Wall clock time and date at job start Fri Jan 17 2020 01:02:28 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 * 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 1.21922 * 1 3 3 O 1.21923 * 119.99890 * 2 1 4 4 C 1.50698 * 120.00029 * 180.02562 * 2 1 3 5 5 H 1.09000 * 109.47312 * 350.53497 * 4 2 1 6 6 C 1.53179 * 109.47287 * 230.52882 * 4 2 1 7 7 C 1.53152 * 108.88359 * 183.44368 * 6 4 2 8 8 C 1.52848 * 117.67707 * 268.50574 * 7 6 4 9 9 C 1.52803 * 117.74991 * 199.62600 * 7 6 4 10 10 C 1.53160 * 115.01033 * 53.93089 * 7 6 4 11 11 C 1.53174 * 108.87706 * 306.06380 * 10 7 6 12 12 C 1.52940 * 109.47492 * 110.54302 * 4 2 1 13 13 H 1.08997 * 109.35211 * 303.04638 * 12 4 2 14 14 N 1.46903 * 109.41028 * 62.86843 * 12 4 2 15 15 H 1.00896 * 109.46923 * 307.16540 * 14 12 4 16 16 H 1.00895 * 109.46752 * 67.16193 * 14 12 4 17 17 C 1.46896 * 109.46988 * 187.16510 * 14 12 4 18 18 C 1.50699 * 109.47087 * 173.66606 * 17 14 12 19 19 C 1.37954 * 120.06294 * 107.66876 * 18 17 14 20 20 C 1.38388 * 120.12396 * 179.97438 * 19 18 17 21 21 C 1.38351 * 120.24450 * 0.04183 * 20 19 18 22 22 C 1.37996 * 120.11986 * 359.97438 * 21 20 19 23 23 C 1.39373 * 119.87629 * 359.72944 * 22 21 20 24 Xx 1.57003 * 120.12153 * 180.27363 * 23 22 21 25 24 O 1.42000 * 120.00147 * 165.29798 * 24 23 22 26 25 O 1.41999 * 119.99773 * 345.30141 * 24 23 22 27 26 H 1.09004 * 109.56836 * 303.25909 * 6 4 2 28 27 H 1.09001 * 109.57442 * 63.49765 * 6 4 2 29 28 H 1.09003 * 117.50398 * 359.72035 * 8 7 6 30 29 H 1.08992 * 117.50789 * 144.77967 * 8 7 6 31 30 H 1.09006 * 117.50048 * 215.10906 * 9 7 6 32 31 H 1.08998 * 117.50419 * 0.14195 * 9 7 6 33 32 H 1.09005 * 109.57285 * 186.24408 * 10 7 6 34 33 H 1.09001 * 109.56858 * 65.88186 * 10 7 6 35 34 H 1.08999 * 109.47858 * 296.56535 * 11 10 7 36 35 H 1.09009 * 109.47414 * 176.56260 * 11 10 7 37 36 H 1.09007 * 109.47135 * 293.66630 * 17 14 12 38 37 H 1.09001 * 109.47128 * 53.66017 * 17 14 12 39 38 H 1.08000 * 119.93810 * 359.97289 * 19 18 17 40 39 H 1.07997 * 119.88028 * 180.02562 * 20 19 18 41 40 H 1.07997 * 119.93943 * 179.97438 * 21 20 19 42 41 H 1.07998 * 120.06377 * 180.02562 * 22 21 20 43 42 H 0.96696 * 114.00454 * 185.69773 * 25 24 23 44 43 H 0.96708 * 113.99582 * 180.02562 * 26 24 23 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 1.9727 -1.3051 -0.0006 5 1 1.2766 -2.1267 0.1680 6 6 3.0231 -1.2888 1.1142 7 6 3.8376 -2.5840 1.0468 8 6 3.3547 -3.7705 1.8807 9 6 4.6121 -3.0032 2.2955 10 6 4.4676 -2.8825 -0.3169 11 6 3.3721 -2.8492 -1.3869 12 6 2.6659 -1.4931 -1.3509 13 1 1.9230 -1.4502 -2.1473 14 7 3.6532 -0.4230 -1.5460 15 1 3.2092 0.4730 -1.4113 16 1 4.4022 -0.5308 -0.8786 17 6 4.1964 -0.5004 -2.9086 18 6 5.0908 0.6859 -3.1611 19 6 6.4588 0.5193 -3.2229 20 6 7.2812 1.6078 -3.4552 21 6 6.7373 2.8684 -3.6258 22 6 5.3702 3.0466 -3.5655 23 6 4.5368 1.9529 -3.3380 24 8 2.1195 1.0217 -3.3570 25 8 2.4332 3.4510 -3.1354 26 1 3.6854 -0.4336 0.9793 27 1 2.5271 -1.2172 2.0822 28 1 2.4576 -3.6301 2.4837 29 1 3.4889 -4.7678 1.4620 30 1 5.5735 -3.4959 2.1498 31 1 4.5422 -2.3582 3.1714 32 1 4.9293 -3.8698 -0.2976 33 1 5.2221 -2.1291 -0.5432 34 1 2.6489 -3.6409 -1.1914 35 1 3.8192 -3.0000 -2.3696 36 1 4.7722 -1.4195 -3.0186 37 1 3.3768 -0.4971 -3.6272 38 1 6.8888 -0.4624 -3.0898 39 1 8.3517 1.4728 -3.5032 40 1 7.3837 3.7144 -3.8064 41 1 4.9465 4.0310 -3.6992 42 1 1.1799 1.2467 -3.3968 43 1 1.4668 3.4707 -3.1054 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=WATER REAL300018538967.mol2 44 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 01:02:28 Heat of formation + Delta-G solvation = 80.210072 kcal Electronic energy + Delta-G solvation = -27440.782386 eV Core-core repulsion = 23610.179486 eV Total energy + Delta-G solvation = -3830.602900 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.41 seconds Orbital eigenvalues (eV) -42.99877 -40.95959 -39.37795 -38.90204 -35.19443 -35.06019 -33.14704 -32.89518 -32.54012 -32.31506 -32.08830 -28.71327 -27.47607 -24.98930 -24.05783 -23.40365 -22.92651 -22.69660 -20.32425 -19.95778 -19.62389 -18.55503 -17.36197 -17.07991 -16.98571 -16.62789 -16.53935 -16.05395 -15.99999 -15.76502 -15.52444 -15.31915 -15.07322 -14.88147 -14.62489 -14.44608 -14.24087 -13.96953 -13.55825 -13.37961 -12.99783 -12.89962 -12.77115 -12.43441 -12.31763 -12.17240 -11.86818 -11.37305 -11.20084 -10.97701 -10.79776 -10.76797 -10.61743 -10.56102 -10.41657 -10.18133 -9.63066 -6.60845 -2.97764 -0.83337 -0.47206 1.09554 1.98693 2.33964 2.58321 2.67138 2.73237 2.95075 3.16603 3.19263 3.33310 3.41545 3.60392 3.64872 3.66829 3.69086 3.79344 3.81762 3.87959 3.99847 4.05216 4.10428 4.17479 4.21060 4.33815 4.42268 4.47862 4.58443 4.64570 4.71897 4.78139 4.82878 4.84466 4.88580 4.91840 4.93693 5.07253 5.09257 5.20037 5.20660 5.29364 5.35647 6.14304 6.36211 7.92382 8.10496 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.742 6.742 2 C 0.467 3.533 3 O -0.711 6.711 4 C -0.155 4.155 5 H 0.088 0.912 6 C -0.071 4.071 7 C -0.131 4.131 8 C -0.185 4.185 9 C -0.162 4.162 10 C -0.088 4.088 11 C -0.127 4.127 12 C 0.075 3.925 13 H 0.111 0.889 14 N -0.499 5.499 15 H 0.427 0.573 16 H 0.424 0.576 17 C 0.039 3.961 18 C -0.130 4.130 19 C -0.021 4.021 20 C -0.082 4.082 21 C -0.035 4.035 22 C -0.133 4.133 23 C 0.311 3.689 24 O -0.708 6.708 25 O -0.754 6.754 26 H 0.074 0.926 27 H 0.039 0.961 28 H 0.065 0.935 29 H 0.117 0.883 30 H 0.126 0.874 31 H 0.077 0.923 32 H 0.116 0.884 33 H 0.106 0.894 34 H 0.097 0.903 35 H 0.141 0.859 36 H 0.216 0.784 37 H 0.136 0.864 38 H 0.245 0.755 39 H 0.216 0.784 40 H 0.203 0.797 41 H 0.160 0.840 42 H 0.332 0.668 43 H 0.325 0.675 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.553 -10.740 -9.655 31.997 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 -0.660 6.660 2 C 0.306 3.694 3 O -0.628 6.628 4 C -0.176 4.176 5 H 0.107 0.893 6 C -0.109 4.109 7 C -0.131 4.131 8 C -0.222 4.222 9 C -0.199 4.199 10 C -0.125 4.125 11 C -0.165 4.165 12 C -0.029 4.029 13 H 0.129 0.871 14 N -0.002 5.002 15 H 0.269 0.731 16 H 0.260 0.740 17 C -0.082 4.082 18 C -0.130 4.130 19 C -0.038 4.038 20 C -0.098 4.098 21 C -0.052 4.052 22 C -0.151 4.151 23 C 0.304 3.696 24 O -0.540 6.540 25 O -0.584 6.584 26 H 0.092 0.908 27 H 0.058 0.942 28 H 0.084 0.916 29 H 0.135 0.865 30 H 0.144 0.856 31 H 0.096 0.904 32 H 0.134 0.866 33 H 0.124 0.876 34 H 0.116 0.884 35 H 0.159 0.841 36 H 0.232 0.768 37 H 0.154 0.846 38 H 0.261 0.739 39 H 0.233 0.767 40 H 0.220 0.780 41 H 0.177 0.823 42 H 0.168 0.832 43 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 29.716 -10.758 -9.849 33.103 hybrid contribution -4.203 1.644 0.912 4.604 sum 25.513 -9.114 -8.937 28.528 Atomic orbital electron populations 1.90712 1.21406 1.91418 1.62440 1.19296 0.86217 0.88536 0.75320 1.90573 1.73115 1.36442 1.62696 1.22388 0.99092 1.00461 0.95620 0.89342 1.21017 0.95582 0.97398 0.96861 1.21566 1.02476 0.93992 0.95047 1.23094 0.98265 0.97081 1.03794 1.23083 0.96860 1.02877 0.97074 1.21470 0.96436 1.05976 0.88649 1.22255 0.99661 0.91299 1.03256 1.22714 0.91993 0.89357 0.98883 0.87074 1.44670 1.18251 1.21158 1.16148 0.73138 0.73992 1.22886 1.01651 1.00384 0.83255 1.20778 0.94451 0.89553 1.08258 1.22400 0.83149 1.04851 0.93365 1.22567 1.05004 0.90028 0.92245 1.22145 0.86359 1.02327 0.94416 1.22236 0.91396 1.00550 1.00893 1.29248 0.35025 0.95499 1.09834 1.92959 1.24958 1.37158 1.98929 1.93316 1.22169 1.43265 1.99661 0.90780 0.94225 0.91596 0.86509 0.85572 0.90394 0.86579 0.87603 0.88408 0.84134 0.76759 0.84623 0.73933 0.76679 0.78017 0.82262 0.83170 0.84065 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -0.74 -34.21 17.99 19.05 0.34 -33.87 16 2 C 0.47 14.90 6.72 71.24 0.48 15.38 16 3 O -0.71 -25.01 15.29 19.05 0.29 -24.71 16 4 C -0.15 -1.61 2.41 -11.50 -0.03 -1.64 16 5 H 0.09 1.19 8.13 -2.39 -0.02 1.17 16 6 C -0.07 -0.29 4.40 30.70 0.13 -0.15 16 7 C -0.13 1.00 1.97 -52.19 -0.10 0.89 16 8 C -0.19 0.76 9.93 30.55 0.30 1.06 16 9 C -0.16 1.15 9.99 30.54 0.31 1.46 16 10 C -0.09 1.77 5.24 30.71 0.16 1.93 16 11 C -0.13 2.30 5.19 30.63 0.16 2.46 16 12 C 0.07 -0.39 2.21 44.88 0.10 -0.30 16 13 H 0.11 -0.06 7.96 -2.39 -0.02 -0.07 16 14 N -0.50 5.36 1.15 -495.77 -0.57 4.78 16 15 H 0.43 1.43 4.22 -89.70 -0.38 1.05 16 16 H 0.42 -8.07 5.05 -89.70 -0.45 -8.52 16 17 C 0.04 -0.78 4.30 85.56 0.37 -0.41 16 18 C -0.13 2.50 5.44 -19.65 -0.11 2.39 16 19 C -0.02 0.65 9.66 22.24 0.21 0.86 16 20 C -0.08 2.45 10.04 22.33 0.22 2.67 16 21 C -0.04 0.79 10.03 22.24 0.22 1.01 16 22 C -0.13 1.32 9.77 22.49 0.22 1.54 16 23 C 0.31 -1.57 9.38 22.82 0.21 -1.36 16 24 O -0.71 -10.20 12.72 -127.47 -1.62 -11.82 16 25 O -0.75 -19.64 17.35 -127.47 -2.21 -21.85 16 26 H 0.07 0.15 6.71 -2.38 -0.02 0.13 16 27 H 0.04 0.48 8.10 -2.39 -0.02 0.46 16 28 H 0.07 0.15 8.14 -2.39 -0.02 0.13 16 29 H 0.12 -0.95 8.14 -2.39 -0.02 -0.97 16 30 H 0.13 -1.59 8.14 -2.38 -0.02 -1.61 16 31 H 0.08 -0.23 8.14 -2.39 -0.02 -0.25 16 32 H 0.12 -2.69 8.09 -2.38 -0.02 -2.71 16 33 H 0.11 -3.03 6.63 -2.39 -0.02 -3.05 16 34 H 0.10 -1.39 8.14 -2.39 -0.02 -1.41 16 35 H 0.14 -3.99 6.73 -2.38 -0.02 -4.01 16 36 H 0.22 -7.73 6.51 -2.38 -0.02 -7.75 16 37 H 0.14 -1.67 5.75 -2.39 -0.01 -1.68 16 38 H 0.24 -10.51 7.98 -2.91 -0.02 -10.53 16 39 H 0.22 -8.10 8.06 -2.91 -0.02 -8.12 16 40 H 0.20 -5.58 8.06 -2.91 -0.02 -5.61 16 41 H 0.16 -0.68 7.86 -2.91 -0.02 -0.70 16 42 H 0.33 6.94 8.92 -74.06 -0.66 6.28 16 43 H 0.33 8.86 8.91 -74.05 -0.66 8.20 16 Total: 0.00 -95.84 335.56 -3.40 -99.24 By element: Atomic # 1 Polarization: -37.07 SS G_CDS: -2.50 Total: -39.57 kcal Atomic # 6 Polarization: 24.94 SS G_CDS: 2.87 Total: 27.81 kcal Atomic # 7 Polarization: 5.36 SS G_CDS: -0.57 Total: 4.78 kcal Atomic # 8 Polarization: -89.06 SS G_CDS: -3.20 Total: -92.26 kcal Total: -95.84 -3.40 -99.24 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. REAL300018538967.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 179.447 kcal (2) G-P(sol) polarization free energy of solvation -95.838 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.610 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.399 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.237 kcal (6) G-S(sol) free energy of system = (1) + (5) 80.210 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.41 seconds