Wall clock time and date at job start Thu Jan 16 2020 23:31:16 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 1.22395 * 1 3 3 O 1.22398 * 119.99866 * 2 1 4 4 C 1.46876 * 120.00247 * 180.02562 * 2 1 3 5 5 C 1.36469 * 122.59567 * 359.97438 * 4 2 1 6 6 S 1.71008 * 108.99093 * 179.97438 * 5 4 2 7 7 C 1.75959 * 90.66397 * 359.97438 * 6 5 4 8 8 C 1.47929 * 125.19674 * 179.73237 * 7 6 5 9 9 C 1.39500 * 120.14284 * 180.02562 * 8 7 6 10 10 C 1.37994 * 119.85889 * 179.97438 * 9 8 7 11 11 C 1.38325 * 120.13698 * 359.97438 * 10 9 8 12 12 C 1.38369 * 120.28419 * 0.02562 * 11 10 9 13 13 C 1.50699 * 119.92947 * 180.02562 * 12 11 10 14 14 N 1.46907 * 109.46818 * 90.00270 * 13 12 11 15 15 H 1.00903 * 109.47031 * 300.00337 * 14 13 12 16 16 H 1.00893 * 109.46777 * 60.00010 * 14 13 12 17 17 C 1.46901 * 109.46983 * 180.02562 * 14 13 12 18 18 C 1.50704 * 109.46786 * 180.02562 * 17 14 13 19 19 C 1.38376 * 119.87443 * 269.71938 * 18 17 14 20 20 C 1.37973 * 120.11902 * 179.76642 * 19 18 17 21 21 C 1.39393 * 119.87767 * 0.53734 * 20 19 18 22 Xx 1.56992 * 120.12150 * 179.69895 * 21 20 19 23 22 O 1.41997 * 120.00052 * 180.02562 * 22 21 20 24 23 O 1.41997 * 120.00365 * 0.02562 * 22 21 20 25 24 C 1.39391 * 119.75543 * 359.71775 * 21 20 19 26 25 C 1.37980 * 119.87754 * 0.02562 * 25 21 20 27 26 C 1.37955 * 120.14011 * 359.75140 * 12 11 10 28 27 N 1.29695 * 109.61532 * 0.02562 * 7 6 5 29 28 H 1.07997 * 125.50693 * 359.97438 * 5 4 2 30 29 H 1.07999 * 120.06588 * 0.02562 * 9 8 7 31 30 H 1.07992 * 119.92860 * 180.02562 * 10 9 8 32 31 H 1.07997 * 119.85349 * 180.02562 * 11 10 9 33 32 H 1.08992 * 109.47484 * 210.00501 * 13 12 11 34 33 H 1.09004 * 109.47061 * 330.00648 * 13 12 11 35 34 H 1.09002 * 109.46868 * 299.99856 * 17 14 13 36 35 H 1.08998 * 109.47424 * 60.00015 * 17 14 13 37 36 H 1.07999 * 119.93599 * 0.02927 * 19 18 17 38 37 H 1.07999 * 120.06406 * 180.23482 * 20 19 18 39 38 H 0.96704 * 114.00599 * 179.97438 * 23 22 21 40 39 H 0.96698 * 114.00723 * 179.97438 * 24 22 21 41 40 H 1.07998 * 120.06353 * 180.02562 * 25 21 20 42 41 H 1.08001 * 119.93524 * 179.97438 * 26 25 21 43 42 H 1.07996 * 120.07144 * 180.27826 * 27 12 11 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 1.2239 0.0000 0.0000 3 8 1.8359 1.0600 0.0000 4 6 1.9584 -1.2720 -0.0006 5 6 1.3303 -2.4835 -0.0006 6 16 2.5098 -3.7218 -0.0021 7 6 3.7978 -2.5230 -0.0033 8 6 5.2456 -2.8270 0.0007 9 6 6.1790 -1.7904 -0.0003 10 6 7.5281 -2.0807 0.0040 11 6 7.9554 -3.3963 0.0098 12 6 7.0345 -4.4290 0.0107 13 6 7.5089 -5.8594 0.0176 14 7 7.6585 -6.3189 1.4049 15 1 8.3331 -5.7385 1.8806 16 1 6.7692 -6.2572 1.8774 17 6 8.1215 -7.7130 1.4117 18 6 8.2745 -8.1846 2.8348 19 6 9.4849 -8.0274 3.4867 20 6 9.6291 -8.4529 4.7913 21 6 8.5560 -9.0523 5.4488 22 8 7.6212 -10.1557 7.5979 23 8 9.9551 -9.3799 7.6042 24 6 7.3406 -9.2129 4.7854 25 6 7.2060 -8.7788 3.4826 26 6 5.6830 -4.1520 0.0111 27 7 3.2843 -1.3321 -0.0021 28 1 0.2611 -2.6358 0.0002 29 1 5.8465 -0.7629 -0.0035 30 1 8.2517 -1.2791 0.0037 31 1 9.0123 -3.6182 0.0135 32 1 6.7803 -6.4863 -0.4962 33 1 8.4697 -5.9260 -0.4929 34 1 7.3931 -8.3403 0.8977 35 1 9.0824 -7.7793 0.9013 36 1 10.3169 -7.5669 2.9748 37 1 10.5730 -8.3263 5.3005 38 1 7.8151 -10.4260 8.5059 39 1 9.9570 -9.7133 8.5119 40 1 6.5058 -9.6762 5.2902 41 1 6.2649 -8.9032 2.9676 42 1 4.9653 -4.9589 0.0164 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300018087211.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 23:31:16 Heat of formation + Delta-G solvation = 118.536288 kcal Electronic energy + Delta-G solvation = -28576.231041 eV Core-core repulsion = 24157.197201 eV Total energy + Delta-G solvation = -4419.033839 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.109 amu Computer time = 1.28 seconds Orbital eigenvalues (eV) -41.90966 -41.11449 -40.54835 -39.36737 -38.72529 -35.16267 -34.18214 -33.23103 -33.09515 -32.87485 -32.58357 -32.10111 -30.43389 -27.64870 -26.75332 -26.20165 -24.49614 -24.36707 -23.35264 -22.74199 -21.38788 -20.18235 -19.59864 -18.97217 -18.39157 -17.62498 -17.13668 -17.04066 -16.84147 -16.60888 -16.35891 -16.16701 -16.11813 -16.03417 -15.65652 -15.50211 -15.29241 -15.05002 -14.97497 -14.93204 -14.58049 -14.14842 -14.10334 -13.65220 -13.47122 -13.32146 -13.22378 -12.97254 -12.53456 -12.41981 -12.13387 -11.38968 -11.28957 -11.05202 -10.83115 -10.81893 -10.71728 -10.65411 -10.52492 -10.30699 -10.25170 -10.09285 -10.02152 -9.19970 -6.69030 -2.79814 -0.89023 -0.78829 -0.35099 0.08550 0.24419 0.34484 0.48245 1.31574 1.55008 1.99488 2.72117 2.75129 2.77176 2.92032 3.14477 3.19893 3.29779 3.37980 3.50991 3.62747 3.70995 3.86505 3.93233 4.09491 4.13268 4.14244 4.26290 4.28127 4.31940 4.36067 4.44193 4.46325 4.57890 4.61850 4.71203 4.77995 4.82543 4.87519 4.93666 4.96462 5.02796 5.15454 5.27960 5.45313 5.57724 5.90872 6.25980 6.43898 6.68716 7.62553 8.04821 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.523 3.477 3 O -0.715 6.715 4 C -0.033 4.033 5 C -0.257 4.257 6 S 0.276 5.724 7 C 0.051 3.949 8 C -0.047 4.047 9 C -0.092 4.092 10 C -0.131 4.131 11 C -0.054 4.054 12 C -0.127 4.127 13 C 0.066 3.934 14 N -0.509 5.509 15 H 0.443 0.557 16 H 0.440 0.560 17 C 0.058 3.942 18 C -0.106 4.106 19 C -0.013 4.013 20 C -0.126 4.126 21 C 0.322 3.678 22 O -0.755 6.755 23 O -0.752 6.752 24 C -0.128 4.128 25 C -0.018 4.018 26 C -0.064 4.064 27 N -0.470 5.470 28 H 0.176 0.824 29 H 0.078 0.922 30 H 0.132 0.868 31 H 0.194 0.806 32 H 0.173 0.827 33 H 0.186 0.814 34 H 0.186 0.814 35 H 0.193 0.807 36 H 0.234 0.766 37 H 0.164 0.836 38 H 0.333 0.667 39 H 0.333 0.667 40 H 0.161 0.839 41 H 0.228 0.772 42 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 35.189 -36.871 -6.633 51.398 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 -0.637 6.637 2 C 0.360 3.640 3 O -0.632 6.632 4 C -0.168 4.168 5 C -0.398 4.398 6 S 0.535 5.465 7 C -0.225 4.225 8 C -0.051 4.051 9 C -0.115 4.115 10 C -0.150 4.150 11 C -0.073 4.073 12 C -0.127 4.127 13 C -0.054 4.054 14 N -0.002 5.002 15 H 0.278 0.722 16 H 0.273 0.727 17 C -0.063 4.063 18 C -0.106 4.106 19 C -0.030 4.030 20 C -0.143 4.143 21 C 0.317 3.683 22 O -0.587 6.587 23 O -0.584 6.584 24 C -0.146 4.146 25 C -0.035 4.035 26 C -0.085 4.085 27 N -0.185 5.185 28 H 0.193 0.807 29 H 0.097 0.903 30 H 0.150 0.850 31 H 0.211 0.789 32 H 0.190 0.810 33 H 0.204 0.796 34 H 0.203 0.797 35 H 0.210 0.790 36 H 0.250 0.750 37 H 0.182 0.818 38 H 0.167 0.833 39 H 0.168 0.832 40 H 0.178 0.822 41 H 0.244 0.756 42 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges 35.051 -36.820 -8.375 51.522 hybrid contribution -1.639 1.787 3.861 4.559 sum 33.412 -35.033 -4.515 48.622 Atomic orbital electron populations 1.90719 1.18345 1.91035 1.63557 1.16745 0.85403 0.85929 0.75965 1.90706 1.74359 1.36060 1.62081 1.22343 0.89386 0.98505 1.06523 1.27209 1.07691 0.96891 1.08014 1.81599 0.92658 1.06335 1.65882 1.27126 1.00390 0.90256 1.04704 1.18122 0.84509 0.96678 1.05808 1.21510 0.95185 0.98516 0.96252 1.21426 0.92967 1.00477 1.00085 1.21861 1.02564 0.89875 0.93023 1.19706 0.90591 0.96635 1.05789 1.22646 1.12137 0.89873 0.80793 1.44358 1.22412 1.16010 1.17378 0.72220 0.72665 1.22822 1.12329 0.80191 0.90954 1.20534 0.92414 1.00076 0.97623 1.22059 1.00785 0.94672 0.85505 1.22240 0.99747 0.97764 0.94565 1.29242 0.97864 1.01336 0.39855 1.93346 1.46228 1.87363 1.31785 1.93337 1.47267 1.85997 1.31836 1.22203 0.95879 1.01970 0.94546 1.22029 1.03137 0.92564 0.85746 1.21483 0.98159 0.92629 0.96254 1.66827 1.10640 1.26075 1.14957 0.80663 0.90349 0.84983 0.78858 0.80976 0.79631 0.79653 0.78973 0.74985 0.81840 0.83274 0.83219 0.82211 0.75600 0.81460 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -43.39 17.58 17.45 0.31 -43.08 16 2 C 0.52 29.26 8.03 70.08 0.56 29.82 16 3 O -0.72 -45.20 17.89 17.44 0.31 -44.89 16 4 C -0.03 -1.23 6.67 40.86 0.27 -0.96 16 5 C -0.26 -6.12 10.63 67.41 0.72 -5.40 16 6 S 0.28 0.69 22.10 -56.49 -1.25 -0.56 16 7 C 0.05 0.50 7.31 87.58 0.64 1.14 16 8 C -0.05 0.26 5.87 -20.09 -0.12 0.15 16 9 C -0.09 0.19 9.67 22.52 0.22 0.40 16 10 C -0.13 2.13 10.03 22.23 0.22 2.35 16 11 C -0.05 1.84 9.69 22.32 0.22 2.05 16 12 C -0.13 5.16 5.35 -19.90 -0.11 5.05 16 13 C 0.07 -4.05 5.49 85.56 0.47 -3.58 16 14 N -0.51 34.41 1.74 -521.96 -0.91 33.50 16 15 H 0.44 -31.06 8.66 -89.69 -0.78 -31.84 16 16 H 0.44 -29.84 8.66 -89.70 -0.78 -30.61 16 17 C 0.06 -3.92 5.50 85.56 0.47 -3.45 16 18 C -0.11 5.72 5.36 -19.80 -0.11 5.62 16 19 C -0.01 0.61 9.68 22.24 0.22 0.83 16 20 C -0.13 3.50 9.75 22.49 0.22 3.72 16 21 C 0.32 -5.21 9.80 22.83 0.22 -4.99 16 22 O -0.76 -9.86 17.25 -127.47 -2.20 -12.06 16 23 O -0.75 -9.26 17.25 -127.47 -2.20 -11.46 16 24 C -0.13 3.42 9.75 22.49 0.22 3.64 16 25 C -0.02 0.80 9.68 22.24 0.22 1.01 16 26 C -0.06 1.72 9.25 22.52 0.21 1.93 16 27 N -0.47 -13.69 10.06 -179.04 -1.80 -15.49 16 28 H 0.18 4.24 8.01 -2.91 -0.02 4.21 16 29 H 0.08 0.88 7.81 -2.91 -0.02 0.85 16 30 H 0.13 -2.07 8.06 -2.91 -0.02 -2.09 16 31 H 0.19 -8.71 8.06 -2.91 -0.02 -8.74 16 32 H 0.17 -11.09 8.08 -2.39 -0.02 -11.11 16 33 H 0.19 -12.45 8.08 -2.39 -0.02 -12.47 16 34 H 0.19 -13.34 8.08 -2.39 -0.02 -13.36 16 35 H 0.19 -14.12 8.08 -2.39 -0.02 -14.14 16 36 H 0.23 -13.29 8.06 -2.91 -0.02 -13.32 16 37 H 0.16 -3.61 7.77 -2.91 -0.02 -3.63 16 38 H 0.33 3.82 8.90 -74.05 -0.66 3.16 16 39 H 0.33 3.62 8.90 -74.06 -0.66 2.96 16 40 H 0.16 -3.21 7.77 -2.91 -0.02 -3.23 16 41 H 0.23 -12.32 8.06 -2.91 -0.02 -12.34 16 42 H 0.17 -5.71 7.28 -2.91 -0.02 -5.73 16 Total: 0.00 -199.99 389.72 -6.13 -206.12 By element: Atomic # 1 Polarization: -148.27 SS G_CDS: -3.16 Total: -151.42 kcal Atomic # 6 Polarization: 34.58 SS G_CDS: 4.76 Total: 39.34 kcal Atomic # 7 Polarization: 20.72 SS G_CDS: -2.71 Total: 18.01 kcal Atomic # 8 Polarization: -107.71 SS G_CDS: -3.78 Total: -111.49 kcal Atomic # 16 Polarization: 0.69 SS G_CDS: -1.25 Total: -0.56 kcal Total: -199.99 -6.13 -206.12 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. REAL300018087211.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 324.661 kcal (2) G-P(sol) polarization free energy of solvation -199.994 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 124.666 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.130 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -206.124 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.536 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.28 seconds