8.01 -2.39 -0.02 2.52 16 40 H 0.19 0.43 8.06 -2.91 -0.02 0.41 16 41 H 0.21 -2.01 8.06 -2.91 -0.02 -2.03 16 42 H 0.21 -1.54 8.06 -2.92 -0.02 -1.56 16 43 H 0.34 12.88 9.30 -74.06 -0.69 12.19 16 44 H 0.09 1.33 8.14 -2.39 -0.02 1.32 16 45 H 0.09 1.31 8.14 -2.39 -0.02 1.29 16 Total: -1.00 -103.16 377.69 -2.18 -105.34 By element: Atomic # 1 Polarization: 44.35 SS G_CDS: -1.06 Total: 43.29 kcal Atomic # 6 Polarization: 26.96 SS G_CDS: 5.31 Total: 32.28 kcal Atomic # 7 Polarization: -99.78 SS G_CDS: -2.16 Total: -101.94 kcal Atomic # 8 Polarization: -74.69 SS G_CDS: -4.26 Total: -78.96 kcal Total: -103.16 -2.18 -105.34 kcal The number of atoms in the molecule is 45 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. REAL300019861491.mol2 46 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 219.237 kcal (2) G-P(sol) polarization free energy of solvation -103.163 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.074 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.178 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.341 kcal (6) G-S(sol) free energy of system = (1) + (5) 113.896 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.71 seconds