Wall clock time and date at job start Thu Jan 16 2020 22:46:06 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 1.21919 * 120.00552 * 2 1 4 4 C 1.50709 * 119.99528 * 179.97438 * 2 1 3 5 5 N 1.46907 * 109.46802 * 199.70337 * 4 2 1 6 6 H 1.00897 * 109.46740 * 186.11104 * 5 4 2 7 7 H 1.00901 * 109.46819 * 306.11247 * 5 4 2 8 8 C 1.46903 * 109.46738 * 66.10812 * 5 4 2 9 9 C 1.50707 * 109.46821 * 174.72719 * 8 5 4 10 10 C 1.37956 * 120.05516 * 100.58747 * 9 8 5 11 11 C 1.38390 * 120.11694 * 179.97438 * 10 9 8 12 12 C 1.38354 * 120.24751 * 0.04488 * 11 10 9 13 13 C 1.37995 * 120.11922 * 359.97438 * 12 11 10 14 14 C 1.39373 * 119.87612 * 359.72409 * 13 12 11 15 Xx 1.56997 * 120.11991 * 180.27708 * 14 13 12 16 15 O 1.42003 * 119.99835 * 189.09149 * 15 14 13 17 16 O 1.42002 * 120.00441 * 9.08941 * 15 14 13 18 17 C 1.50700 * 109.47027 * 79.70851 * 4 2 1 19 18 C 1.38242 * 120.12128 * 79.99502 * 18 4 2 20 19 C 1.37967 * 120.35406 * 180.19809 * 19 18 4 21 20 C 1.39248 * 120.24027 * 0.03755 * 20 19 18 22 21 O 1.36133 * 129.88353 * 179.56913 * 21 20 19 23 22 C 1.43757 * 109.29161 * 161.43366 * 22 21 20 24 23 C 1.54715 * 102.79789 * 27.55873 * 23 22 21 25 24 C 1.39015 * 118.85920 * 359.59715 * 21 20 19 26 25 C 1.37619 * 120.77800 * 0.56435 * 25 21 20 27 26 H 1.08990 * 109.47097 * 319.70091 * 4 2 1 28 27 H 1.09000 * 109.47528 * 294.72938 * 8 5 4 29 28 H 1.09000 * 109.46798 * 54.73470 * 8 5 4 30 29 H 1.07993 * 119.94293 * 359.97438 * 10 9 8 31 30 H 1.07999 * 119.87756 * 180.02562 * 11 10 9 32 31 H 1.07995 * 119.93810 * 179.97438 * 12 11 10 33 32 H 1.08004 * 120.06022 * 180.02562 * 13 12 11 34 33 H 0.96703 * 113.99535 * 184.97584 * 16 15 14 35 34 H 0.96693 * 114.00462 * 179.97438 * 17 15 14 36 35 H 1.08005 * 119.82090 * 0.17731 * 19 18 4 37 36 H 1.07999 * 119.87956 * 180.02562 * 20 19 18 38 37 H 1.09001 * 110.74548 * 269.23468 * 23 22 21 39 38 H 1.08996 * 110.90497 * 145.95869 * 23 22 21 40 39 H 1.09001 * 110.93982 * 92.79112 * 24 23 22 41 40 H 1.09001 * 110.93974 * 216.44160 * 24 23 22 42 41 H 1.07997 * 119.98775 * 179.61472 * 26 25 21 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 1.0558 0.0000 4 6 1.9727 -1.3052 0.0006 5 7 3.3468 -1.0772 0.4675 6 1 3.8797 -1.9287 0.3731 7 1 3.7738 -0.3499 -0.0865 8 6 3.3230 -0.6680 1.8782 9 6 4.7350 -0.5595 2.3936 10 6 5.3385 0.6764 2.5005 11 6 6.6349 0.7775 2.9741 12 6 7.3331 -0.3588 3.3420 13 6 6.7393 -1.6002 3.2387 14 6 5.4317 -1.7073 2.7683 15 8 3.4956 -3.2468 1.9989 16 8 5.3828 -4.2599 3.2078 17 6 2.0039 -1.8678 -1.3971 18 6 2.9131 -1.3842 -2.3194 19 6 2.9432 -1.8929 -3.6015 20 6 2.0565 -2.8984 -3.9781 21 8 1.9096 -3.5294 -5.1753 22 6 1.1939 -4.7605 -4.9787 23 6 0.3392 -4.4634 -3.7238 24 6 1.1522 -3.3816 -3.0393 25 6 1.1221 -2.8701 -1.7621 26 1 1.4755 -2.0114 0.6655 27 1 2.8282 0.2991 1.9677 28 1 2.7789 -1.4101 2.4625 29 1 4.7983 1.5666 2.2141 30 1 7.1034 1.7471 3.0566 31 1 8.3447 -0.2741 3.7105 32 1 7.2851 -2.4866 3.5266 33 1 3.1184 -4.1361 2.0449 34 1 4.8864 -5.0811 3.0888 35 1 3.6034 -0.6038 -2.0348 36 1 3.6570 -1.5098 -4.3157 37 1 1.8843 -5.5825 -4.7898 38 1 0.5577 -4.9817 -5.8356 39 1 -0.6468 -4.0920 -4.0030 40 1 0.2557 -5.3471 -3.0911 41 1 0.4101 -3.2507 -1.0448 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300018009595.mol2 42 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 22:46:06 Heat of formation + Delta-G solvation = 70.162355 kcal Electronic energy + Delta-G solvation = -28676.761619 eV Core-core repulsion = 24453.437642 eV Total energy + Delta-G solvation = -4223.323978 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.141 amu Computer time = 4.05 seconds Orbital eigenvalues (eV) -42.77311 -41.96545 -40.77097 -38.90345 -38.37634 -35.29142 -34.13855 -33.75529 -33.19545 -32.59741 -32.30223 -31.86406 -30.36957 -28.27306 -27.16285 -24.65692 -24.07628 -23.34736 -22.89935 -22.67087 -21.15596 -19.66774 -18.89697 -18.53939 -18.16257 -17.39717 -17.29910 -17.13498 -16.89806 -16.45448 -16.11068 -16.03516 -15.72377 -15.48432 -15.30384 -15.21641 -15.09058 -14.78354 -14.42632 -14.34858 -14.07261 -13.93890 -13.78836 -13.66921 -13.43633 -13.02859 -12.77780 -12.70769 -12.01680 -11.95525 -11.32714 -11.22448 -10.82439 -10.78864 -10.70432 -10.54125 -10.30625 -10.17300 -10.05643 -9.19837 -6.60321 -3.08575 -0.84823 -0.49023 -0.08008 0.11863 1.03165 1.95162 2.14144 2.23401 2.35418 2.56136 2.69507 2.87233 3.11895 3.19570 3.24571 3.35869 3.50661 3.58659 3.63062 3.64512 3.74539 3.77986 3.89037 3.94047 4.06196 4.10585 4.17587 4.27750 4.38252 4.42628 4.47546 4.54233 4.60737 4.71808 4.75699 4.85745 4.89834 4.92780 4.95375 5.14694 5.15860 5.19518 5.35256 5.99514 6.36384 6.54392 7.64157 7.86039 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 0.491 3.509 3 O -0.687 6.687 4 C 0.049 3.951 5 N -0.457 5.457 6 H 0.432 0.568 7 H 0.429 0.571 8 C 0.052 3.948 9 C -0.122 4.122 10 C -0.036 4.036 11 C -0.082 4.082 12 C -0.027 4.027 13 C -0.116 4.116 14 C 0.330 3.670 15 O -0.731 6.731 16 O -0.727 6.727 17 C -0.139 4.139 18 C -0.081 4.081 19 C -0.139 4.139 20 C 0.098 3.902 21 O -0.322 6.322 22 C 0.047 3.953 23 C -0.112 4.112 24 C -0.181 4.181 25 C -0.051 4.051 26 H 0.140 0.860 27 H 0.146 0.854 28 H 0.142 0.858 29 H 0.204 0.796 30 H 0.206 0.794 31 H 0.211 0.789 32 H 0.178 0.822 33 H 0.343 0.657 34 H 0.336 0.664 35 H 0.161 0.839 36 H 0.153 0.847 37 H 0.094 0.906 38 H 0.128 0.872 39 H 0.094 0.906 40 H 0.113 0.887 41 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.680 -0.024 4.508 17.279 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 -0.616 6.616 2 C 0.325 3.675 3 O -0.603 6.603 4 C -0.058 4.058 5 N 0.045 4.955 6 H 0.270 0.730 7 H 0.265 0.735 8 C -0.070 4.070 9 C -0.123 4.123 10 C -0.054 4.054 11 C -0.098 4.098 12 C -0.044 4.044 13 C -0.133 4.133 14 C 0.323 3.677 15 O -0.564 6.564 16 O -0.558 6.558 17 C -0.140 4.140 18 C -0.099 4.099 19 C -0.157 4.157 20 C 0.052 3.948 21 O -0.236 6.236 22 C -0.027 4.027 23 C -0.149 4.149 24 C -0.182 4.182 25 C -0.070 4.070 26 H 0.158 0.842 27 H 0.164 0.836 28 H 0.160 0.840 29 H 0.221 0.779 30 H 0.223 0.777 31 H 0.228 0.772 32 H 0.195 0.805 33 H 0.181 0.819 34 H 0.171 0.829 35 H 0.179 0.821 36 H 0.171 0.829 37 H 0.112 0.888 38 H 0.146 0.854 39 H 0.112 0.888 40 H 0.131 0.869 41 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 16.927 1.746 4.513 17.605 hybrid contribution -1.433 -2.920 -0.248 3.262 sum 15.494 -1.174 4.264 16.113 Atomic orbital electron populations 1.90843 1.19524 1.89627 1.61656 1.18370 0.86382 0.86269 0.76485 1.90734 1.73051 1.33751 1.62782 1.22819 0.82166 1.04813 0.96002 1.43806 1.15638 1.20818 1.15212 0.73040 0.73542 1.22363 0.95557 1.08667 0.80405 1.20334 0.97058 0.87488 1.07375 1.22128 0.95750 0.92311 0.95163 1.22422 0.92718 1.02306 0.92402 1.22164 1.02411 0.84935 0.94891 1.22253 0.90163 1.01607 0.99261 1.29023 0.85695 0.45390 1.07578 1.93029 1.47921 1.28756 1.86719 1.93402 1.47354 1.30046 1.85044 1.19160 1.01269 0.99452 0.94107 1.20903 0.98689 0.98329 0.91995 1.20477 0.99973 0.98082 0.97203 1.20021 0.94734 0.94978 0.85080 1.86816 1.74433 1.35465 1.26891 1.24146 0.94513 0.84606 0.99426 1.21931 0.99055 0.97689 0.96202 1.21040 0.99553 1.02734 0.94901 1.20207 0.97195 0.94320 0.95248 0.84202 0.83612 0.84041 0.77912 0.77664 0.77207 0.80540 0.81914 0.82897 0.82113 0.82945 0.88796 0.85423 0.88774 0.86877 0.84843 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -23.57 18.00 19.05 0.34 -23.23 16 2 C 0.49 9.62 6.51 71.24 0.46 10.09 16 3 O -0.69 -14.17 15.81 19.06 0.30 -13.87 16 4 C 0.05 0.16 2.43 43.42 0.11 0.27 16 5 N -0.46 4.28 1.00 -503.34 -0.50 3.78 16 6 H 0.43 -5.19 6.54 -89.70 -0.59 -5.78 16 7 H 0.43 -5.94 6.57 -89.69 -0.59 -6.52 16 8 C 0.05 -0.51 4.25 85.56 0.36 -0.14 16 9 C -0.12 1.92 5.38 -19.65 -0.11 1.82 16 10 C -0.04 0.81 9.66 22.24 0.21 1.02 16 11 C -0.08 2.14 10.04 22.33 0.22 2.36 16 12 C -0.03 0.66 10.03 22.24 0.22 0.88 16 13 C -0.12 1.85 9.76 22.49 0.22 2.07 16 14 C 0.33 -3.56 9.67 22.82 0.22 -3.34 16 15 O -0.73 -0.31 12.09 -127.47 -1.54 -1.86 16 16 O -0.73 -7.02 17.28 -127.47 -2.20 -9.22 16 17 C -0.14 -0.60 4.82 -19.83 -0.10 -0.70 16 18 C -0.08 -0.06 9.29 22.21 0.21 0.14 16 19 C -0.14 -0.46 10.06 22.45 0.23 -0.23 16 20 C 0.10 0.68 7.04 22.70 0.16 0.84 16 21 O -0.32 -2.22 11.10 -95.07 -1.06 -3.28 16 22 C 0.05 -0.03 8.01 72.57 0.58 0.55 16 23 C -0.11 -0.07 7.11 30.73 0.22 0.14 16 24 C -0.18 -1.11 6.27 -19.52 -0.12 -1.23 16 25 C -0.05 -0.34 9.66 22.16 0.21 -0.13 16 26 H 0.14 0.48 7.86 -2.39 -0.02 0.46 16 27 H 0.15 -1.07 6.45 -2.39 -0.02 -1.09 16 28 H 0.14 -0.77 6.03 -2.39 -0.01 -0.78 16 29 H 0.20 -5.13 8.03 -2.91 -0.02 -5.15 16 30 H 0.21 -6.57 8.06 -2.91 -0.02 -6.60 16 31 H 0.21 -6.39 8.06 -2.91 -0.02 -6.42 16 32 H 0.18 -2.39 7.81 -2.91 -0.02 -2.41 16 33 H 0.34 0.38 8.91 -74.05 -0.66 -0.28 16 34 H 0.34 2.44 8.91 -74.06 -0.66 1.78 16 35 H 0.16 -1.16 6.77 -2.91 -0.02 -1.18 16 36 H 0.15 -0.14 8.06 -2.91 -0.02 -0.16 16 37 H 0.09 -0.35 8.14 -2.39 -0.02 -0.37 16 38 H 0.13 -0.60 8.14 -2.39 -0.02 -0.61 16 39 H 0.09 0.08 8.14 -2.39 -0.02 0.06 16 40 H 0.11 -0.38 8.14 -2.39 -0.02 -0.40 16 41 H 0.13 0.74 8.04 -2.91 -0.02 0.72 16 Total: 0.00 -63.88 343.94 -4.12 -68.00 By element: Atomic # 1 Polarization: -31.95 SS G_CDS: -2.78 Total: -34.74 kcal Atomic # 6 Polarization: 11.10 SS G_CDS: 3.32 Total: 14.41 kcal Atomic # 7 Polarization: 4.28 SS G_CDS: -0.50 Total: 3.78 kcal Atomic # 8 Polarization: -47.31 SS G_CDS: -4.16 Total: -51.46 kcal Total: -63.88 -4.12 -68.00 kcal The number of atoms in the molecule is 41 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. REAL300018009595.mol2 42 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 138.165 kcal (2) G-P(sol) polarization free energy of solvation -63.882 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 74.283 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.121 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -68.003 kcal (6) G-S(sol) free energy of system = (1) + (5) 70.162 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.05 seconds