Wall clock time and date at job start Mon Jan 13 2020 22:00:44 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 O 2 2 C 1.21925 * 1 3 3 O 1.21928 * 119.99931 * 2 1 4 4 C 1.50697 * 119.99842 * 180.02562 * 2 1 3 5 5 O 1.42895 * 109.47427 * 359.97438 * 4 2 1 6 6 C 1.42900 * 114.00474 * 180.02562 * 5 4 2 7 7 C 1.50693 * 109.47299 * 179.97438 * 6 5 4 8 8 C 1.36092 * 126.52585 * 90.00051 * 7 6 5 9 9 C 1.47425 * 126.44772 * 0.03382 * 8 7 6 10 10 O 1.21606 * 119.99848 * 354.21287 * 9 8 7 11 11 N 1.34777 * 119.99522 * 174.20793 * 9 8 7 12 12 C 1.47607 * 118.63605 * 174.35155 * 11 9 8 13 13 C 1.53957 * 112.14106 * 222.12993 * 12 11 9 14 14 C 1.50881 * 110.09094 * 40.57080 * 13 12 11 15 15 C 1.52573 * 109.36084 * 268.11191 * 14 13 12 16 Xx 1.56996 * 108.51277 * 206.26814 * 15 14 13 17 16 O 1.42004 * 119.99955 * 150.00352 * 16 15 14 18 17 O 1.41995 * 120.00318 * 329.99758 * 16 15 14 19 18 C 1.47096 * 114.32272 * 85.01144 * 15 14 13 20 19 C 1.44575 * 118.64792 * 354.33574 * 11 9 8 21 20 N 1.36068 * 107.10436 * 179.77381 * 8 7 6 22 21 C 1.29930 * 108.47584 * 0.22339 * 21 8 7 23 22 O 1.34054 * 109.24481 * 0.02562 * 22 21 8 24 23 H 1.09004 * 109.47296 * 239.99450 * 4 2 1 25 24 H 1.09002 * 109.47336 * 119.99846 * 4 2 1 26 25 H 1.09004 * 109.47009 * 59.99823 * 6 5 4 27 26 H 1.08996 * 109.46984 * 300.00050 * 6 5 4 28 27 H 1.09002 * 108.94849 * 101.44872 * 12 11 9 29 28 H 1.08995 * 108.88161 * 342.76818 * 12 11 9 30 29 H 1.08997 * 109.37051 * 280.37756 * 13 12 11 31 30 H 1.09000 * 109.36556 * 160.75957 * 13 12 11 32 31 H 1.09002 * 109.49098 * 148.15129 * 14 13 12 33 32 H 1.09000 * 109.51094 * 28.09125 * 14 13 12 34 33 H 1.09002 * 108.50831 * 323.91562 * 15 14 13 35 34 H 0.96705 * 114.00080 * 359.97438 * 17 16 15 36 35 H 0.96697 * 114.00089 * 180.02562 * 18 16 15 37 36 H 1.08990 * 109.32805 * 57.46398 * 19 15 14 38 37 H 1.09008 * 109.32552 * 176.94136 * 19 15 14 39 38 H 1.08998 * 109.44610 * 209.30877 * 20 11 9 40 39 H 1.09001 * 109.45092 * 329.25129 * 20 11 9 41 40 H 1.08009 * 125.38095 * 179.97438 * 22 21 8 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3912 -0.0005 6 6 1.6586 -3.6814 -0.0004 7 6 0.5920 -4.7458 0.0003 8 6 0.0181 -5.3183 -1.0929 9 6 0.3236 -5.0142 -2.5027 10 8 1.0841 -4.1061 -2.7779 11 7 -0.2401 -5.7428 -3.4865 12 6 -0.0146 -5.3348 -4.8870 13 6 -1.2971 -5.4314 -5.7333 14 6 -2.4817 -4.9427 -4.9367 15 6 -3.1292 -6.1224 -4.2178 16 8 -5.6038 -6.8347 -3.9356 17 8 -5.0550 -4.4410 -3.8000 18 6 -2.5129 -6.4561 -2.9245 19 6 -1.0403 -6.8919 -3.1266 20 7 -0.8864 -6.2283 -0.6398 21 6 -0.8719 -6.2115 0.6593 22 8 0.0244 -5.3075 1.0796 23 1 2.5995 -1.3632 0.8893 24 1 2.5994 -1.3625 -0.8906 25 1 2.2789 -3.7884 0.8896 26 1 2.2787 -3.7885 -0.8904 27 1 0.7478 -5.9791 -5.3251 28 1 0.3420 -4.3049 -4.9013 29 1 -1.4606 -6.4689 -6.0247 30 1 -1.1863 -4.8196 -6.6286 31 1 -3.2071 -4.4836 -5.6083 32 1 -2.1491 -4.2080 -4.2034 33 1 -3.0674 -6.9978 -4.8643 34 1 -5.2299 -7.7169 -4.0664 35 1 -6.0056 -4.3351 -3.6576 36 1 -2.5446 -5.5824 -2.2737 37 1 -3.0692 -7.2698 -2.4590 38 1 -0.9875 -7.6346 -3.9227 39 1 -0.6593 -7.3241 -2.2013 40 1 -1.4857 -6.8279 1.2996 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850721.mol2 41 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 22:00:44 Heat of formation + Delta-G solvation = -139.458250 kcal Electronic energy + Delta-G solvation = -29720.824897 eV Core-core repulsion = 25156.643475 eV Total energy + Delta-G solvation = -4564.181422 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.144 amu Computer time = 1.30 seconds Orbital eigenvalues (eV) -44.62740 -41.57734 -40.04238 -39.10241 -38.40820 -36.26856 -35.06758 -35.03570 -33.98815 -32.74955 -32.72418 -32.55124 -29.32058 -28.34068 -27.00479 -26.49720 -25.08438 -23.59500 -22.31787 -21.73747 -20.71374 -20.48603 -19.00422 -18.37662 -17.85955 -17.53874 -17.32567 -17.24622 -16.91456 -16.78046 -16.01105 -15.87002 -15.69540 -15.54559 -15.46330 -15.31085 -15.08798 -14.96555 -14.67894 -14.57952 -14.30877 -13.88327 -13.39654 -13.20357 -13.09063 -12.84749 -12.71863 -12.37588 -12.18608 -12.05811 -11.74385 -11.35677 -11.12398 -10.86095 -10.74114 -10.57541 -10.45443 -10.38670 -10.05681 -9.78785 -9.73436 -6.56173 -1.91303 -0.25092 0.90425 1.31780 1.68681 1.96853 2.72634 2.79948 2.81645 2.87561 3.01233 3.16001 3.41544 3.47546 3.51342 3.62850 3.80013 3.91366 4.01678 4.03848 4.11289 4.17014 4.28018 4.32926 4.33976 4.39286 4.48023 4.58258 4.64454 4.71659 4.83657 4.89914 4.91251 4.98785 5.17697 5.39481 5.88096 6.00200 6.27906 6.43315 6.80784 6.98481 7.76673 8.14595 Molecular weight = 314.14amu Principal moments of inertia in cm(-1) A = 0.012636 B = 0.004521 C = 0.004244 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2215.318166 B = 6192.150726 C = 6596.161435 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.473 3.527 3 O -0.730 6.730 4 C 0.027 3.973 5 O -0.386 6.386 6 C 0.125 3.875 7 C 0.026 3.974 8 C -0.066 4.066 9 C 0.590 3.410 10 O -0.548 6.548 11 N -0.599 5.599 12 C 0.096 3.904 13 C -0.103 4.103 14 C -0.168 4.168 15 C 0.359 3.641 16 O -0.785 6.785 17 O -0.726 6.726 18 C -0.198 4.198 19 C 0.148 3.852 20 N -0.471 5.471 21 C 0.210 3.790 22 O -0.197 6.197 23 H 0.083 0.917 24 H 0.073 0.927 25 H 0.092 0.908 26 H 0.100 0.900 27 H 0.120 0.880 28 H 0.067 0.933 29 H 0.137 0.863 30 H 0.131 0.869 31 H 0.115 0.885 32 H 0.058 0.942 33 H 0.205 0.795 34 H 0.311 0.689 35 H 0.326 0.674 36 H 0.067 0.933 37 H 0.146 0.854 38 H 0.155 0.845 39 H 0.146 0.854 40 H 0.312 0.688 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.935 -32.532 -10.302 34.350 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 O -0.638 6.638 2 C 0.312 3.688 3 O -0.649 6.649 4 C -0.051 4.051 5 O -0.306 6.306 6 C 0.049 3.951 7 C -0.031 4.031 8 C -0.185 4.185 9 C 0.378 3.622 10 O -0.425 6.425 11 N -0.330 5.330 12 C -0.024 4.024 13 C -0.140 4.140 14 C -0.205 4.205 15 C 0.338 3.662 16 O -0.613 6.613 17 O -0.557 6.557 18 C -0.236 4.236 19 C 0.025 3.975 20 N -0.201 5.201 21 C -0.017 4.017 22 O -0.083 6.083 23 H 0.101 0.899 24 H 0.091 0.909 25 H 0.110 0.890 26 H 0.118 0.882 27 H 0.138 0.862 28 H 0.086 0.914 29 H 0.155 0.845 30 H 0.149 0.851 31 H 0.133 0.867 32 H 0.077 0.923 33 H 0.222 0.778 34 H 0.142 0.858 35 H 0.159 0.841 36 H 0.086 0.914 37 H 0.164 0.836 38 H 0.173 0.827 39 H 0.163 0.837 40 H 0.326 0.674 Dipole moment (debyes) X Y Z Total from point charges 4.063 -31.441 -10.865 33.513 hybrid contribution -0.742 0.998 1.194 1.724 sum 3.321 -30.443 -9.670 32.114 Atomic orbital electron populations 1.90605 1.20120 1.91360 1.61705 1.19026 0.86464 0.87841 0.75510 1.90622 1.74421 1.35539 1.64332 1.23228 0.92763 0.87297 1.01847 1.88078 1.33704 1.13178 1.95628 1.21013 0.90151 0.79760 1.04184 1.23205 0.98331 0.97046 0.84523 1.21430 1.00449 1.01609 0.95016 1.17168 0.80201 0.81174 0.83659 1.90872 1.36836 1.31431 1.83328 1.47785 1.49948 1.28890 1.06405 1.22361 0.98873 1.03112 0.78081 1.21837 0.87447 1.07070 0.97677 1.22255 0.98120 0.98294 1.01837 1.31511 0.36139 0.99027 0.99542 1.94203 1.44812 1.24206 1.98105 1.93386 1.23934 1.40313 1.98088 1.22723 0.97807 1.06652 0.96372 1.22230 0.80643 0.86603 1.08055 1.70878 1.18624 1.19871 1.10700 1.29528 0.90175 0.90401 0.91644 1.84418 1.44088 1.44053 1.35752 0.89925 0.90890 0.89022 0.88190 0.86243 0.91414 0.84535 0.85068 0.86719 0.92277 0.77827 0.85790 0.84148 0.91391 0.83647 0.82698 0.83704 0.67380 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 O -0.72 -57.21 17.40 25.16 0.44 -56.77 16 2 C 0.47 33.76 8.13 71.23 0.58 34.34 16 3 O -0.73 -55.46 18.00 19.03 0.34 -55.12 16 4 C 0.03 1.43 6.50 71.23 0.46 1.89 16 5 O -0.39 -19.73 9.86 -130.00 -1.28 -21.02 16 6 C 0.13 4.43 5.87 71.23 0.42 4.85 16 7 C 0.03 0.80 7.07 25.18 0.18 0.97 16 8 C -0.07 -1.75 6.42 40.41 0.26 -1.49 16 9 C 0.59 15.70 7.60 86.66 0.66 16.36 16 10 O -0.55 -19.56 14.20 -4.05 -0.06 -19.61 16 11 N -0.60 -8.38 2.24 -821.95 -1.84 -10.22 16 12 C 0.10 0.87 6.07 86.49 0.52 1.39 16 13 C -0.10 -0.27 5.71 30.23 0.17 -0.10 16 14 C -0.17 -2.41 4.61 29.76 0.14 -2.27 16 15 C 0.36 4.49 4.65 28.62 0.13 4.62 16 16 O -0.79 -29.16 17.84 -127.47 -2.27 -31.43 16 17 O -0.73 -31.95 16.84 -127.47 -2.15 -34.10 16 18 C -0.20 -2.31 4.88 29.41 0.14 -2.17 16 19 C 0.15 0.78 4.96 87.39 0.43 1.21 16 20 N -0.47 -8.57 6.46 -305.14 -1.97 -10.54 16 21 C 0.21 3.17 13.19 130.52 1.72 4.89 16 22 O -0.20 -4.88 10.73 0.34 0.00 -4.88 16 23 H 0.08 3.80 8.14 -2.38 -0.02 3.78 16 24 H 0.07 3.56 8.14 -2.39 -0.02 3.54 16 25 H 0.09 2.65 8.14 -2.38 -0.02 2.63 16 26 H 0.10 3.38 6.62 -2.39 -0.02 3.36 16 27 H 0.12 0.28 8.14 -2.39 -0.02 0.26 16 28 H 0.07 1.20 7.02 -2.39 -0.02 1.18 16 29 H 0.14 -1.06 7.32 -2.39 -0.02 -1.08 16 30 H 0.13 0.08 8.14 -2.39 -0.02 0.06 16 31 H 0.11 2.05 7.91 -2.39 -0.02 2.03 16 32 H 0.06 1.44 7.48 -2.39 -0.02 1.43 16 33 H 0.21 -0.43 7.35 -2.39 -0.02 -0.45 16 34 H 0.31 7.62 9.01 -74.05 -0.67 6.95 16 35 H 0.33 14.25 9.20 -74.06 -0.68 13.56 16 36 H 0.07 1.58 7.22 -2.39 -0.02 1.57 16 37 H 0.15 1.16 8.14 -2.38 -0.02 1.14 16 38 H 0.16 -1.07 8.06 -2.39 -0.02 -1.09 16 39 H 0.15 0.94 5.36 -2.39 -0.01 0.93 16 40 H 0.31 0.54 8.06 -2.91 -0.02 0.52 16 Total: -1.00 -134.24 338.65 -4.60 -138.84 By element: Atomic # 1 Polarization: 41.98 SS G_CDS: -1.64 Total: 40.34 kcal Atomic # 6 Polarization: 58.69 SS G_CDS: 5.82 Total: 64.51 kcal Atomic # 7 Polarization: -16.95 SS G_CDS: -3.81 Total: -20.76 kcal Atomic # 8 Polarization: -217.95 SS G_CDS: -4.97 Total: -222.93 kcal Total: -134.24 -4.60 -138.84 kcal The number of atoms in the molecule is 40 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. REAL300009850721.mol2 41 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 -0.616 kcal (2) G-P(sol) polarization free energy of solvation -134.238 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -134.854 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.604 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.842 kcal (6) G-S(sol) free energy of system = (1) + (5) -139.458 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.31 seconds