Wall clock time and date at job start Mon Jan 13 2020 18:19:44 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= -1 * 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 1.21569 * 1 3 3 N 1.34776 * 119.99705 * 2 1 4 4 C 1.40027 * 120.00533 * 4.63962 * 3 2 1 5 5 C 1.38870 * 120.01767 * 324.90282 * 4 3 2 6 6 C 1.38080 * 119.98453 * 180.27847 * 5 4 3 7 7 C 1.38723 * 120.01743 * 359.48678 * 6 5 4 8 8 O 1.35974 * 119.98077 * 180.25588 * 7 6 5 9 9 C 1.42898 * 117.00352 * 0.25325 * 8 7 6 10 10 C 1.50691 * 109.47171 * 180.02562 * 9 8 7 11 11 N 1.32110 * 126.53619 * 269.68933 * 10 9 8 12 12 N 1.28941 * 107.64319 * 179.87305 * 11 10 9 13 13 N 1.28788 * 108.89345 * 0.39753 * 12 11 10 14 14 N 1.28941 * 108.89155 * 359.74963 * 13 12 11 15 15 C 1.38721 * 120.03095 * 0.51011 * 7 6 5 16 16 C 1.38078 * 120.02112 * 359.74895 * 15 7 6 17 17 C 1.47830 * 119.99955 * 180.02562 * 2 1 3 18 18 C 1.39684 * 120.12552 * 179.97438 * 17 2 1 19 19 C 1.38111 * 120.22802 * 180.02562 * 18 17 2 20 20 C 1.38106 * 120.26986 * 359.97438 * 19 18 17 21 21 C 1.50559 * 132.24598 * 179.97438 * 20 19 18 22 22 O 1.42642 * 109.37177 * 180.02562 * 21 20 19 23 Xx 1.42087 * 108.82954 * 359.97438 * 22 21 20 24 23 O 1.41998 * 126.47812 * 179.97438 * 23 22 21 25 24 C 1.39644 * 119.89095 * 359.97438 * 20 19 18 26 25 C 1.38797 * 120.26219 * 359.75980 * 25 20 19 27 26 H 0.97004 * 119.99337 * 184.63335 * 3 2 1 28 27 H 1.08005 * 120.00160 * 359.97438 * 5 4 3 29 28 H 1.08007 * 119.99005 * 179.72482 * 6 5 4 30 29 H 1.08995 * 109.47015 * 300.00388 * 9 8 7 31 30 H 1.09006 * 109.46875 * 59.99674 * 9 8 7 32 31 H 1.08006 * 119.98955 * 179.71985 * 15 7 6 33 32 H 1.07994 * 120.01327 * 179.97438 * 16 15 7 34 33 H 1.08001 * 119.89218 * 359.97438 * 18 17 2 35 34 H 1.07994 * 119.86317 * 179.97438 * 19 18 17 36 35 H 1.09007 * 109.50033 * 300.01460 * 21 20 19 37 36 H 1.08994 * 109.50117 * 60.07930 * 21 20 19 38 37 H 0.96704 * 113.99695 * 359.97438 * 24 23 22 39 38 H 1.08002 * 120.19717 * 180.24270 * 26 25 20 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 1.2157 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1929 2.3779 0.0981 5 6 -0.0518 2.5139 -0.5025 6 6 -0.7356 3.7099 -0.4103 7 6 -0.1843 4.7722 0.2912 8 8 -0.8607 5.9480 0.3860 9 6 -2.1354 6.0168 -0.2561 10 6 -2.7305 7.3851 -0.0459 11 7 -3.5128 7.7578 0.9514 12 7 -3.8069 9.0007 0.7739 13 7 -3.2401 9.4132 -0.3064 14 7 -2.5742 8.4393 -0.8267 15 6 1.0589 4.6371 0.8916 16 6 1.7464 3.4435 0.7957 17 6 1.9548 -1.2803 -0.0006 18 6 3.3517 -1.2833 -0.0011 19 6 4.0443 -2.4782 -0.0022 20 6 3.3616 -3.6787 -0.0022 21 6 3.8300 -5.1095 -0.0037 22 8 2.6983 -5.9778 -0.0036 23 8 0.1802 -5.6722 -0.0012 24 6 1.9652 -3.6851 -0.0006 25 6 1.2602 -2.4895 0.0061 26 1 2.8572 1.1685 -0.0679 27 1 -0.4826 1.6858 -1.0459 28 1 -1.7017 3.8172 -0.8812 29 1 -2.0147 5.8336 -1.3238 30 1 -2.7977 5.2627 0.1693 31 1 1.4896 5.4661 1.4337 32 1 2.7145 3.3387 1.2627 33 1 3.8920 -0.3482 -0.0015 34 1 5.1243 -2.4737 -0.0030 35 1 4.4307 -5.2948 -0.8943 36 1 4.4313 -5.2965 0.8860 37 1 0.1103 -6.6367 -0.0030 38 1 0.1802 -2.4957 0.0113 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019710645.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:19:44 Heat of formation + Delta-G solvation = 133.046616 kcal Electronic energy + Delta-G solvation = -28322.886956 eV Core-core repulsion = 23788.245710 eV Total energy + Delta-G solvation = -4534.641245 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.115 amu Computer time = 1.34 seconds Orbital eigenvalues (eV) -43.54439 -42.18378 -41.10619 -40.24788 -38.44546 -36.33019 -35.72145 -33.12725 -33.07957 -33.07660 -32.83356 -32.19947 -32.01332 -29.89696 -28.11723 -27.23534 -24.56943 -23.98032 -23.84963 -23.14108 -22.91769 -21.86517 -21.36172 -19.57044 -19.22040 -18.39810 -17.44248 -17.04958 -16.91014 -16.73478 -16.49038 -16.42280 -16.07902 -15.98976 -15.67265 -15.63588 -15.43403 -15.26535 -14.67920 -14.53971 -14.35738 -14.20902 -14.06977 -13.84343 -13.81786 -13.27357 -13.06334 -12.93351 -12.25975 -12.01193 -11.52401 -11.43964 -11.38062 -11.15322 -10.95680 -10.90035 -10.89136 -10.85163 -10.27879 -10.24587 -10.05336 -9.99979 -8.79344 -6.98804 -3.11243 -1.03688 -0.64096 0.28244 0.35558 1.26896 1.49767 1.64041 1.99255 2.09674 2.66193 2.66911 2.75690 2.79616 3.18375 3.19422 3.36623 3.51225 3.72788 3.86613 3.91277 3.95008 4.06113 4.27537 4.27769 4.33765 4.43221 4.46148 4.47884 4.53113 4.57803 4.66330 4.81958 4.99350 5.07474 5.08456 5.24623 5.32966 5.33190 5.40736 5.45388 5.64499 5.80665 6.08547 6.23277 6.33955 6.41360 6.89320 8.83121 Molecular weight = 339.12amu Principal moments of inertia in cm(-1) A = 0.030255 B = 0.001791 C = 0.001712 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 925.250176 B =15628.012521 C =16346.933139 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.550 6.550 2 C 0.560 3.440 3 N -0.631 5.631 4 C 0.095 3.905 5 C -0.086 4.086 6 C -0.204 4.204 7 C 0.102 3.898 8 O -0.334 6.334 9 C 0.191 3.809 10 C 0.050 3.950 11 N -0.388 5.388 12 N -0.210 5.210 13 N -0.209 5.209 14 N -0.385 5.385 15 C -0.146 4.146 16 C -0.073 4.073 17 C -0.088 4.088 18 C -0.026 4.026 19 C -0.055 4.055 20 C -0.029 4.029 21 C 0.064 3.936 22 O -0.497 6.497 23 O -0.711 6.711 24 C 0.255 3.745 25 C -0.076 4.076 26 H 0.436 0.564 27 H 0.135 0.865 28 H 0.130 0.870 29 H 0.092 0.908 30 H 0.087 0.913 31 H 0.141 0.859 32 H 0.184 0.816 33 H 0.218 0.782 34 H 0.238 0.762 35 H 0.113 0.887 36 H 0.101 0.899 37 H 0.342 0.658 38 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 30.364 -25.508 -1.191 39.674 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 -0.428 6.428 2 C 0.348 3.652 3 N -0.279 5.279 4 C 0.001 3.999 5 C -0.106 4.106 6 C -0.223 4.223 7 C 0.056 3.944 8 O -0.247 6.247 9 C 0.114 3.886 10 C -0.232 4.232 11 N -0.254 5.254 12 N -0.202 5.202 13 N -0.201 5.201 14 N -0.251 5.251 15 C -0.165 4.165 16 C -0.093 4.093 17 C -0.091 4.091 18 C -0.043 4.043 19 C -0.072 4.072 20 C -0.030 4.030 21 C -0.017 4.017 22 O -0.444 6.444 23 O -0.542 6.542 24 C 0.245 3.755 25 C -0.094 4.094 26 H 0.278 0.722 27 H 0.153 0.847 28 H 0.148 0.852 29 H 0.110 0.890 30 H 0.105 0.895 31 H 0.159 0.841 32 H 0.201 0.799 33 H 0.235 0.765 34 H 0.255 0.745 35 H 0.130 0.870 36 H 0.118 0.882 37 H 0.177 0.823 38 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges 29.038 -23.790 -0.933 37.551 hybrid contribution -1.285 -2.098 -0.282 2.476 sum 27.753 -25.888 -1.216 37.973 Atomic orbital electron populations 1.90906 1.15346 1.87262 1.49237 1.18124 0.86793 0.83862 0.76380 1.42820 1.11620 1.01954 1.71515 1.17481 0.94205 0.86757 1.01423 1.21075 0.94962 0.96346 0.98167 1.21285 1.02571 0.93773 1.04709 1.19558 0.93262 0.84651 0.96879 1.86121 1.32222 1.33733 1.72589 1.20253 0.82038 0.88650 0.97706 1.25650 1.04258 0.98829 0.94471 1.74599 1.17919 1.07375 1.25491 1.77932 1.23482 1.04421 1.14343 1.77926 1.11809 1.23844 1.06527 1.74586 1.22283 0.98548 1.29715 1.20551 0.92571 1.00136 1.03254 1.20985 1.01672 0.89900 0.96706 1.19448 0.94380 0.87685 1.07611 1.22385 0.90053 1.02305 0.89603 1.21732 1.03997 0.84944 0.96502 1.23309 0.83976 0.99039 0.96645 1.21290 0.91884 0.84300 1.04193 1.95069 1.21478 1.30911 1.96893 1.93451 1.36798 1.23962 1.99986 1.29884 0.80049 0.52605 1.12935 1.21543 1.05067 0.86033 0.96797 0.72163 0.84745 0.85194 0.89041 0.89504 0.84111 0.79904 0.76512 0.74540 0.86964 0.88167 0.82285 0.82112 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.55 -12.35 13.78 -3.93 -0.05 -12.40 16 2 C 0.56 6.16 7.62 86.78 0.66 6.82 16 3 N -0.63 -3.62 5.29 -305.99 -1.62 -5.24 16 4 C 0.09 1.44 6.30 38.13 0.24 1.68 16 5 C -0.09 -1.95 8.69 22.38 0.19 -1.76 16 6 C -0.20 -5.64 9.03 22.35 0.20 -5.44 16 7 C 0.10 3.16 6.69 22.50 0.15 3.31 16 8 O -0.33 -13.63 10.12 -93.26 -0.94 -14.58 16 9 C 0.19 8.11 5.36 71.23 0.38 8.50 16 10 C 0.05 2.82 7.99 138.58 1.11 3.93 16 11 N -0.39 -23.78 12.43 -51.29 -0.64 -24.42 16 12 N -0.21 -13.49 13.47 37.02 0.50 -12.99 16 13 N -0.21 -13.39 13.47 37.02 0.50 -12.89 16 14 N -0.39 -23.44 12.43 -51.29 -0.64 -24.07 16 15 C -0.15 -3.34 9.98 22.35 0.22 -3.12 16 16 C -0.07 -0.99 9.96 22.38 0.22 -0.76 16 17 C -0.09 -0.37 5.87 -20.10 -0.12 -0.49 16 18 C -0.03 0.20 9.53 22.59 0.22 0.41 16 19 C -0.06 0.45 10.02 22.21 0.22 0.67 16 20 C -0.03 -0.11 6.31 -19.60 -0.12 -0.24 16 21 C 0.06 0.62 7.74 71.19 0.55 1.18 16 22 O -0.50 -13.36 15.05 -128.57 -1.93 -15.29 16 23 O -0.71 -26.35 18.54 -128.57 -2.38 -28.73 16 24 C 0.26 3.68 10.26 22.74 0.23 3.91 16 25 C -0.08 -0.91 9.64 22.70 0.22 -0.69 16 26 H 0.44 -2.55 6.86 -92.71 -0.64 -3.18 16 27 H 0.13 3.21 6.22 -2.91 -0.02 3.19 16 28 H 0.13 3.57 6.29 -2.91 -0.02 3.55 16 29 H 0.09 3.43 7.65 -2.39 -0.02 3.41 16 30 H 0.09 3.34 7.67 -2.38 -0.02 3.32 16 31 H 0.14 3.04 8.06 -2.91 -0.02 3.02 16 32 H 0.18 0.57 8.06 -2.91 -0.02 0.55 16 33 H 0.22 -3.89 6.40 -2.91 -0.02 -3.91 16 34 H 0.24 -4.38 8.06 -2.91 -0.02 -4.40 16 35 H 0.11 0.51 8.14 -2.38 -0.02 0.49 16 36 H 0.10 0.50 8.14 -2.39 -0.02 0.48 16 37 H 0.34 11.08 9.30 -74.05 -0.69 10.39 16 38 H 0.16 2.79 7.65 -2.91 -0.02 2.76 16 Total: -1.00 -108.86 344.07 -4.18 -113.03 By element: Atomic # 1 Polarization: 21.23 SS G_CDS: -1.55 Total: 19.68 kcal Atomic # 6 Polarization: 13.32 SS G_CDS: 4.58 Total: 17.90 kcal Atomic # 7 Polarization: -77.72 SS G_CDS: -1.90 Total: -79.61 kcal Atomic # 8 Polarization: -65.69 SS G_CDS: -5.32 Total: -71.01 kcal Total: -108.86 -4.18 -113.03 kcal The number of atoms in the molecule is 38 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. REAL300019710645.mol2 39 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 246.082 kcal (2) G-P(sol) polarization free energy of solvation -108.858 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 137.224 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.177 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.035 kcal (6) G-S(sol) free energy of system = (1) + (5) 133.047 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds