Wall clock time and date at job start Fri Jan 17 2020 01:12:58 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= 0 * 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 C 1.52996 * 1 3 3 C 1.53005 * 109.47214 * 2 1 4 4 C 1.50694 * 109.47395 * 119.99627 * 2 1 3 5 5 C 1.38242 * 120.00124 * 119.99680 * 4 2 1 6 6 C 1.38235 * 119.99995 * 180.02562 * 5 4 2 7 7 C 1.38232 * 120.00015 * 359.97438 * 6 5 4 8 8 C 1.50708 * 119.99735 * 179.97438 * 7 6 5 9 9 N 1.46902 * 109.46972 * 140.00468 * 8 7 6 10 10 H 1.00901 * 109.47186 * 64.99544 * 9 8 7 11 11 H 1.00902 * 109.46701 * 304.99533 * 9 8 7 12 12 C 1.46901 * 109.46784 * 184.99996 * 9 8 7 13 13 C 1.50701 * 109.46921 * 179.97438 * 12 9 8 14 14 C 1.38363 * 119.87913 * 269.72394 * 13 12 9 15 15 C 1.37980 * 120.12267 * 179.76817 * 14 13 12 16 16 C 1.39386 * 119.87480 * 0.52534 * 15 14 13 17 Xx 1.56997 * 120.12181 * 179.70578 * 16 15 14 18 17 O 1.42002 * 119.99973 * 180.02562 * 17 16 15 19 18 O 1.41998 * 119.99850 * 0.02562 * 17 16 15 20 19 C 1.39394 * 119.75757 * 359.72940 * 16 15 14 21 20 C 1.37974 * 119.87732 * 359.97438 * 20 16 15 22 21 C 1.50698 * 109.46939 * 260.00060 * 8 7 6 23 22 O 1.21918 * 120.00301 * 250.00172 * 22 8 7 24 23 O 1.21922 * 119.99928 * 70.00201 * 22 8 7 25 24 C 1.38231 * 120.00148 * 0.25621 * 7 6 5 26 25 C 1.38232 * 120.00093 * 359.49143 * 25 7 6 27 26 H 1.09001 * 109.47122 * 180.02562 * 1 2 3 28 27 H 1.09009 * 109.46838 * 300.00354 * 1 2 3 29 28 H 1.08995 * 109.47406 * 59.99906 * 1 2 3 30 29 H 1.09003 * 109.47425 * 239.99948 * 2 1 3 31 30 H 1.09002 * 109.47190 * 180.02562 * 3 2 1 32 31 H 1.09000 * 109.46658 * 299.99718 * 3 2 1 33 32 H 1.08995 * 109.47522 * 59.99998 * 3 2 1 34 33 H 1.08004 * 119.99597 * 0.02562 * 5 4 2 35 34 H 1.08000 * 119.99425 * 179.97438 * 6 5 4 36 35 H 1.09000 * 109.46880 * 20.00072 * 8 7 6 37 36 H 1.09002 * 109.47401 * 59.99682 * 12 9 8 38 37 H 1.09001 * 109.46874 * 299.99694 * 12 9 8 39 38 H 1.08002 * 119.93846 * 0.02562 * 14 13 12 40 39 H 1.07998 * 120.06028 * 180.23421 * 15 14 13 41 40 H 0.96705 * 113.99552 * 179.97438 * 18 17 16 42 41 H 0.96705 * 113.99871 * 179.97438 * 19 17 16 43 42 H 1.08005 * 120.06034 * 180.02562 * 20 16 15 44 43 H 1.07995 * 119.93903 * 180.02562 * 21 20 16 45 44 H 1.08000 * 119.99985 * 179.71998 * 25 7 6 46 45 H 1.07998 * 120.00612 * 180.23007 * 26 25 7 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 2.0400 1.4425 0.0000 4 6 2.0323 -0.7103 1.2304 5 6 2.8271 -1.8343 1.1037 6 6 3.2875 -2.4861 2.2324 7 6 2.9536 -2.0137 3.4879 8 6 3.4551 -2.7248 4.7184 9 7 3.8456 -1.7348 5.7310 10 1 3.0303 -1.2224 6.0324 11 1 4.5173 -1.0949 5.3342 12 6 4.4451 -2.4224 6.8824 13 6 4.8463 -1.4068 7.9210 14 6 6.1143 -0.8541 7.8908 15 6 6.4853 0.0798 8.8364 16 6 5.5836 0.4580 9.8297 17 8 5.0815 1.8980 11.9238 18 8 7.3008 2.0879 10.8809 19 6 4.3092 -0.1060 9.8584 20 6 3.9468 -1.0343 8.9043 21 6 2.3629 -3.6041 5.2706 22 8 1.8216 -3.3150 6.3240 23 8 2.0206 -4.6047 4.6638 24 6 2.1550 -0.8926 3.6147 25 6 1.6989 -0.2377 2.4860 26 1 -0.3633 -1.0277 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 1.8934 -0.5138 -0.8900 30 1 3.1300 1.4425 -0.0005 31 1 1.6767 1.9563 -0.8900 32 1 1.6767 1.9564 0.8899 33 1 3.0882 -2.2031 0.1227 34 1 3.9080 -3.3645 2.1332 35 1 4.3180 -3.3376 4.4576 36 1 5.3259 -2.9760 6.5568 37 1 3.7194 -3.1137 7.3109 38 1 6.8137 -1.1511 7.1233 39 1 7.4741 0.5134 8.8097 40 1 5.4292 2.5530 12.5445 41 1 7.4658 2.7279 11.5869 42 1 3.6065 0.1839 10.6257 43 1 2.9595 -1.4716 8.9253 44 1 1.8905 -0.5262 4.5956 45 1 1.0780 0.6404 2.5850 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=0 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 REAL300018586632.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:12:58 Heat of formation + Delta-G solvation = 104.985038 kcal Electronic energy + Delta-G solvation = -27792.615795 eV Core-core repulsion = 23706.634936 eV Total energy + Delta-G solvation = -4085.980858 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 1.09 seconds Orbital eigenvalues (eV) -43.01371 -41.30267 -40.25236 -38.52233 -36.69013 -34.63633 -33.99755 -33.36190 -33.14608 -32.58574 -32.19773 -31.69322 -28.26044 -28.19414 -27.38656 -24.88980 -24.44414 -23.69599 -23.22889 -21.42454 -21.10460 -19.87629 -19.50299 -18.02064 -17.67254 -17.33796 -17.07335 -16.82900 -16.50316 -16.47245 -15.74122 -15.68681 -15.63913 -15.39367 -15.09429 -15.03727 -15.00495 -14.81764 -14.67525 -14.45952 -14.41041 -14.23775 -13.95057 -13.58396 -13.22434 -13.17795 -13.08363 -12.51730 -12.24215 -11.89224 -11.76919 -11.43026 -11.28156 -11.24174 -11.21466 -10.25941 -10.14334 -10.06032 -9.96033 -9.80751 -9.33689 -6.39131 -3.25185 -1.30977 -0.91944 -0.11752 0.18579 0.51447 1.39560 1.91955 2.25850 2.39477 2.53870 2.55390 2.66398 2.74450 2.88068 2.92637 3.08475 3.24191 3.44486 3.55270 3.59338 3.64810 3.69886 3.79284 3.87435 3.89318 3.92549 3.93584 4.03617 4.10429 4.15532 4.21958 4.29595 4.35656 4.36849 4.46717 4.58183 4.68150 4.73638 4.78765 4.84450 4.92902 5.08632 5.15853 5.19986 5.23025 5.49195 5.72933 6.36791 6.55446 8.16478 8.42376 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C -0.061 4.061 3 C -0.145 4.145 4 C -0.061 4.061 5 C -0.110 4.110 6 C -0.080 4.080 7 C -0.109 4.109 8 C -0.006 4.006 9 N -0.482 5.482 10 H 0.427 0.573 11 H 0.410 0.590 12 C 0.041 3.959 13 C -0.141 4.141 14 C -0.056 4.056 15 C -0.110 4.110 16 C 0.328 3.672 17 O -0.648 6.648 18 O -0.655 6.655 19 C -0.107 4.107 20 C -0.044 4.044 21 C 0.500 3.500 22 O -0.669 6.669 23 O -0.624 6.624 24 C -0.118 4.118 25 C -0.106 4.106 26 H 0.059 0.941 27 H 0.057 0.943 28 H 0.061 0.939 29 H 0.081 0.919 30 H 0.056 0.944 31 H 0.061 0.939 32 H 0.057 0.943 33 H 0.130 0.870 34 H 0.131 0.869 35 H 0.140 0.860 36 H 0.137 0.863 37 H 0.167 0.833 38 H 0.170 0.830 39 H 0.178 0.822 40 H 0.341 0.659 41 H 0.341 0.659 42 H 0.180 0.820 43 H 0.180 0.820 44 H 0.118 0.882 45 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.983 5.480 -4.533 9.968 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 -0.204 4.204 2 C -0.080 4.080 3 C -0.202 4.202 4 C -0.061 4.061 5 C -0.128 4.128 6 C -0.098 4.098 7 C -0.110 4.110 8 C -0.111 4.111 9 N 0.027 4.973 10 H 0.261 0.739 11 H 0.241 0.759 12 C -0.081 4.081 13 C -0.142 4.142 14 C -0.074 4.074 15 C -0.127 4.127 16 C 0.316 3.684 17 O -0.477 6.477 18 O -0.485 6.485 19 C -0.124 4.124 20 C -0.062 4.062 21 C 0.329 3.671 22 O -0.585 6.585 23 O -0.532 6.532 24 C -0.137 4.137 25 C -0.124 4.124 26 H 0.078 0.922 27 H 0.076 0.924 28 H 0.081 0.919 29 H 0.099 0.901 30 H 0.075 0.925 31 H 0.080 0.920 32 H 0.076 0.924 33 H 0.148 0.852 34 H 0.149 0.851 35 H 0.157 0.843 36 H 0.155 0.845 37 H 0.184 0.816 38 H 0.187 0.813 39 H 0.195 0.805 40 H 0.178 0.822 41 H 0.177 0.823 42 H 0.197 0.803 43 H 0.197 0.803 44 H 0.136 0.864 45 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 6.287 3.852 -5.383 9.129 hybrid contribution 0.833 2.037 1.444 2.632 sum 7.120 5.889 -3.938 10.044 Atomic orbital electron populations 1.21882 0.93788 1.02481 1.02294 1.20215 0.96431 0.96192 0.95139 1.21868 1.01151 0.94839 1.02342 1.20058 0.95942 0.95074 0.94991 1.21152 0.97623 0.95161 0.98890 1.20933 0.99131 0.98743 0.91042 1.19184 1.02161 0.96738 0.92909 1.24268 1.07901 0.91223 0.87743 1.44132 1.19161 1.18093 1.15950 0.73894 0.75946 1.22585 1.05035 0.95633 0.84815 1.20097 0.95289 0.99790 0.98976 1.21215 0.95869 0.93122 0.97201 1.21651 1.03321 0.96997 0.90752 1.28962 0.90572 0.75612 0.73276 1.93456 1.37618 1.65012 1.51604 1.93447 1.39022 1.65057 1.50939 1.21766 0.94825 0.94921 1.00923 1.21455 1.01383 0.93093 0.90258 1.17848 0.81125 0.83532 0.84611 1.90808 1.60583 1.78513 1.28644 1.90916 1.66999 1.29764 1.65512 1.20811 0.97869 0.96016 0.98965 1.20928 0.99683 1.00240 0.91535 0.92222 0.92354 0.91949 0.90063 0.92501 0.91965 0.92403 0.85227 0.85095 0.84284 0.84498 0.81586 0.81280 0.80481 0.82247 0.82339 0.80314 0.80305 0.86386 0.85387 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.15 0.22 9.01 37.16 0.33 0.55 16 2 C -0.06 0.12 3.09 -91.77 -0.28 -0.16 16 3 C -0.14 0.41 9.01 37.16 0.33 0.74 16 4 C -0.06 0.08 4.78 -104.62 -0.50 -0.42 16 5 C -0.11 0.14 9.67 -39.58 -0.38 -0.25 16 6 C -0.08 0.11 9.67 -39.58 -0.38 -0.27 16 7 C -0.11 0.27 4.83 -104.62 -0.51 -0.24 16 8 C -0.01 0.02 2.52 -70.01 -0.18 -0.15 16 9 N -0.48 5.16 1.26 -110.45 -0.14 5.02 16 10 H 0.43 -4.49 6.60 -39.29 -0.26 -4.75 16 11 H 0.41 -6.24 8.59 -39.29 -0.34 -6.58 16 12 C 0.04 -0.44 5.12 -4.97 -0.03 -0.46 16 13 C -0.14 1.48 5.36 -104.53 -0.56 0.92 16 14 C -0.06 0.59 9.68 -39.63 -0.38 0.21 16 15 C -0.11 0.71 9.75 -39.25 -0.38 0.33 16 16 C 0.33 -0.94 9.80 -38.72 -0.38 -1.32 16 17 O -0.65 -3.56 17.25 -57.73 -1.00 -4.55 16 18 O -0.66 -3.44 17.25 -57.73 -1.00 -4.43 16 19 C -0.11 0.58 9.75 -39.25 -0.38 0.20 16 20 C -0.04 0.37 9.68 -39.63 -0.38 -0.01 16 21 C 0.50 2.78 6.70 36.00 0.24 3.02 16 22 O -0.67 -4.77 15.23 -20.22 -0.31 -5.07 16 23 O -0.62 -7.80 18.00 -20.23 -0.36 -8.16 16 24 C -0.12 0.34 9.30 -39.59 -0.37 -0.03 16 25 C -0.11 0.21 8.71 -39.58 -0.34 -0.14 16 26 H 0.06 -0.02 8.14 -51.93 -0.42 -0.45 16 27 H 0.06 -0.09 7.39 -51.92 -0.38 -0.48 16 28 H 0.06 -0.12 8.14 -51.93 -0.42 -0.54 16 29 H 0.08 -0.18 7.88 -51.93 -0.41 -0.59 16 30 H 0.06 -0.16 8.14 -51.93 -0.42 -0.58 16 31 H 0.06 -0.18 8.14 -51.93 -0.42 -0.60 16 32 H 0.06 -0.17 7.39 -51.93 -0.38 -0.56 16 33 H 0.13 -0.32 7.95 -52.48 -0.42 -0.74 16 34 H 0.13 -0.31 8.04 -52.49 -0.42 -0.73 16 35 H 0.14 -0.86 7.95 -51.93 -0.41 -1.27 16 36 H 0.14 -1.81 8.05 -51.93 -0.42 -2.23 16 37 H 0.17 -1.12 5.96 -51.93 -0.31 -1.43 16 38 H 0.17 -2.39 8.06 -52.49 -0.42 -2.81 16 39 H 0.18 -1.05 7.77 -52.49 -0.41 -1.46 16 40 H 0.34 1.07 8.90 45.56 0.41 1.47 16 41 H 0.34 1.02 8.90 45.56 0.41 1.43 16 42 H 0.18 -0.81 7.77 -52.48 -0.41 -1.22 16 43 H 0.18 -1.65 8.06 -52.49 -0.42 -2.08 16 44 H 0.12 -0.64 6.75 -52.49 -0.35 -1.00 16 45 H 0.13 -0.40 7.10 -52.49 -0.37 -0.77 16 LS Contribution 377.10 15.07 5.68 5.68 Total: 0.00 -28.29 377.10 -8.67 -36.96 By element: Atomic # 1 Polarization: -20.95 SS G_CDS: -7.02 Total: -27.97 kcal Atomic # 6 Polarization: 7.05 SS G_CDS: -4.53 Total: 2.52 kcal Atomic # 7 Polarization: 5.16 SS G_CDS: -0.14 Total: 5.02 kcal Atomic # 8 Polarization: -19.56 SS G_CDS: -2.66 Total: -22.22 kcal Total LS contribution 5.68 Total: 5.68 kcal Total: -28.29 -8.67 -36.96 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. REAL300018586632.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 141.948 kcal (2) G-P(sol) polarization free energy of solvation -28.289 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 113.658 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.673 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.963 kcal (6) G-S(sol) free energy of system = (1) + (5) 104.985 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.09 seconds