Wall clock time and date at job start Mon Jan 13 2020 21:50:43 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 O 2 2 C 1.21920 * 1 3 3 O 1.21926 * 119.99900 * 2 1 4 4 C 1.50699 * 120.00386 * 179.97438 * 2 1 3 5 5 C 1.53000 * 109.47518 * 259.99902 * 4 2 1 6 6 C 1.53003 * 109.47130 * 179.97438 * 5 4 2 7 7 C 1.52997 * 109.46654 * 60.00440 * 6 5 4 8 8 C 1.50694 * 109.47571 * 59.99980 * 7 6 5 9 9 O 1.21285 * 119.99617 * 359.97438 * 8 7 6 10 10 N 1.34778 * 120.00263 * 179.97438 * 8 7 6 11 11 C 1.39667 * 120.00023 * 175.44039 * 10 8 7 12 12 C 1.37844 * 119.65324 * 214.93493 * 11 10 8 13 13 C 1.40283 * 119.57183 * 179.73399 * 12 11 10 14 14 C 1.40771 * 120.97845 * 180.30670 * 13 12 11 15 15 C 1.35721 * 119.99248 * 180.22504 * 14 13 12 16 16 C 1.40471 * 120.84703 * 0.02562 * 15 14 13 17 Xx 1.57000 * 119.71831 * 179.97438 * 16 15 14 18 17 O 1.42001 * 120.00285 * 359.97438 * 17 16 15 19 18 O 1.41998 * 120.00085 * 180.02562 * 17 16 15 20 19 C 1.38426 * 120.56026 * 0.02562 * 16 15 14 21 20 C 1.40173 * 119.50339 * 359.95478 * 20 16 15 22 21 C 1.40759 * 120.98610 * 180.02562 * 21 20 16 23 22 C 1.35861 * 119.90380 * 179.97438 * 22 21 20 24 23 C 1.53000 * 109.47316 * 299.99442 * 7 6 5 25 24 C 1.53000 * 109.46985 * 60.00326 * 24 7 6 26 25 H 1.09005 * 109.47214 * 20.00193 * 4 2 1 27 26 H 1.08999 * 109.46410 * 60.00122 * 5 4 2 28 27 H 1.08995 * 109.47105 * 300.00356 * 5 4 2 29 28 H 1.08995 * 109.47172 * 300.00016 * 6 5 4 30 29 H 1.09004 * 109.46673 * 180.02562 * 6 5 4 31 30 H 1.09003 * 109.46620 * 179.97438 * 7 6 5 32 31 H 0.96998 * 119.99607 * 355.45056 * 10 8 7 33 32 H 1.08007 * 120.21285 * 359.97438 * 12 11 10 34 33 H 1.07997 * 120.00433 * 0.20898 * 14 13 12 35 34 H 1.08008 * 119.57687 * 180.02562 * 15 14 13 36 35 H 0.96696 * 114.00161 * 180.02562 * 18 17 16 37 36 H 0.96700 * 114.00185 * 179.97438 * 19 17 16 38 37 H 1.08007 * 120.24719 * 180.02562 * 20 16 15 39 38 H 1.07997 * 120.04695 * 359.97438 * 22 21 20 40 39 H 1.08008 * 119.55849 * 179.97438 * 23 22 21 41 40 H 1.08996 * 109.46990 * 180.02562 * 24 7 6 42 41 H 1.09005 * 109.47119 * 300.00238 * 24 7 6 43 42 H 1.09005 * 109.46808 * 60.00279 * 25 24 7 44 43 H 1.09000 * 109.47096 * 179.97438 * 25 24 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0006 5 6 2.4448 -1.6209 1.4213 6 6 3.2093 -2.9462 1.4219 7 6 4.4212 -2.8361 0.4945 8 6 5.3267 -1.7337 0.9797 9 8 5.0315 -1.0981 1.9697 10 7 6.4646 -1.4539 0.3137 11 6 7.2554 -0.3717 0.7063 12 6 7.9284 0.3624 -0.2468 13 6 8.7177 1.4525 0.1489 14 6 9.4124 2.2263 -0.8000 15 6 10.1741 3.2739 -0.3945 16 6 10.2823 3.6014 0.9672 17 8 11.8623 5.5826 0.4295 18 8 11.2853 5.1545 2.7817 19 6 9.6125 2.8594 1.9248 20 6 8.8201 1.7737 1.5273 21 6 8.1251 0.9984 2.4746 22 6 7.3629 -0.0489 2.0648 23 6 3.9493 -2.5204 -0.9262 24 6 3.1847 -1.1951 -0.9269 25 1 1.3182 -2.1028 -0.3506 26 1 1.5813 -1.6996 2.0818 27 1 3.0993 -0.8232 1.7724 28 1 2.5544 -3.7436 1.0709 29 1 3.5452 -3.1714 2.4341 30 1 4.9662 -3.7802 0.4953 31 1 6.7341 -2.0040 -0.4383 32 1 7.8453 0.1024 -1.2918 33 1 9.3395 1.9862 -1.8504 34 1 10.7040 3.8633 -1.1283 35 1 12.3834 6.3103 0.7955 36 1 11.8539 5.9174 2.9543 37 1 9.6989 3.1160 2.9704 38 1 8.1977 1.2359 3.5256 39 1 6.8324 -0.6402 2.7965 40 1 4.8127 -2.4424 -1.5869 41 1 3.2944 -3.3179 -1.2772 42 1 3.8397 -0.3976 -0.5759 43 1 2.8489 -0.9699 -1.9391 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 REAL300009850694.mol2 44 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 21:50:43 Heat of formation + Delta-G solvation = -19.381484 kcal Electronic energy + Delta-G solvation = -29767.775723 eV Core-core repulsion = 25398.686954 eV Total energy + Delta-G solvation = -4369.088770 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.149 amu Computer time = 4.84 seconds Orbital eigenvalues (eV) -41.45903 -40.48015 -38.15909 -36.99964 -35.78869 -34.78960 -33.20586 -32.09908 -32.02831 -31.46538 -30.89863 -30.34560 -30.28002 -28.81563 -24.46783 -24.12651 -22.78976 -22.68952 -22.13343 -21.27049 -19.59384 -18.41633 -17.67229 -17.38215 -16.96474 -16.36363 -15.99209 -15.58511 -15.23052 -14.78787 -14.55922 -14.35652 -14.28137 -14.20159 -13.95768 -13.88943 -13.78818 -13.49051 -13.10463 -12.99247 -12.77598 -12.70773 -12.31054 -12.22742 -11.82305 -11.70078 -11.55277 -11.36651 -10.92623 -10.62293 -10.48305 -10.36148 -10.15097 -10.09417 -9.98786 -9.53224 -9.31791 -8.98935 -8.94639 -8.32230 -7.53161 -7.41727 -6.85995 -5.33407 -2.05151 -0.32050 0.13992 1.26844 2.05888 2.50113 2.77330 3.38851 3.73847 3.86810 4.05580 4.13778 4.38284 4.39768 4.63093 4.75725 4.79889 4.93916 4.95821 5.05795 5.10326 5.21816 5.26845 5.42054 5.45374 5.55749 5.61327 5.68427 5.71978 5.83634 5.86054 5.87714 5.90867 5.98269 5.99148 6.20038 6.27295 6.38525 6.46084 6.58420 6.77217 6.90564 7.06408 7.10809 7.17333 7.34369 7.45246 7.63171 7.99393 10.67205 11.06331 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.016695 B = 0.002924 C = 0.002789 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1676.784229 B = 9574.389864 C =10038.366211 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.706 6.706 2 C 0.496 3.504 3 O -0.697 6.697 4 C -0.153 4.153 5 C -0.110 4.110 6 C -0.097 4.097 7 C -0.101 4.101 8 C 0.524 3.476 9 O -0.496 6.496 10 N -0.679 5.679 11 C 0.193 3.807 12 C -0.145 4.145 13 C -0.029 4.029 14 C -0.056 4.056 15 C -0.113 4.113 16 C 0.318 3.682 17 O -0.682 6.682 18 O -0.683 6.683 19 C -0.078 4.078 20 C -0.038 4.038 21 C -0.075 4.075 22 C -0.097 4.097 23 C -0.111 4.111 24 C -0.098 4.098 25 H 0.057 0.943 26 H 0.054 0.946 27 H 0.087 0.913 28 H 0.068 0.932 29 H 0.063 0.937 30 H 0.095 0.905 31 H 0.414 0.586 32 H 0.145 0.855 33 H 0.170 0.830 34 H 0.171 0.829 35 H 0.330 0.670 36 H 0.331 0.669 37 H 0.176 0.824 38 H 0.146 0.854 39 H 0.155 0.845 40 H 0.058 0.942 41 H 0.075 0.925 42 H 0.064 0.936 43 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.643 -10.379 -1.625 23.163 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 -0.623 6.623 2 C 0.332 3.668 3 O -0.613 6.613 4 C -0.174 4.174 5 C -0.148 4.148 6 C -0.135 4.135 7 C -0.122 4.122 8 C 0.313 3.687 9 O -0.368 6.368 10 N -0.324 5.324 11 C 0.097 3.903 12 C -0.166 4.166 13 C -0.030 4.030 14 C -0.073 4.073 15 C -0.131 4.131 16 C 0.309 3.691 17 O -0.512 6.512 18 O -0.512 6.512 19 C -0.096 4.096 20 C -0.039 4.039 21 C -0.094 4.094 22 C -0.116 4.116 23 C -0.149 4.149 24 C -0.136 4.136 25 H 0.075 0.925 26 H 0.073 0.927 27 H 0.105 0.895 28 H 0.086 0.914 29 H 0.082 0.918 30 H 0.113 0.887 31 H 0.250 0.750 32 H 0.162 0.838 33 H 0.187 0.813 34 H 0.189 0.811 35 H 0.164 0.836 36 H 0.165 0.835 37 H 0.194 0.806 38 H 0.163 0.837 39 H 0.172 0.828 40 H 0.077 0.923 41 H 0.093 0.907 42 H 0.082 0.918 43 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges 19.264 -10.799 -1.320 22.124 hybrid contribution 1.553 1.324 0.185 2.049 sum 20.817 -9.475 -1.135 22.900 Atomic orbital electron populations 1.90609 1.18346 1.90633 1.62674 1.18169 0.86063 0.86402 0.76190 1.90602 1.74011 1.34581 1.62136 1.22308 0.96915 1.03441 0.94695 1.21517 0.99586 0.96719 0.96939 1.21406 0.94696 0.99545 0.97874 1.21396 0.96357 0.96006 0.98433 1.21081 0.79866 0.84829 0.82891 1.90681 1.71221 1.49838 1.25036 1.43734 1.23057 1.29896 1.35756 1.17906 0.90900 0.88556 0.92916 1.20861 1.01184 0.95056 0.99527 1.18033 0.97036 0.95864 0.92024 1.20980 0.94111 0.91679 1.00577 1.21052 1.01013 0.98058 0.92937 1.28267 0.85540 0.66302 0.89009 1.93506 1.72048 1.52040 1.33560 1.93501 1.71170 1.51090 1.35473 1.21734 0.93427 0.91264 1.03144 1.17620 0.98650 0.94239 0.93427 1.20927 0.95091 0.93857 0.99498 1.21236 0.97050 0.98230 0.95131 1.21651 1.00104 1.00287 0.92846 1.21323 0.97461 0.94898 0.99914 0.92479 0.92715 0.89467 0.91368 0.91833 0.88681 0.74977 0.83766 0.81270 0.81145 0.83555 0.83490 0.80645 0.83669 0.82768 0.92300 0.90677 0.91751 0.92523 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 62. 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 -0.71 -26.11 18.00 -20.23 -0.36 -26.47 16 2 C 0.50 16.54 6.99 36.01 0.25 16.80 16 3 O -0.70 -25.24 17.29 -20.23 -0.35 -25.59 16 4 C -0.15 -3.75 2.58 -91.77 -0.24 -3.99 16 5 C -0.11 -2.37 4.89 -26.73 -0.13 -2.50 16 6 C -0.10 -1.47 5.09 -26.73 -0.14 -1.60 16 7 C -0.10 -1.22 3.01 -91.78 -0.28 -1.49 16 8 C 0.52 6.97 5.47 -10.99 -0.06 6.91 16 9 O -0.50 -8.50 11.06 5.55 0.06 -8.44 16 10 N -0.68 -6.47 5.17 -9.89 -0.05 -6.52 16 11 C 0.19 1.94 6.28 -83.75 -0.53 1.41 16 12 C -0.15 -1.16 9.69 -38.96 -0.38 -1.54 16 13 C -0.03 -0.24 5.74 -106.77 -0.61 -0.85 16 14 C -0.06 -0.35 9.73 -39.53 -0.38 -0.74 16 15 C -0.11 -0.95 9.65 -39.64 -0.38 -1.33 16 16 C 0.32 3.64 9.78 -38.67 -0.38 3.26 16 17 O -0.68 -11.76 17.20 -57.73 -0.99 -12.76 16 18 O -0.68 -11.96 17.19 -57.73 -0.99 -12.95 16 19 C -0.08 -0.76 9.49 -38.79 -0.37 -1.13 16 20 C -0.04 -0.35 5.74 -106.82 -0.61 -0.96 16 21 C -0.08 -0.68 9.74 -39.48 -0.38 -1.07 16 22 C -0.10 -1.03 8.59 -39.76 -0.34 -1.37 16 23 C -0.11 -1.43 5.36 -26.73 -0.14 -1.57 16 24 C -0.10 -1.96 4.70 -26.73 -0.13 -2.09 16 25 H 0.06 1.35 8.14 -51.93 -0.42 0.93 16 26 H 0.05 1.23 8.14 -51.93 -0.42 0.81 16 27 H 0.09 2.09 5.51 -51.93 -0.29 1.80 16 28 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 29 H 0.06 0.88 8.10 -51.93 -0.42 0.46 16 30 H 0.10 0.77 8.14 -51.93 -0.42 0.34 16 31 H 0.41 2.39 8.38 -40.82 -0.34 2.05 16 32 H 0.14 0.76 8.06 -52.48 -0.42 0.34 16 33 H 0.17 0.49 8.06 -52.49 -0.42 0.07 16 34 H 0.17 1.34 7.73 -52.48 -0.41 0.93 16 35 H 0.33 4.77 8.90 45.56 0.41 5.17 16 36 H 0.33 4.84 8.90 45.56 0.41 5.24 16 37 H 0.18 1.63 7.73 -52.48 -0.41 1.23 16 38 H 0.15 1.00 8.06 -52.49 -0.42 0.58 16 39 H 0.15 1.79 6.19 -52.48 -0.32 1.46 16 40 H 0.06 0.55 7.67 -51.93 -0.40 0.15 16 41 H 0.07 0.90 8.14 -51.93 -0.42 0.48 16 42 H 0.06 1.42 6.95 -51.93 -0.36 1.06 16 43 H 0.06 1.15 8.14 -51.93 -0.42 0.73 16 LS Contribution 357.53 15.07 5.39 5.39 Total: -1.00 -48.39 357.53 -8.47 -56.86 By element: Atomic # 1 Polarization: 30.28 SS G_CDS: -5.94 Total: 24.34 kcal Atomic # 6 Polarization: 11.37 SS G_CDS: -5.23 Total: 6.14 kcal Atomic # 7 Polarization: -6.47 SS G_CDS: -0.05 Total: -6.52 kcal Atomic # 8 Polarization: -83.57 SS G_CDS: -2.64 Total: -86.21 kcal Total LS contribution 5.39 Total: 5.39 kcal Total: -48.39 -8.47 -56.86 kcal The number of atoms in the molecule is 43 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. REAL300009850694.mol2 44 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 37.479 kcal (2) G-P(sol) polarization free energy of solvation -48.395 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -10.916 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.466 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.860 kcal (6) G-S(sol) free energy of system = (1) + (5) -19.381 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.84 seconds