Wall clock time and date at job start Thu Jan 16 2020 23:48:01 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 1.21922 * 1 3 3 O 1.21927 * 119.99994 * 2 1 4 4 C 1.50692 * 120.00151 * 180.02562 * 2 1 3 5 5 C 1.53041 * 109.46354 * 139.99984 * 4 2 1 6 6 C 1.53194 * 109.31462 * 181.38486 * 5 4 2 7 7 N 1.46927 * 108.77520 * 305.35993 * 6 5 4 8 8 C 1.34776 * 120.63413 * 233.58763 * 7 6 5 9 9 O 1.21598 * 119.99725 * 5.85708 * 8 7 6 10 10 C 1.47516 * 119.99990 * 185.85805 * 8 7 6 11 11 C 1.39796 * 120.07115 * 41.87990 * 10 8 7 12 12 C 1.37613 * 119.93220 * 179.97438 * 11 10 8 13 13 C 1.39218 * 120.06796 * 359.97438 * 12 11 10 14 14 N 1.39042 * 119.92935 * 180.02562 * 13 12 11 15 15 C 1.46501 * 119.99765 * 179.72284 * 14 13 12 16 16 C 1.50701 * 109.46824 * 180.28043 * 15 14 13 17 17 C 1.38368 * 119.87632 * 269.72200 * 16 15 14 18 18 C 1.37979 * 120.12049 * 179.76978 * 17 16 15 19 19 C 1.39382 * 119.87521 * 0.52949 * 18 17 16 20 Xx 1.57003 * 120.11918 * 179.70181 * 19 18 17 21 20 O 1.42000 * 120.00066 * 180.02562 * 20 19 18 22 21 O 1.42001 * 120.00136 * 0.02562 * 20 19 18 23 22 C 1.39384 * 119.76151 * 359.72729 * 19 18 17 24 23 C 1.37980 * 119.87771 * 359.97438 * 23 19 18 25 24 C 1.39225 * 120.13739 * 0.29237 * 13 12 11 26 25 C 1.37609 * 120.06879 * 359.45028 * 25 13 12 27 26 C 1.46926 * 118.73461 * 53.86115 * 7 6 5 28 27 C 1.53049 * 109.45823 * 260.06560 * 4 2 1 29 28 H 1.09003 * 109.46223 * 20.02287 * 4 2 1 30 29 H 1.09002 * 109.49616 * 61.42992 * 5 4 2 31 30 H 1.09003 * 109.51930 * 301.35153 * 5 4 2 32 31 H 1.09002 * 109.58396 * 185.58038 * 6 5 4 33 32 H 1.08996 * 109.70700 * 65.22314 * 6 5 4 34 33 H 1.08001 * 120.03246 * 0.02562 * 11 10 8 35 34 H 1.07996 * 119.96621 * 180.02562 * 12 11 10 36 35 H 0.97000 * 120.00403 * 0.02562 * 14 13 12 37 36 H 1.09004 * 109.47002 * 300.27573 * 15 14 13 38 37 H 1.09001 * 109.47564 * 60.27838 * 15 14 13 39 38 H 1.08001 * 119.94025 * 0.02562 * 17 16 15 40 39 H 1.08004 * 120.06185 * 180.23892 * 18 17 16 41 40 H 0.96704 * 114.00209 * 179.97438 * 21 20 19 42 41 H 0.96697 * 114.00392 * 179.97438 * 22 20 19 43 42 H 1.08000 * 120.06106 * 180.02562 * 23 19 18 44 43 H 1.07993 * 119.94122 * 179.97438 * 24 23 19 45 44 H 1.07994 * 119.96457 * 179.70531 * 25 13 12 46 45 H 1.08000 * 120.03349 * 180.27462 * 26 25 13 47 46 H 1.09006 * 109.58678 * 65.92855 * 27 7 6 48 47 H 1.08998 * 109.58935 * 186.35192 * 27 7 6 49 48 H 1.09000 * 109.49683 * 298.56551 * 28 4 2 50 49 H 1.08990 * 109.49660 * 58.63186 * 28 4 2 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 3.1850 -1.1935 -0.9280 6 6 3.9288 -2.5325 -0.9529 7 7 4.2579 -2.9164 0.4266 8 6 5.5254 -3.2172 0.7719 9 8 6.4257 -3.0702 -0.0321 10 6 5.8205 -3.7249 2.1252 11 6 4.9777 -4.6695 2.7182 12 6 5.2560 -5.1415 3.9805 13 6 6.3758 -4.6797 4.6668 14 7 6.6545 -5.1589 5.9419 15 6 7.8358 -4.6785 6.6629 16 6 7.9120 -5.3534 8.0082 17 6 7.2987 -4.7749 9.1053 18 6 7.3613 -5.3909 10.3384 19 6 8.0533 -6.5925 10.4799 20 8 8.8403 -8.5186 12.0231 21 8 7.5011 -6.7061 13.0083 22 6 8.6738 -7.1681 9.3724 23 6 8.5996 -6.5466 8.1427 24 6 7.2140 -3.7348 4.0811 25 6 6.9440 -3.2629 2.8170 26 6 3.1778 -2.9720 1.4211 27 6 2.4432 -1.6227 1.4207 28 1 1.3181 -2.1022 -0.3528 29 1 3.8524 -0.4133 -0.5621 30 1 2.8512 -0.9439 -1.9353 31 1 4.8463 -2.4301 -1.5324 32 1 3.2953 -3.2965 -1.4036 33 1 4.1096 -5.0291 2.1858 34 1 4.6055 -5.8716 4.4389 35 1 6.0692 -5.8147 6.3522 36 1 8.7321 -4.9117 6.0881 37 1 7.7633 -3.5997 6.8012 38 1 6.7665 -3.8415 8.9955 39 1 6.8790 -4.9404 11.1933 40 1 8.8351 -8.8741 12.9224 41 1 7.6053 -7.2110 13.8264 42 1 9.2110 -8.0992 9.4764 43 1 9.0804 -6.9915 7.2841 44 1 8.0792 -3.3749 4.6179 45 1 7.5971 -2.5332 2.3615 46 1 2.4822 -3.7699 1.1609 47 1 3.5995 -3.1596 2.4085 48 1 3.1177 -0.8384 1.7645 49 1 1.5812 -1.6783 2.0853 There are 71 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 71 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 REAL300018320924.mol2 50 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:48:01 Heat of formation + Delta-G solvation = 7.715777 kcal Electronic energy + Delta-G solvation = -33756.435321 eV Core-core repulsion = 28883.794288 eV Total energy + Delta-G solvation = -4872.641034 eV No. of doubly occupied orbitals = 71 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 370.176 amu Computer time = 6.04 seconds Orbital eigenvalues (eV) -40.87274 -40.41436 -39.08523 -37.67203 -36.19160 -36.01323 -32.89657 -32.53623 -32.43371 -32.25120 -31.96015 -31.86148 -31.24665 -30.67269 -29.24167 -26.58286 -25.32242 -23.97643 -23.49411 -22.85135 -22.50517 -21.85347 -20.73583 -19.22303 -18.20723 -17.75163 -17.21622 -16.91136 -16.71878 -16.30657 -15.98623 -15.75163 -15.03748 -14.96268 -14.93967 -14.61921 -14.56994 -14.40623 -14.33733 -14.25091 -14.03944 -13.87160 -13.70551 -13.52785 -13.45687 -13.02791 -12.91497 -12.78791 -12.56345 -12.41342 -12.21107 -11.98623 -11.57808 -11.35503 -11.16355 -10.75405 -10.63639 -10.52585 -10.49756 -10.43724 -10.31792 -9.93817 -9.77461 -9.56763 -9.36963 -9.17643 -8.42849 -7.84352 -7.58293 -7.47124 -6.90268 -5.71840 -2.50301 -0.34722 -0.10122 0.98831 1.19210 2.13663 2.87506 2.92747 3.22845 3.29977 3.46825 3.49895 3.69973 3.75069 3.83793 4.42536 4.53901 4.54731 4.63953 4.65584 4.68611 4.72464 4.83846 4.99850 5.07666 5.16166 5.17706 5.23835 5.28654 5.30710 5.37789 5.51052 5.63732 5.67644 5.77354 5.78902 5.88572 5.97962 6.03667 6.11504 6.20920 6.31486 6.37644 6.47348 6.54398 6.66888 6.80242 6.84653 7.00674 7.05945 7.09535 7.11710 7.21764 7.24178 7.66966 8.37196 10.61065 11.00360 Molecular weight = 370.18amu Principal moments of inertia in cm(-1) A = 0.016285 B = 0.001544 C = 0.001461 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1718.998314 B =18128.098117 C =19164.517924 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.703 6.703 2 C 0.496 3.504 3 O -0.696 6.696 4 C -0.154 4.154 5 C -0.108 4.108 6 C 0.111 3.889 7 N -0.599 5.599 8 C 0.561 3.439 9 O -0.550 6.550 10 C -0.178 4.178 11 C -0.038 4.038 12 C -0.198 4.198 13 C 0.230 3.770 14 N -0.743 5.743 15 C 0.164 3.836 16 C -0.098 4.098 17 C -0.055 4.055 18 C -0.109 4.109 19 C 0.326 3.674 20 O -0.672 6.672 21 O -0.669 6.669 22 C -0.109 4.109 23 C -0.056 4.056 24 C -0.204 4.204 25 C -0.017 4.017 26 C 0.101 3.899 27 C -0.111 4.111 28 H 0.061 0.939 29 H 0.071 0.929 30 H 0.066 0.934 31 H 0.087 0.913 32 H 0.063 0.937 33 H 0.131 0.869 34 H 0.126 0.874 35 H 0.403 0.597 36 H 0.082 0.918 37 H 0.083 0.917 38 H 0.170 0.830 39 H 0.175 0.825 40 H 0.335 0.665 41 H 0.335 0.665 42 H 0.175 0.825 43 H 0.169 0.831 44 H 0.126 0.874 45 H 0.130 0.870 46 H 0.067 0.933 47 H 0.088 0.912 48 H 0.066 0.934 49 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.260 -18.292 17.654 31.300 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 -0.620 6.620 2 C 0.332 3.668 3 O -0.612 6.612 4 C -0.175 4.175 5 C -0.146 4.146 6 C -0.011 4.011 7 N -0.331 5.331 8 C 0.351 3.649 9 O -0.430 6.430 10 C -0.183 4.183 11 C -0.057 4.057 12 C -0.220 4.220 13 C 0.127 3.873 14 N -0.374 5.374 15 C 0.040 3.960 16 C -0.098 4.098 17 C -0.073 4.073 18 C -0.126 4.126 19 C 0.315 3.685 20 O -0.502 6.502 21 O -0.498 6.498 22 C -0.127 4.127 23 C -0.074 4.074 24 C -0.226 4.226 25 C -0.037 4.037 26 C -0.021 4.021 27 C -0.149 4.149 28 H 0.079 0.921 29 H 0.090 0.910 30 H 0.084 0.916 31 H 0.106 0.894 32 H 0.081 0.919 33 H 0.149 0.851 34 H 0.144 0.856 35 H 0.238 0.762 36 H 0.100 0.900 37 H 0.101 0.899 38 H 0.187 0.813 39 H 0.192 0.808 40 H 0.170 0.830 41 H 0.170 0.830 42 H 0.192 0.808 43 H 0.186 0.814 44 H 0.144 0.856 45 H 0.148 0.852 46 H 0.085 0.915 47 H 0.106 0.894 48 H 0.084 0.916 49 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 18.612 -17.088 15.958 29.884 hybrid contribution -0.098 -1.658 2.387 2.908 sum 18.514 -18.746 18.345 32.105 Atomic orbital electron populations 1.90618 1.18218 1.90574 1.62574 1.18145 0.86065 0.86303 0.76305 1.90611 1.74013 1.34493 1.62095 1.22318 0.97227 1.03816 0.94183 1.21642 0.97268 0.95497 1.00238 1.21753 1.00451 0.97157 0.81705 1.48040 1.07262 1.66501 1.11280 1.18267 0.82222 0.77349 0.87110 1.90745 1.44957 1.54770 1.52498 1.19687 0.99057 1.03543 0.95966 1.21138 0.96981 0.93791 0.93836 1.20469 0.99133 1.05974 0.96444 1.17838 0.93139 0.91981 0.84326 1.44437 1.28791 1.48890 1.15277 1.20230 0.90070 0.98517 0.87138 1.20430 0.97484 0.95389 0.96494 1.21274 0.98413 1.00318 0.87298 1.21722 0.99365 0.92001 0.99530 1.28714 1.00992 0.85786 0.52967 1.93479 1.80125 1.49478 1.27071 1.93479 1.79913 1.47458 1.28982 1.21702 1.00489 1.03874 0.86620 1.21245 0.98383 0.93872 0.93918 1.20520 1.02416 1.02516 0.97163 1.20928 0.93892 0.96164 0.92669 1.22227 0.88977 0.98911 0.92017 1.21725 0.99591 0.95489 0.98091 0.92051 0.91041 0.91552 0.89438 0.91881 0.85118 0.85619 0.76176 0.89990 0.89905 0.81292 0.80752 0.83015 0.82967 0.80813 0.81401 0.85626 0.85190 0.91506 0.89408 0.91563 0.91209 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.70 -25.37 18.00 -20.23 -0.36 -25.73 16 2 C 0.50 16.21 6.99 36.00 0.25 16.46 16 3 O -0.70 -24.77 17.31 -20.23 -0.35 -25.12 16 4 C -0.15 -3.76 2.54 -91.73 -0.23 -3.99 16 5 C -0.11 -2.35 5.06 -26.61 -0.13 -2.48 16 6 C 0.11 1.95 6.44 -3.71 -0.02 1.93 16 7 N -0.60 -9.95 2.97 -173.73 -0.52 -10.47 16 8 C 0.56 9.27 7.29 -12.48 -0.09 9.18 16 9 O -0.55 -10.74 16.36 5.28 0.09 -10.65 16 10 C -0.18 -2.28 5.07 -104.95 -0.53 -2.81 16 11 C -0.04 -0.39 7.38 -39.23 -0.29 -0.68 16 12 C -0.20 -1.53 9.87 -39.45 -0.39 -1.92 16 13 C 0.23 1.55 6.65 -83.86 -0.56 0.99 16 14 N -0.74 -2.40 5.70 -59.81 -0.34 -2.75 16 15 C 0.16 0.20 5.02 -5.19 -0.03 0.17 16 16 C -0.10 -0.06 5.25 -104.52 -0.55 -0.61 16 17 C -0.05 -0.05 9.68 -39.63 -0.38 -0.43 16 18 C -0.11 -0.37 9.75 -39.25 -0.38 -0.75 16 19 C 0.33 1.98 9.80 -38.73 -0.38 1.60 16 20 O -0.67 -8.92 17.25 -57.73 -1.00 -9.92 16 21 O -0.67 -8.94 17.25 -57.73 -1.00 -9.93 16 22 C -0.11 -0.35 9.75 -39.25 -0.38 -0.73 16 23 C -0.06 -0.03 9.68 -39.63 -0.38 -0.42 16 24 C -0.20 -1.60 9.28 -39.44 -0.37 -1.97 16 25 C -0.02 -0.19 9.64 -39.23 -0.38 -0.57 16 26 C 0.10 1.53 4.96 -3.49 -0.02 1.52 16 27 C -0.11 -2.24 5.36 -26.38 -0.14 -2.38 16 28 H 0.06 1.43 8.14 -51.93 -0.42 1.01 16 29 H 0.07 1.70 7.92 -51.93 -0.41 1.29 16 30 H 0.07 1.43 8.14 -51.93 -0.42 1.01 16 31 H 0.09 1.54 7.00 -51.93 -0.36 1.18 16 32 H 0.06 0.99 8.14 -51.93 -0.42 0.57 16 33 H 0.13 1.23 6.73 -52.49 -0.35 0.88 16 34 H 0.13 0.70 8.06 -52.49 -0.42 0.28 16 35 H 0.40 0.87 8.47 -40.82 -0.35 0.53 16 36 H 0.08 0.06 7.88 -51.93 -0.41 -0.35 16 37 H 0.08 0.08 7.86 -51.93 -0.41 -0.33 16 38 H 0.17 -0.17 8.06 -52.49 -0.42 -0.59 16 39 H 0.18 0.64 7.77 -52.48 -0.41 0.24 16 40 H 0.33 3.57 8.90 45.56 0.41 3.98 16 41 H 0.34 3.60 8.90 45.56 0.41 4.00 16 42 H 0.17 0.59 7.77 -52.49 -0.41 0.18 16 43 H 0.17 -0.25 8.06 -52.49 -0.42 -0.67 16 44 H 0.13 0.67 6.70 -52.49 -0.35 0.32 16 45 H 0.13 1.46 8.06 -52.49 -0.42 1.04 16 46 H 0.07 0.90 8.13 -51.93 -0.42 0.47 16 47 H 0.09 1.13 4.81 -51.93 -0.25 0.88 16 48 H 0.07 1.44 8.14 -51.93 -0.42 1.02 16 49 H 0.07 1.39 8.14 -51.93 -0.42 0.97 16 LS Contribution 412.09 15.07 6.21 6.21 Total: -1.00 -48.58 412.09 -9.78 -58.36 By element: Atomic # 1 Polarization: 25.01 SS G_CDS: -7.12 Total: 17.89 kcal Atomic # 6 Polarization: 17.50 SS G_CDS: -5.39 Total: 12.11 kcal Atomic # 7 Polarization: -12.35 SS G_CDS: -0.86 Total: -13.21 kcal Atomic # 8 Polarization: -78.74 SS G_CDS: -2.62 Total: -81.36 kcal Total LS contribution 6.21 Total: 6.21 kcal Total: -48.58 -9.78 -58.36 kcal The number of atoms in the molecule is 49 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. REAL300018320924.mol2 50 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 66.076 kcal (2) G-P(sol) polarization free energy of solvation -48.580 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 17.496 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.780 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.360 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.716 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.04 seconds