Wall clock time and date at job start Mon Jan 13 2020 20:18:14 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 1.21283 * 1 3 3 C 1.50699 * 119.99795 * 2 1 4 4 C 1.52998 * 109.47297 * 359.97438 * 3 2 1 5 5 C 1.50699 * 109.47297 * 180.02562 * 4 3 2 6 6 C 1.38062 * 120.14510 * 264.72160 * 5 4 3 7 7 C 1.38402 * 120.05963 * 179.77170 * 6 5 4 8 8 C 1.38362 * 120.37734 * 0.50987 * 7 6 5 9 9 C 1.37979 * 120.07337 * 359.74329 * 8 7 6 10 10 C 1.39091 * 120.14274 * 84.99935 * 5 4 3 11 Xx 1.57025 * 132.97921 * 359.97438 * 10 5 4 12 11 O 1.41999 * 126.47546 * 0.02562 * 11 10 5 13 12 O 1.42102 * 107.04706 * 179.97438 * 11 10 5 14 13 C 1.42667 * 108.78145 * 0.02562 * 13 11 10 15 14 N 1.34775 * 120.00490 * 179.97438 * 2 1 3 16 15 C 1.47018 * 125.65103 * 180.02562 * 15 2 1 17 16 C 1.54325 * 107.40412 * 180.94532 * 16 15 2 18 17 C 1.55552 * 102.75696 * 22.23822 * 17 16 15 19 18 C 1.53003 * 110.96662 * 206.40110 * 18 17 16 20 19 C 1.50695 * 109.47162 * 287.19667 * 19 18 17 21 20 N 1.32103 * 126.53606 * 269.68632 * 20 19 18 22 21 N 1.28939 * 107.64392 * 179.87009 * 21 20 19 23 22 N 1.28780 * 108.89410 * 0.39890 * 22 21 20 24 23 N 1.28945 * 108.89069 * 359.75213 * 23 22 21 25 24 C 1.47430 * 125.64364 * 359.97438 * 15 2 1 26 25 H 1.09003 * 109.47454 * 120.00058 * 3 2 1 27 26 H 1.09003 * 109.47508 * 239.99637 * 3 2 1 28 27 H 1.09007 * 109.46943 * 299.99923 * 4 3 2 29 28 H 1.09004 * 109.47105 * 60.00001 * 4 3 2 30 29 H 1.08007 * 119.96968 * 0.02562 * 6 5 4 31 30 H 1.07999 * 119.80761 * 180.25773 * 7 6 5 32 31 H 1.07999 * 119.96498 * 179.72503 * 8 7 6 33 32 H 0.96703 * 113.99730 * 180.02562 * 12 11 10 34 33 H 1.09002 * 109.50252 * 119.98695 * 14 13 11 35 34 H 1.09006 * 109.49724 * 240.05728 * 14 13 11 36 35 H 1.09002 * 109.88241 * 300.44061 * 16 15 2 37 36 H 1.09000 * 109.88049 * 61.45190 * 16 15 2 38 37 H 1.08993 * 110.72531 * 140.63023 * 17 16 15 39 38 H 1.09000 * 110.72094 * 263.91129 * 17 16 15 40 39 H 1.08994 * 111.06112 * 82.57655 * 18 17 16 41 40 H 1.09003 * 109.46806 * 47.19491 * 19 18 17 42 41 H 1.08993 * 109.47441 * 167.19330 * 19 18 17 43 42 H 1.08997 * 110.36526 * 274.74791 * 25 15 2 44 43 H 1.08992 * 110.36633 * 36.96256 * 25 15 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 6 1.7255 3.7731 -0.0013 6 6 1.9770 4.4291 1.1872 7 6 2.6732 5.6253 1.1850 8 6 3.1124 6.1770 -0.0054 9 6 2.8623 5.5331 -1.1998 10 6 2.1656 4.3250 -1.1998 11 8 1.4188 2.6841 -3.1703 12 8 2.7002 4.8503 -3.4870 13 6 3.2020 5.8715 -2.6264 14 7 1.8868 -1.1671 0.0005 15 6 3.3499 -1.3118 0.0011 16 6 3.6644 -2.8224 -0.0227 17 6 2.3607 -3.4355 -0.6095 18 6 2.1755 -4.8800 -0.1403 19 6 3.1656 -5.7688 -0.8479 20 7 2.9775 -6.4001 -1.9930 21 7 4.0571 -7.0516 -2.2621 22 7 4.9099 -6.8538 -1.3175 23 7 4.3850 -6.0699 -0.4386 24 6 1.2789 -2.5103 0.0017 25 1 2.5930 1.3629 0.8900 26 1 2.5930 1.3629 -0.8899 27 1 0.3457 2.4101 -0.8909 28 1 0.3450 2.4105 0.8891 29 1 1.6336 4.0064 2.1199 30 1 2.8713 6.1329 2.1175 31 1 3.6512 7.1130 0.0003 32 1 1.4552 2.5769 -4.1307 33 1 4.2843 5.9409 -2.7365 34 1 2.7475 6.8263 -2.8912 35 1 3.7702 -0.8316 -0.8826 36 1 3.7666 -0.8606 0.9016 37 1 4.5158 -3.0290 -0.6711 38 1 3.8468 -3.1944 0.9855 39 1 2.3556 -3.3768 -1.6979 40 1 2.3408 -4.9365 0.9356 41 1 1.1624 -5.2096 -0.3701 42 1 1.0458 -2.8203 1.0203 43 1 0.3785 -2.5196 -0.6124 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 REAL300019917066.mol2 44 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 20:18:14 Heat of formation + Delta-G solvation = 115.141120 kcal Electronic energy + Delta-G solvation = -29002.696952 eV Core-core repulsion = 24704.027023 eV Total energy + Delta-G solvation = -4298.669929 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 4.29 seconds Orbital eigenvalues (eV) -43.34642 -41.43008 -40.93462 -38.88493 -36.53247 -35.10918 -34.80403 -33.04988 -32.86213 -32.08034 -31.84027 -31.05929 -30.34691 -27.80005 -26.76379 -25.78749 -23.98550 -22.95219 -22.77129 -22.24996 -21.83737 -21.11454 -20.19309 -18.39122 -17.65299 -17.24519 -17.13580 -16.68130 -16.40837 -16.20585 -15.97116 -15.76851 -15.59337 -15.38963 -14.95619 -14.70536 -14.60205 -14.46504 -14.39994 -14.18080 -13.87601 -13.76353 -13.65153 -13.45474 -13.11181 -13.05613 -12.51008 -12.39682 -12.27952 -12.23625 -11.82299 -11.58958 -11.49081 -11.21891 -11.09062 -10.86645 -10.68160 -10.65977 -10.57619 -10.04279 -9.95303 -9.90134 -9.73591 -6.90248 -2.89666 -0.58399 -0.34760 1.49917 1.83781 2.07480 2.15228 2.22405 2.71653 2.94648 3.18525 3.36837 3.45238 3.56291 3.63533 3.75636 3.79278 3.88915 3.95138 4.10100 4.17084 4.24207 4.26187 4.35175 4.39684 4.40839 4.45337 4.52819 4.53812 4.66146 4.68789 4.72513 4.81087 4.82730 4.92339 4.94773 4.98326 4.98995 5.06853 5.17103 5.26701 5.30183 5.46418 5.50250 5.65271 5.99647 6.27093 6.31677 6.42384 7.01517 9.04543 Molecular weight = 329.16amu Principal moments of inertia in cm(-1) A = 0.018182 B = 0.002402 C = 0.002314 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1539.602721 B =11654.167226 C =12095.856799 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.584 6.584 2 C 0.526 3.474 3 C -0.122 4.122 4 C -0.066 4.066 5 C -0.081 4.081 6 C -0.058 4.058 7 C -0.061 4.061 8 C -0.070 4.070 9 C -0.078 4.078 10 C 0.261 3.739 11 O -0.681 6.681 12 O -0.545 6.545 13 C 0.074 3.926 14 N -0.618 5.618 15 C 0.106 3.894 16 C -0.113 4.113 17 C -0.086 4.086 18 C 0.012 3.988 19 C 0.070 3.930 20 N -0.417 5.417 21 N -0.225 5.225 22 N -0.222 5.222 23 N -0.395 5.395 24 C 0.120 3.880 25 H 0.144 0.856 26 H 0.082 0.918 27 H 0.054 0.946 28 H 0.121 0.879 29 H 0.211 0.789 30 H 0.214 0.786 31 H 0.210 0.790 32 H 0.338 0.662 33 H 0.083 0.917 34 H 0.085 0.915 35 H 0.066 0.934 36 H 0.111 0.889 37 H 0.055 0.945 38 H 0.094 0.906 39 H 0.051 0.949 40 H 0.097 0.903 41 H 0.081 0.919 42 H 0.094 0.906 43 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.804 37.215 18.395 41.552 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 -0.464 6.464 2 C 0.316 3.684 3 C -0.161 4.161 4 C -0.104 4.104 5 C -0.082 4.082 6 C -0.075 4.075 7 C -0.077 4.077 8 C -0.087 4.087 9 C -0.079 4.079 10 C 0.253 3.747 11 O -0.512 6.512 12 O -0.492 6.492 13 C -0.008 4.008 14 N -0.351 5.351 15 C -0.016 4.016 16 C -0.151 4.151 17 C -0.106 4.106 18 C -0.029 4.029 19 C -0.214 4.214 20 N -0.281 5.281 21 N -0.217 5.217 22 N -0.214 5.214 23 N -0.259 5.259 24 C -0.003 4.003 25 H 0.162 0.838 26 H 0.101 0.899 27 H 0.073 0.927 28 H 0.139 0.861 29 H 0.228 0.772 30 H 0.231 0.769 31 H 0.227 0.773 32 H 0.172 0.828 33 H 0.101 0.899 34 H 0.102 0.898 35 H 0.084 0.916 36 H 0.129 0.871 37 H 0.074 0.926 38 H 0.112 0.888 39 H 0.069 0.931 40 H 0.116 0.884 41 H 0.100 0.900 42 H 0.112 0.888 43 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges -1.833 36.547 18.446 40.980 hybrid contribution -0.677 -0.928 -2.495 2.746 sum -2.510 35.619 15.952 39.109 Atomic orbital electron populations 1.90685 1.15582 1.87761 1.52409 1.20752 0.87331 0.85249 0.75019 1.21636 0.98839 0.89403 1.06259 1.20377 0.96696 0.87816 1.05465 1.20900 1.00528 0.99935 0.86798 1.21982 0.97522 0.94724 0.93274 1.22282 0.91649 0.93352 1.00464 1.21722 0.99216 1.01498 0.86235 1.22944 0.96964 0.89070 0.98895 1.30262 1.07541 0.87281 0.49622 1.93423 1.83184 1.50507 1.24067 1.95063 1.79676 1.40364 1.34099 1.20948 0.99851 0.94499 0.85454 1.48612 1.08490 1.05583 1.72455 1.22198 0.79099 0.96795 1.03499 1.22619 0.96430 0.93623 1.02453 1.22194 0.95999 0.93348 0.99088 1.19510 0.94745 0.89880 0.98796 1.26111 0.95528 1.04770 0.94949 1.74580 1.21999 1.13985 1.17544 1.77898 0.97610 1.22647 1.23550 1.77875 1.26616 1.16376 1.00527 1.74537 1.09177 1.15824 1.26364 1.22170 0.95431 0.80881 1.01828 0.83810 0.89945 0.92748 0.86105 0.77199 0.76908 0.77306 0.82769 0.89926 0.89809 0.91581 0.87076 0.92612 0.88760 0.93068 0.88431 0.90015 0.88801 0.91867 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -0.58 -20.60 16.24 -3.04 -0.05 -20.65 16 2 C 0.53 14.56 7.85 87.66 0.69 15.24 16 3 C -0.12 -2.27 4.87 29.85 0.15 -2.12 16 4 C -0.07 -1.15 4.62 29.85 0.14 -1.01 16 5 C -0.08 -0.88 5.16 -19.70 -0.10 -0.98 16 6 C -0.06 0.10 9.68 22.27 0.22 0.31 16 7 C -0.06 0.39 10.04 22.34 0.22 0.62 16 8 C -0.07 0.13 10.04 22.24 0.22 0.35 16 9 C -0.08 -0.86 6.31 -19.69 -0.12 -0.99 16 10 C 0.26 4.93 9.97 22.77 0.23 5.15 16 11 O -0.68 -28.39 17.74 -128.58 -2.28 -30.67 16 12 O -0.55 -19.47 15.05 -128.58 -1.94 -21.41 16 13 C 0.07 1.42 7.74 71.18 0.55 1.97 16 14 N -0.62 -16.71 3.33 -811.79 -2.70 -19.41 16 15 C 0.11 2.42 6.47 86.73 0.56 2.99 16 16 C -0.11 -3.41 6.20 31.92 0.20 -3.21 16 17 C -0.09 -2.97 3.00 -9.26 -0.03 -3.00 16 18 C 0.01 0.45 5.35 29.85 0.16 0.61 16 19 C 0.07 3.77 7.37 138.58 1.02 4.79 16 20 N -0.42 -25.67 12.43 -51.30 -0.64 -26.31 16 21 N -0.23 -14.69 13.47 37.02 0.50 -14.19 16 22 N -0.22 -14.20 13.47 37.02 0.50 -13.70 16 23 N -0.40 -23.12 12.43 -51.30 -0.64 -23.76 16 24 C 0.12 3.51 6.38 86.86 0.55 4.07 16 25 H 0.14 1.23 8.14 -2.39 -0.02 1.21 16 26 H 0.08 1.90 8.14 -2.39 -0.02 1.88 16 27 H 0.05 1.53 7.29 -2.38 -0.02 1.52 16 28 H 0.12 1.48 8.01 -2.39 -0.02 1.46 16 29 H 0.21 -1.89 8.06 -2.91 -0.02 -1.92 16 30 H 0.21 -3.34 8.06 -2.91 -0.02 -3.36 16 31 H 0.21 -2.02 8.06 -2.91 -0.02 -2.05 16 32 H 0.34 13.31 9.30 -74.05 -0.69 12.62 16 33 H 0.08 1.29 8.14 -2.39 -0.02 1.27 16 34 H 0.08 1.28 8.14 -2.38 -0.02 1.26 16 35 H 0.07 1.55 8.14 -2.39 -0.02 1.53 16 36 H 0.11 1.64 8.14 -2.39 -0.02 1.62 16 37 H 0.06 1.99 8.14 -2.39 -0.02 1.97 16 38 H 0.09 2.61 7.92 -2.39 -0.02 2.59 16 39 H 0.05 2.11 8.14 -2.39 -0.02 2.09 16 40 H 0.10 3.32 7.98 -2.39 -0.02 3.30 16 41 H 0.08 3.03 8.14 -2.39 -0.02 3.01 16 42 H 0.09 2.36 8.04 -2.39 -0.02 2.34 16 43 H 0.06 2.06 8.03 -2.39 -0.02 2.04 16 Total: -1.00 -107.28 369.23 -3.64 -110.91 By element: Atomic # 1 Polarization: 35.43 SS G_CDS: -1.05 Total: 34.39 kcal Atomic # 6 Polarization: 20.14 SS G_CDS: 4.65 Total: 24.80 kcal Atomic # 7 Polarization: -94.39 SS G_CDS: -2.98 Total: -97.37 kcal Atomic # 8 Polarization: -68.46 SS G_CDS: -4.27 Total: -72.73 kcal Total: -107.28 -3.64 -110.91 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. REAL300019917066.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 226.055 kcal (2) G-P(sol) polarization free energy of solvation -107.276 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 118.779 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.638 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.914 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.141 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.29 seconds