Wall clock time and date at job start Thu Jan 16 2020 22:49:05 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 C 2 2 C 1.50703 * 1 3 3 C 1.38231 * 119.99837 * 2 1 4 4 C 1.38242 * 119.99848 * 179.97438 * 3 2 1 5 5 C 1.50703 * 119.99844 * 179.97438 * 4 3 2 6 6 N 1.46902 * 109.46814 * 220.00367 * 5 4 3 7 7 H 1.00901 * 109.47186 * 54.99797 * 6 5 4 8 8 H 1.00902 * 109.46701 * 294.99786 * 6 5 4 9 9 C 1.46901 * 109.46784 * 175.00249 * 6 5 4 10 10 C 1.50701 * 109.46921 * 179.97438 * 9 6 5 11 11 C 1.37946 * 120.06395 * 260.00101 * 10 9 6 12 12 C 1.38392 * 120.12466 * 179.97438 * 11 10 9 13 13 C 1.38349 * 120.24266 * 0.03966 * 12 11 10 14 14 C 1.37999 * 120.12253 * 359.97438 * 13 12 11 15 15 C 1.39372 * 119.87434 * 359.72249 * 14 13 12 16 Xx 1.57004 * 120.11997 * 180.27632 * 15 14 13 17 16 O 1.41994 * 119.99555 * 180.27568 * 16 15 14 18 17 O 1.42001 * 119.99945 * 0.27363 * 16 15 14 19 18 C 1.50697 * 109.46749 * 100.00270 * 5 4 3 20 19 O 1.21922 * 119.99738 * 269.99454 * 19 5 4 21 20 O 1.21925 * 120.00091 * 90.00403 * 19 5 4 22 21 C 1.38230 * 120.00093 * 0.25578 * 4 3 2 23 22 C 1.38239 * 119.99881 * 359.49113 * 22 4 3 24 23 C 1.50700 * 120.00364 * 180.25238 * 23 22 4 25 24 C 1.38229 * 119.99803 * 179.97438 * 2 1 3 26 25 H 1.09005 * 109.46894 * 90.00382 * 1 2 3 27 26 H 1.09000 * 109.47247 * 209.99956 * 1 2 3 28 27 H 1.08999 * 109.47236 * 330.00268 * 1 2 3 29 28 H 1.08005 * 120.00117 * 359.97438 * 3 2 1 30 29 H 1.09002 * 109.47083 * 340.00055 * 5 4 3 31 30 H 1.09002 * 109.47401 * 59.99682 * 9 6 5 32 31 H 1.09001 * 109.46874 * 299.99694 * 9 6 5 33 32 H 1.08006 * 119.93798 * 359.96871 * 11 10 9 34 33 H 1.07991 * 119.87836 * 180.02562 * 12 11 10 35 34 H 1.08005 * 119.93740 * 179.97438 * 13 12 11 36 35 H 1.07994 * 120.05949 * 180.02562 * 14 13 12 37 36 H 0.96701 * 113.99755 * 180.02562 * 17 16 15 38 37 H 0.96696 * 113.99876 * 179.97438 * 18 16 15 39 38 H 1.07997 * 120.00034 * 179.72556 * 22 4 3 40 39 H 1.09006 * 109.46744 * 270.23483 * 24 23 22 41 40 H 1.08994 * 109.46686 * 30.23009 * 24 23 22 42 41 H 1.08997 * 109.47055 * 150.23478 * 24 23 22 43 42 H 1.07998 * 120.00394 * 0.02562 * 25 2 1 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 1.5070 0.0000 0.0000 3 6 2.1982 1.1971 0.0000 4 6 3.5806 1.1971 0.0005 5 6 4.3341 2.5023 0.0000 6 7 5.4980 2.3953 -0.8899 7 1 5.1944 2.1055 -1.8075 8 1 6.1436 1.7145 -0.5186 9 6 6.1640 3.7012 -0.9840 10 6 7.3584 3.5913 -1.8964 11 6 8.6248 3.4628 -1.3646 12 6 9.7225 3.3612 -2.2012 13 6 9.5568 3.3888 -3.5745 14 6 8.2946 3.5173 -4.1174 15 6 7.1851 3.6136 -3.2795 16 8 4.6177 3.8572 -3.0349 17 8 5.5722 3.7761 -5.3002 18 6 4.7983 2.8148 1.3991 19 8 4.0856 3.4613 2.1478 20 8 5.8868 2.4213 1.7825 21 6 4.2717 0.0001 -0.0043 22 6 3.5806 -1.1971 0.0010 23 6 4.3340 -2.5023 0.0015 24 6 2.1981 -1.1971 0.0005 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3634 -0.8900 0.5138 27 1 -0.3634 0.8900 0.5138 28 1 1.6581 2.1325 -0.0004 29 1 3.6795 3.2996 -0.3523 30 1 6.4920 4.0142 0.0072 31 1 5.4665 4.4367 -1.3850 32 1 8.7598 3.4415 -0.2932 33 1 10.7120 3.2604 -1.7806 34 1 10.4170 3.3095 -4.2228 35 1 8.1665 3.5382 -5.1895 36 1 3.7753 3.9392 -3.5026 37 1 4.6514 3.8647 -5.5817 38 1 5.3517 0.0001 -0.0083 39 1 4.5157 -2.8172 -1.0261 40 1 5.2864 -2.3717 0.5153 41 1 3.7449 -3.2617 0.5156 42 1 1.6582 -2.1324 0.0005 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018010668.mol2 43 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 22:49:05 Heat of formation + Delta-G solvation = 86.352459 kcal Electronic energy + Delta-G solvation = -27065.844208 eV Core-core repulsion = 23134.593000 eV Total energy + Delta-G solvation = -3931.251208 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 1.69 seconds Orbital eigenvalues (eV) -42.72193 -41.00814 -40.05451 -38.85156 -35.34926 -34.69737 -34.56329 -33.22770 -32.91322 -32.62454 -32.18197 -29.03320 -28.03831 -27.97866 -27.08581 -24.11679 -23.28227 -22.60037 -21.88426 -21.10540 -19.68851 -18.79551 -17.95027 -17.52503 -17.10706 -17.04581 -16.59173 -16.36137 -16.09172 -15.99067 -15.79113 -15.44354 -15.12792 -14.99206 -14.90334 -14.59619 -14.47332 -14.10548 -14.03557 -13.81850 -13.78485 -13.45085 -13.36734 -12.89383 -12.81590 -12.68540 -12.22291 -12.09701 -11.38091 -11.28096 -10.86040 -10.81786 -10.74992 -10.59157 -10.49003 -10.18194 -9.67605 -9.59711 -6.61833 -3.11744 -0.88513 -0.51939 0.01237 0.22533 0.96547 1.92074 2.21313 2.34471 2.56938 2.63424 2.84855 3.04633 3.14247 3.21234 3.46609 3.55568 3.61164 3.71289 3.73158 3.80943 3.88659 3.92293 4.04874 4.17542 4.26804 4.28412 4.37618 4.41506 4.44066 4.55224 4.57129 4.72024 4.78266 4.80178 4.83382 4.89822 4.92072 5.09085 5.13254 5.21298 5.24024 5.42765 5.51002 5.87007 6.34902 6.52790 7.59106 7.81230 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.084 4.084 3 C -0.118 4.118 4 C -0.106 4.106 5 C 0.040 3.960 6 N -0.458 5.458 7 H 0.432 0.568 8 H 0.429 0.571 9 C 0.051 3.949 10 C -0.123 4.123 11 C -0.039 4.039 12 C -0.080 4.080 13 C -0.025 4.025 14 C -0.113 4.113 15 C 0.329 3.671 16 O -0.730 6.730 17 O -0.727 6.727 18 C 0.492 3.508 19 O -0.702 6.702 20 O -0.685 6.685 21 C -0.131 4.131 22 C -0.079 4.079 23 C -0.116 4.116 24 C -0.121 4.121 25 H 0.085 0.915 26 H 0.078 0.922 27 H 0.065 0.935 28 H 0.124 0.876 29 H 0.138 0.862 30 H 0.140 0.860 31 H 0.148 0.852 32 H 0.201 0.799 33 H 0.207 0.793 34 H 0.213 0.787 35 H 0.179 0.821 36 H 0.341 0.659 37 H 0.336 0.664 38 H 0.143 0.857 39 H 0.089 0.911 40 H 0.075 0.925 41 H 0.074 0.926 42 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.584 -4.826 -11.011 17.404 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 -0.174 4.174 2 C -0.084 4.084 3 C -0.137 4.137 4 C -0.106 4.106 5 C -0.068 4.068 6 N 0.045 4.955 7 H 0.269 0.731 8 H 0.264 0.736 9 C -0.071 4.071 10 C -0.124 4.124 11 C -0.056 4.056 12 C -0.097 4.097 13 C -0.042 4.042 14 C -0.131 4.131 15 C 0.322 3.678 16 O -0.563 6.563 17 O -0.558 6.558 18 C 0.326 3.674 19 O -0.616 6.616 20 O -0.601 6.601 21 C -0.149 4.149 22 C -0.079 4.079 23 C -0.172 4.172 24 C -0.139 4.139 25 H 0.103 0.897 26 H 0.097 0.903 27 H 0.084 0.916 28 H 0.142 0.858 29 H 0.156 0.844 30 H 0.158 0.842 31 H 0.165 0.835 32 H 0.218 0.782 33 H 0.224 0.776 34 H 0.230 0.770 35 H 0.196 0.804 36 H 0.179 0.821 37 H 0.171 0.829 38 H 0.160 0.840 39 H 0.107 0.893 40 H 0.094 0.906 41 H 0.093 0.907 42 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges 13.976 -4.591 -9.867 17.713 hybrid contribution -2.881 0.376 -1.184 3.137 sum 11.095 -4.215 -11.051 16.217 Atomic orbital electron populations 1.20873 0.89450 1.03598 1.03436 1.20193 0.97531 0.92617 0.98035 1.21004 0.93180 0.98882 1.00632 1.19297 0.94329 0.92200 1.04823 1.23013 0.88002 0.99959 0.95779 1.43790 1.16142 1.16900 1.18623 0.73102 0.73555 1.22381 0.95095 0.86055 1.03596 1.20295 0.96190 1.09141 0.86732 1.22118 0.85423 0.94143 1.03931 1.22420 1.02024 0.92760 0.92524 1.22187 0.91954 0.93450 0.96624 1.22271 0.86061 0.99933 1.04810 1.28995 0.45803 1.08437 0.84552 1.93080 1.30006 1.98143 1.35086 1.93399 1.24725 1.99276 1.38404 1.18306 0.84672 0.78970 0.85473 1.90844 1.62595 1.50081 1.58094 1.90747 1.27694 1.63036 1.78648 1.20995 1.00503 0.91189 1.02259 1.20202 0.94051 0.96093 0.97561 1.20886 1.00119 0.92518 1.03699 1.21371 0.94049 0.98355 1.00107 0.89667 0.90268 0.91553 0.85756 0.84442 0.84169 0.83501 0.78236 0.77600 0.76989 0.80371 0.82103 0.82873 0.83964 0.89257 0.90626 0.90729 0.83810 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.12 -0.10 10.01 71.24 0.71 0.61 16 2 C -0.08 -0.40 5.88 -19.87 -0.12 -0.52 16 3 C -0.12 -0.86 9.33 22.27 0.21 -0.66 16 4 C -0.11 -0.58 4.83 -19.86 -0.10 -0.68 16 5 C 0.04 0.19 2.52 43.42 0.11 0.30 16 6 N -0.46 3.57 1.12 -503.36 -0.56 3.01 16 7 H 0.43 -4.59 6.94 -89.69 -0.62 -5.21 16 8 H 0.43 -5.08 6.47 -89.69 -0.58 -5.66 16 9 C 0.05 -0.41 4.36 85.56 0.37 -0.04 16 10 C -0.12 1.77 5.38 -19.65 -0.11 1.67 16 11 C -0.04 0.81 9.66 22.24 0.21 1.02 16 12 C -0.08 2.04 10.04 22.33 0.22 2.26 16 13 C -0.03 0.60 10.03 22.24 0.22 0.82 16 14 C -0.11 1.76 9.75 22.49 0.22 1.98 16 15 C 0.33 -3.26 9.76 22.83 0.22 -3.04 16 16 O -0.73 -1.51 12.33 -127.47 -1.57 -3.08 16 17 O -0.73 -7.18 17.25 -127.47 -2.20 -9.38 16 18 C 0.49 10.24 6.08 71.24 0.43 10.68 16 19 O -0.70 -24.09 18.00 19.05 0.34 -23.75 16 20 O -0.69 -15.30 16.46 19.04 0.31 -14.99 16 21 C -0.13 -0.23 8.96 22.27 0.20 -0.03 16 22 C -0.08 -0.11 5.88 -19.86 -0.12 -0.23 16 23 C -0.12 0.47 10.01 71.24 0.71 1.18 16 24 C -0.12 -0.32 9.36 22.27 0.21 -0.11 16 25 H 0.08 -0.13 8.14 -2.38 -0.02 -0.15 16 26 H 0.08 -0.08 8.09 -2.39 -0.02 -0.10 16 27 H 0.07 0.12 8.09 -2.39 -0.02 0.10 16 28 H 0.12 0.90 8.04 -2.91 -0.02 0.87 16 29 H 0.14 0.71 7.95 -2.39 -0.02 0.69 16 30 H 0.14 -0.77 6.59 -2.39 -0.02 -0.79 16 31 H 0.15 -0.55 5.77 -2.39 -0.01 -0.56 16 32 H 0.20 -4.63 8.03 -2.91 -0.02 -4.66 16 33 H 0.21 -6.44 8.06 -2.92 -0.02 -6.46 16 34 H 0.21 -6.43 8.06 -2.91 -0.02 -6.45 16 35 H 0.18 -2.36 7.77 -2.91 -0.02 -2.39 16 36 H 0.34 0.80 8.90 -74.06 -0.66 0.14 16 37 H 0.34 2.53 8.90 -74.06 -0.66 1.87 16 38 H 0.14 -0.62 6.73 -2.91 -0.02 -0.64 16 39 H 0.09 -0.63 8.14 -2.38 -0.02 -0.65 16 40 H 0.07 -0.37 8.09 -2.39 -0.02 -0.39 16 41 H 0.07 -0.32 8.09 -2.39 -0.02 -0.34 16 42 H 0.14 -0.22 8.06 -2.91 -0.02 -0.24 16 Total: 0.00 -61.09 351.92 -2.90 -63.98 By element: Atomic # 1 Polarization: -28.16 SS G_CDS: -2.85 Total: -31.01 kcal Atomic # 6 Polarization: 11.59 SS G_CDS: 3.63 Total: 15.22 kcal Atomic # 7 Polarization: 3.57 SS G_CDS: -0.56 Total: 3.01 kcal Atomic # 8 Polarization: -48.09 SS G_CDS: -3.11 Total: -51.20 kcal Total: -61.09 -2.90 -63.98 kcal The number of atoms in the molecule is 42 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. REAL300018010668.mol2 43 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 150.337 kcal (2) G-P(sol) polarization free energy of solvation -61.089 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 89.249 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.896 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.985 kcal (6) G-S(sol) free energy of system = (1) + (5) 86.352 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.69 seconds