Wall clock time and date at job start Mon Jan 13 2020 20:39:26 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 1.50698 * 120.00241 * 2 1 4 4 C 1.53008 * 109.47078 * 0.02562 * 3 2 1 5 5 C 1.50698 * 109.47078 * 179.97438 * 4 3 2 6 6 C 1.38072 * 120.14011 * 264.97546 * 5 4 3 7 7 C 1.38399 * 120.05272 * 180.02562 * 6 5 4 8 8 C 1.38365 * 120.38274 * 0.02562 * 7 6 5 9 9 C 1.38048 * 120.04967 * 359.92674 * 8 7 6 10 10 C 1.39095 * 120.14723 * 84.99716 * 5 4 3 11 Xx 1.57018 * 132.96968 * 359.95918 * 10 5 4 12 11 O 1.41996 * 126.48345 * 359.97438 * 11 10 5 13 12 O 1.42113 * 107.04086 * 180.02562 * 11 10 5 14 13 C 1.42664 * 108.78305 * 0.02562 * 13 11 10 15 14 N 1.34769 * 119.99899 * 180.02562 * 2 1 3 16 15 C 1.46502 * 119.99970 * 354.99943 * 15 2 1 17 16 C 1.50703 * 115.55125 * 279.60373 * 16 15 2 18 17 N 1.32104 * 126.53832 * 174.41543 * 17 16 15 19 18 N 1.28938 * 107.64442 * 179.87248 * 18 17 16 20 19 N 1.28788 * 108.89108 * 0.39968 * 19 18 17 21 20 N 1.28942 * 108.89166 * 359.74934 * 20 19 18 22 21 C 1.52999 * 117.50029 * 133.89975 * 16 15 2 23 22 C 1.52998 * 117.50024 * 65.27366 * 16 15 2 24 23 H 1.08997 * 109.47584 * 240.00983 * 3 2 1 25 24 H 1.08998 * 109.46975 * 120.00205 * 3 2 1 26 25 H 1.09001 * 109.47337 * 59.99291 * 4 3 2 27 26 H 1.08998 * 109.46759 * 299.99571 * 4 3 2 28 27 H 1.07997 * 119.96919 * 0.04166 * 6 5 4 29 28 H 1.07997 * 119.80559 * 179.97438 * 7 6 5 30 29 H 1.08000 * 119.96160 * 180.02562 * 8 7 6 31 30 H 0.96696 * 114.00692 * 180.02562 * 12 11 10 32 31 H 1.09000 * 109.50348 * 119.98366 * 14 13 11 33 32 H 1.09002 * 109.49832 * 240.05455 * 14 13 11 34 33 H 0.97002 * 120.00240 * 175.00466 * 15 2 1 35 34 H 1.09001 * 117.49873 * 359.97438 * 22 16 15 36 35 H 1.08994 * 117.50036 * 145.01966 * 22 16 15 37 36 H 1.09001 * 117.50470 * 214.98009 * 23 16 15 38 37 H 1.09004 * 117.49828 * 0.02562 * 23 16 15 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 1.9664 1.3051 0.0000 4 6 0.9721 2.4681 0.0006 5 6 1.7257 3.7731 0.0013 6 6 1.9818 4.4252 1.1911 7 6 2.6736 5.6239 1.1895 8 6 3.1122 6.1772 -0.0004 9 6 2.8625 5.5333 -1.1957 10 6 2.1658 4.3262 -1.1967 11 8 1.4202 2.6865 -3.1686 12 8 2.7015 4.8531 -3.4832 13 6 3.2037 5.8733 -2.6216 14 7 1.8867 -1.1671 -0.0005 15 6 1.1583 -2.4335 0.1095 16 6 0.7403 -2.8239 1.5038 17 7 -0.0093 -3.8587 1.8394 18 7 -0.1364 -3.8493 3.1225 19 7 0.5028 -2.8372 3.5975 20 7 1.0487 -2.1933 2.6228 21 6 1.5466 -3.5578 -0.8528 22 6 0.2233 -2.8130 -1.0406 23 1 2.5929 1.3629 -0.8900 24 1 2.5930 1.3627 0.8900 25 1 0.3457 2.4101 0.8908 26 1 0.3452 2.4105 -0.8891 27 1 1.6423 3.9993 2.1236 28 1 2.8714 6.1307 2.1224 29 1 3.6518 7.1127 0.0063 30 1 1.4564 2.5802 -4.1290 31 1 4.2861 5.9419 -2.7312 32 1 2.7500 6.8285 -2.8858 33 1 2.8539 -1.1688 -0.0737 34 1 2.3438 -3.3551 -1.5681 35 1 1.4999 -4.5800 -0.4776 36 1 -0.6939 -3.3453 -0.7889 37 1 0.1505 -2.1206 -1.8793 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300019943372.mol2 38 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 20:39:26 Heat of formation + Delta-G solvation = 146.248292 kcal Electronic energy + Delta-G solvation = -25562.015559 eV Core-core repulsion = 21575.769775 eV Total energy + Delta-G solvation = -3986.245783 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 1.65 seconds Orbital eigenvalues (eV) -43.40622 -41.31963 -40.74885 -38.33302 -36.48144 -35.03750 -34.04661 -33.05317 -32.83910 -31.92166 -31.51529 -31.01058 -26.73024 -26.42925 -24.50055 -23.62708 -22.93866 -22.79233 -22.16256 -21.45773 -20.63313 -18.32565 -17.80387 -17.32403 -17.13880 -16.60973 -16.34344 -16.05987 -15.97986 -15.82125 -15.53321 -15.31873 -14.82606 -14.60985 -14.53644 -14.17890 -14.07325 -13.86735 -13.53615 -13.12850 -12.69342 -12.53367 -12.49477 -12.23813 -12.03903 -11.87596 -11.48305 -11.37943 -11.00559 -10.83666 -10.72420 -10.70062 -10.55999 -10.24379 -10.01728 -9.91189 -9.70119 -6.85019 -2.90562 -0.56161 -0.34737 1.60970 1.91739 1.97903 2.10802 2.11585 2.75116 2.97173 3.00236 3.25372 3.36302 3.45882 3.64474 3.80025 3.82648 3.93141 3.96702 4.04004 4.19317 4.39993 4.42054 4.50685 4.55211 4.55851 4.59635 4.67206 4.81339 4.84039 4.92412 4.97734 4.99912 5.02825 5.14091 5.28776 5.53683 5.60910 5.61443 5.84544 6.26333 6.34391 6.53104 7.28217 8.99232 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.021044 B = 0.003708 C = 0.003277 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1330.213574 B = 7549.366188 C = 8541.151569 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.580 6.580 2 C 0.516 3.484 3 C -0.119 4.119 4 C -0.065 4.065 5 C -0.081 4.081 6 C -0.067 4.067 7 C -0.062 4.062 8 C -0.068 4.068 9 C -0.074 4.074 10 C 0.264 3.736 11 O -0.667 6.667 12 O -0.541 6.541 13 C 0.077 3.923 14 N -0.675 5.675 15 C 0.175 3.825 16 C 0.096 3.904 17 N -0.401 5.401 18 N -0.220 5.220 19 N -0.220 5.220 20 N -0.390 5.390 21 C -0.123 4.123 22 C -0.147 4.147 23 H 0.103 0.897 24 H 0.131 0.869 25 H 0.098 0.902 26 H 0.062 0.938 27 H 0.195 0.805 28 H 0.210 0.790 29 H 0.214 0.786 30 H 0.341 0.659 31 H 0.086 0.914 32 H 0.086 0.914 33 H 0.417 0.583 34 H 0.142 0.858 35 H 0.099 0.901 36 H 0.082 0.918 37 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.237 24.991 -4.429 28.624 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 -0.459 6.459 2 C 0.305 3.695 3 C -0.159 4.159 4 C -0.103 4.103 5 C -0.082 4.082 6 C -0.084 4.084 7 C -0.079 4.079 8 C -0.085 4.085 9 C -0.075 4.075 10 C 0.255 3.745 11 O -0.498 6.498 12 O -0.487 6.487 13 C -0.004 4.004 14 N -0.326 5.326 15 C 0.083 3.917 16 C -0.187 4.187 17 N -0.265 5.265 18 N -0.211 5.211 19 N -0.212 5.212 20 N -0.254 5.254 21 C -0.162 4.162 22 C -0.186 4.186 23 H 0.121 0.879 24 H 0.149 0.851 25 H 0.116 0.884 26 H 0.080 0.920 27 H 0.212 0.788 28 H 0.227 0.773 29 H 0.231 0.769 30 H 0.175 0.825 31 H 0.104 0.896 32 H 0.103 0.897 33 H 0.255 0.745 34 H 0.160 0.840 35 H 0.117 0.883 36 H 0.101 0.899 37 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges 11.979 24.647 -2.772 27.544 hybrid contribution -0.118 -0.886 -2.289 2.457 sum 11.861 23.762 -5.062 27.036 Atomic orbital electron populations 1.90682 1.16399 1.88160 1.50677 1.21200 0.87949 0.86335 0.74047 1.21595 0.98736 0.89088 1.06443 1.20297 0.96796 0.88400 1.04812 1.20762 1.00545 0.99579 0.87288 1.21871 0.98055 0.95213 0.93306 1.22213 0.91812 0.93036 1.00808 1.21731 0.99139 1.01481 0.86145 1.23045 0.96683 0.88628 0.99113 1.30247 1.06777 0.87215 0.50223 1.93467 1.82542 1.49515 1.24317 1.95040 1.80051 1.39883 1.33773 1.20930 0.99999 0.94498 0.85009 1.44878 1.10430 1.03077 1.74218 1.17551 1.02960 0.87227 0.83920 1.25144 1.02598 0.94792 0.96198 1.74485 1.21085 1.23584 1.07396 1.77882 1.22304 1.18670 1.02288 1.77859 1.13160 1.04893 1.25282 1.74460 1.25326 1.28478 0.97111 1.23443 0.98539 0.95450 0.98729 1.23095 0.95103 1.02534 0.97895 0.87862 0.85139 0.88362 0.91974 0.78823 0.77277 0.76896 0.82450 0.89624 0.89657 0.74517 0.84017 0.88260 0.89907 0.87631 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 -28.27 15.55 -3.04 -0.05 -28.32 16 2 C 0.52 19.85 7.76 87.66 0.68 20.53 16 3 C -0.12 -3.17 5.68 29.85 0.17 -3.00 16 4 C -0.07 -1.70 4.62 29.85 0.14 -1.57 16 5 C -0.08 -1.40 5.16 -19.70 -0.10 -1.50 16 6 C -0.07 -0.43 9.68 22.27 0.22 -0.21 16 7 C -0.06 0.04 10.04 22.34 0.22 0.27 16 8 C -0.07 -0.10 10.04 22.25 0.22 0.12 16 9 C -0.07 -0.99 6.31 -19.70 -0.12 -1.11 16 10 C 0.26 5.80 9.97 22.75 0.23 6.03 16 11 O -0.67 -27.52 17.75 -128.58 -2.28 -29.80 16 12 O -0.54 -19.12 15.05 -128.58 -1.94 -21.06 16 13 C 0.08 1.51 7.74 71.18 0.55 2.06 16 14 N -0.67 -24.81 5.37 -426.33 -2.29 -27.10 16 15 C 0.18 7.74 2.23 2.86 0.01 7.75 16 16 C 0.10 5.52 7.68 138.59 1.06 6.59 16 17 N -0.40 -24.98 12.36 -51.29 -0.63 -25.62 16 18 N -0.22 -14.45 13.47 37.02 0.50 -13.95 16 19 N -0.22 -14.34 13.47 37.02 0.50 -13.84 16 20 N -0.39 -23.84 12.36 -51.29 -0.63 -24.47 16 21 C -0.12 -4.26 10.16 30.60 0.31 -3.95 16 22 C -0.15 -5.96 9.50 30.60 0.29 -5.67 16 23 H 0.10 2.65 8.14 -2.39 -0.02 2.63 16 24 H 0.13 2.60 8.14 -2.39 -0.02 2.58 16 25 H 0.10 2.50 8.01 -2.39 -0.02 2.48 16 26 H 0.06 2.15 7.30 -2.39 -0.02 2.13 16 27 H 0.19 0.46 8.06 -2.91 -0.02 0.43 16 28 H 0.21 -1.98 8.06 -2.91 -0.02 -2.00 16 29 H 0.21 -1.53 8.06 -2.91 -0.02 -1.55 16 30 H 0.34 12.78 9.30 -74.06 -0.69 12.09 16 31 H 0.09 1.32 8.14 -2.39 -0.02 1.30 16 32 H 0.09 1.34 8.14 -2.39 -0.02 1.32 16 33 H 0.42 11.78 8.83 -92.71 -0.82 10.96 16 34 H 0.14 3.60 8.14 -2.39 -0.02 3.58 16 35 H 0.10 3.63 8.14 -2.39 -0.02 3.61 16 36 H 0.08 3.71 8.14 -2.39 -0.02 3.69 16 37 H 0.11 3.99 8.14 -2.38 -0.02 3.97 16 Total: -1.00 -105.87 334.71 -4.72 -110.59 By element: Atomic # 1 Polarization: 49.00 SS G_CDS: -1.77 Total: 47.23 kcal Atomic # 6 Polarization: 22.46 SS G_CDS: 3.88 Total: 26.33 kcal Atomic # 7 Polarization: -102.41 SS G_CDS: -2.56 Total: -104.97 kcal Atomic # 8 Polarization: -74.91 SS G_CDS: -4.26 Total: -79.18 kcal Total: -105.87 -4.72 -110.59 kcal The number of atoms in the molecule is 37 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. REAL300019943372.mol2 38 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 256.837 kcal (2) G-P(sol) polarization free energy of solvation -105.868 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 150.969 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.721 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.588 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.248 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.65 seconds