Wall clock time and date at job start Mon Jan 13 2020 22:41:51 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 1.22258 * 1 3 3 O 1.22259 * 120.00112 * 2 1 4 4 C 1.47786 * 120.00025 * 179.97438 * 2 1 3 5 5 C 1.39665 * 120.01710 * 0.02562 * 4 2 1 6 6 C 1.37819 * 119.98624 * 179.97438 * 5 4 2 7 7 C 1.39536 * 120.01865 * 359.97438 * 6 5 4 8 8 C 1.48092 * 119.98787 * 180.02562 * 7 6 5 9 9 O 1.21517 * 120.00189 * 7.95928 * 8 7 6 10 10 N 1.34779 * 119.99716 * 187.96372 * 8 7 6 11 11 C 1.47126 * 125.59504 * 354.70824 * 10 8 7 12 12 C 1.54585 * 107.35833 * 179.04706 * 11 10 8 13 13 C 1.53746 * 102.75233 * 339.15697 * 12 11 10 14 14 C 1.52306 * 116.26510 * 162.65604 * 13 12 11 15 15 C 1.54059 * 86.61234 * 143.39349 * 14 13 12 16 16 C 1.52990 * 113.56883 * 220.97683 * 15 14 13 17 Xx 1.57003 * 109.47171 * 183.61349 * 16 15 14 18 17 O 1.41998 * 119.99896 * 0.02562 * 17 16 15 19 18 O 1.42002 * 119.99931 * 180.02562 * 17 16 15 20 19 C 1.52554 * 116.26062 * 264.99462 * 13 12 11 21 20 C 1.47708 * 125.58701 * 174.69070 * 10 8 7 22 21 C 1.39548 * 120.02600 * 0.27257 * 7 6 5 23 22 C 1.37824 * 120.01250 * 359.44931 * 22 7 6 24 23 H 1.08003 * 119.99945 * 359.94662 * 5 4 2 25 24 H 1.08000 * 119.99054 * 180.02562 * 6 5 4 26 25 H 1.09005 * 109.86402 * 59.61280 * 11 10 8 27 26 H 1.08994 * 109.86855 * 298.49948 * 11 10 8 28 27 H 1.09002 * 110.75394 * 220.83859 * 12 11 10 29 28 H 1.08998 * 110.74992 * 97.47271 * 12 11 10 30 29 H 1.09000 * 113.69179 * 28.96603 * 14 13 12 31 30 H 1.08998 * 113.77782 * 257.83113 * 14 13 12 32 31 H 1.08998 * 113.56452 * 90.29529 * 15 14 13 33 32 H 1.09002 * 109.47438 * 303.61555 * 16 15 14 34 33 H 1.09002 * 109.47072 * 63.61492 * 16 15 14 35 34 H 0.96700 * 113.99808 * 179.97438 * 18 17 16 36 35 H 0.96698 * 113.99776 * 180.02562 * 19 17 16 37 36 H 1.09002 * 113.76180 * 102.19841 * 20 13 12 38 37 H 1.09001 * 113.68969 * 330.99003 * 20 13 12 39 38 H 1.09007 * 110.39683 * 83.78099 * 21 10 8 40 39 H 1.08997 * 110.40174 * 321.37527 * 21 10 8 41 40 H 1.07996 * 119.99175 * 179.70298 * 22 7 6 42 41 H 1.07999 * 120.00854 * 180.27060 * 23 22 7 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9615 -1.2799 0.0006 5 6 1.2636 -2.4896 0.0006 6 6 1.9533 -3.6828 0.0006 7 6 3.3487 -3.6825 0.0000 8 6 4.0891 -4.9650 -0.0005 9 8 3.4903 -6.0123 -0.1463 10 7 5.4272 -4.9706 0.1607 11 6 6.2856 -3.7781 0.2366 12 6 7.7369 -4.2671 0.4472 13 6 7.5392 -5.6858 1.0059 14 6 8.7499 -6.6080 0.9472 15 6 8.2777 -7.1640 2.3042 16 6 9.4181 -7.4155 3.2925 17 8 7.4512 -8.3232 4.7129 18 8 9.7143 -8.3918 5.6736 19 6 7.5557 -5.8212 2.5254 20 6 6.2724 -6.1750 0.2904 21 6 4.0467 -2.4741 0.0052 22 6 3.3582 -1.2802 -0.0006 23 1 0.1835 -2.4899 0.0010 24 1 1.4136 -4.6183 0.0002 25 1 5.9795 -3.1542 1.0764 26 1 6.2165 -3.2121 -0.6923 27 1 8.2560 -3.6365 1.1690 28 1 8.2758 -4.2965 -0.4998 29 1 9.7036 -6.0826 0.9971 30 1 8.7086 -7.3363 0.1373 31 1 7.6004 -8.0134 2.2152 32 1 10.1467 -8.0899 2.8426 33 1 9.9015 -6.4698 3.5378 34 1 7.1919 -8.7238 5.5540 35 1 9.2689 -8.7867 6.4357 36 1 6.5650 -5.9243 2.9679 37 1 8.1690 -5.0714 3.0252 38 1 6.5213 -6.5723 -0.6937 39 1 5.7660 -6.9317 0.8896 40 1 5.1266 -2.4746 0.0097 41 1 3.8985 -0.3451 -0.0009 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850841.mol2 42 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 22:41:51 Heat of formation + Delta-G solvation = -54.723641 kcal Electronic energy + Delta-G solvation = -26608.346123 eV Core-core repulsion = 22494.177083 eV Total energy + Delta-G solvation = -4114.169040 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.149 amu Computer time = 1.91 seconds Orbital eigenvalues (eV) -42.18134 -40.92966 -39.97834 -38.47667 -37.37867 -35.11925 -33.03248 -32.74642 -32.19181 -32.02410 -31.76937 -30.27443 -27.83214 -26.98874 -25.82430 -24.30453 -23.37146 -21.76095 -21.08920 -20.78163 -19.67841 -18.32558 -17.66670 -17.33019 -17.07238 -16.51456 -16.28121 -15.84178 -15.75382 -15.48282 -15.40462 -15.35987 -14.99501 -14.76811 -14.72404 -14.50842 -14.37194 -14.15141 -13.75043 -13.44739 -13.30299 -13.16631 -13.06721 -12.70708 -12.37120 -11.84418 -11.72808 -11.31271 -11.21287 -11.13153 -10.94659 -10.84255 -10.54737 -10.43031 -10.09962 -10.02551 -9.93504 -9.92363 -9.70289 -6.33528 -1.81436 -0.43047 0.31999 1.57082 1.77909 2.57002 2.80800 3.10158 3.14833 3.23216 3.42533 3.46102 3.52103 3.60912 3.69139 3.83603 3.90063 3.92071 3.94763 4.19726 4.27189 4.35589 4.40682 4.46087 4.53146 4.65651 4.66531 4.72952 4.75418 4.87340 4.92055 4.95579 5.01572 5.07334 5.13252 5.21652 5.25449 5.28499 5.35414 5.56410 5.80785 6.26803 6.57668 6.76152 6.93836 7.73927 8.11527 Molecular weight = 305.15amu Principal moments of inertia in cm(-1) A = 0.021386 B = 0.003006 C = 0.002993 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1308.928078 B = 9311.815199 C = 9351.940217 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.500 3.500 3 O -0.717 6.717 4 C -0.149 4.149 5 C -0.101 4.101 6 C -0.076 4.076 7 C -0.138 4.138 8 C 0.577 3.423 9 O -0.578 6.578 10 N -0.609 5.609 11 C 0.064 3.936 12 C -0.102 4.102 13 C -0.092 4.092 14 C -0.048 4.048 15 C -0.177 4.177 16 C 0.401 3.599 17 O -0.755 6.755 18 O -0.798 6.798 19 C -0.126 4.126 20 C 0.120 3.880 21 C -0.111 4.111 22 C -0.093 4.093 23 H 0.118 0.882 24 H 0.140 0.860 25 H 0.083 0.917 26 H 0.095 0.905 27 H 0.119 0.881 28 H 0.114 0.886 29 H 0.157 0.843 30 H 0.119 0.881 31 H 0.115 0.885 32 H 0.188 0.812 33 H 0.186 0.814 34 H 0.322 0.678 35 H 0.323 0.677 36 H 0.040 0.960 37 H 0.127 0.873 38 H 0.092 0.908 39 H 0.054 0.946 40 H 0.205 0.795 41 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 30.819 -16.789 -2.314 35.172 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 -0.643 6.643 2 C 0.339 3.661 3 O -0.635 6.635 4 C -0.151 4.151 5 C -0.120 4.120 6 C -0.095 4.095 7 C -0.141 4.141 8 C 0.367 3.633 9 O -0.459 6.459 10 N -0.341 5.341 11 C -0.057 4.057 12 C -0.139 4.139 13 C -0.093 4.093 14 C -0.085 4.085 15 C -0.195 4.195 16 C 0.363 3.637 17 O -0.587 6.587 18 O -0.629 6.629 19 C -0.164 4.164 20 C -0.001 4.001 21 C -0.128 4.128 22 C -0.111 4.111 23 H 0.136 0.864 24 H 0.157 0.843 25 H 0.101 0.899 26 H 0.113 0.887 27 H 0.137 0.863 28 H 0.132 0.868 29 H 0.175 0.825 30 H 0.137 0.863 31 H 0.133 0.867 32 H 0.206 0.794 33 H 0.203 0.797 34 H 0.156 0.844 35 H 0.156 0.844 36 H 0.059 0.941 37 H 0.145 0.855 38 H 0.110 0.890 39 H 0.072 0.928 40 H 0.221 0.779 41 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges 30.814 -16.324 -3.731 35.070 hybrid contribution -2.296 -0.697 1.829 3.017 sum 28.518 -17.021 -1.902 33.266 Atomic orbital electron populations 1.90658 1.19421 1.91356 1.62846 1.17519 0.85853 0.86893 0.75827 1.90640 1.74178 1.35977 1.62747 1.22268 0.96810 0.97038 0.98987 1.21304 1.00421 0.91378 0.98852 1.21212 0.93677 0.97538 0.97041 1.20013 0.93818 0.93605 1.06676 1.17930 0.81410 0.87815 0.76106 1.90723 1.68672 1.34420 1.52128 1.48329 1.04606 1.10220 1.70901 1.23032 0.91914 0.87771 1.03003 1.22627 0.93151 0.93605 1.04551 1.21855 0.94612 0.97445 0.95394 1.23031 0.99042 0.97277 0.89121 1.24201 0.99851 1.00777 0.94624 1.33013 0.89355 0.95747 0.45553 1.93406 1.44196 1.86613 1.34480 1.93341 1.41593 1.86826 1.41167 1.23173 1.01714 0.96151 0.95316 1.22043 0.89904 0.86993 1.01157 1.23024 1.03902 0.89339 0.96532 1.21515 0.92354 0.99582 0.97680 0.86353 0.84269 0.89913 0.88703 0.86277 0.86755 0.82510 0.86250 0.86710 0.79434 0.79694 0.84437 0.84399 0.94105 0.85467 0.88994 0.92764 0.77861 0.84739 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 -53.94 17.23 17.92 0.31 -53.63 16 2 C 0.50 34.20 8.01 70.35 0.56 34.76 16 3 O -0.72 -51.90 17.23 17.92 0.31 -51.59 16 4 C -0.15 -7.95 5.88 -20.06 -0.12 -8.07 16 5 C -0.10 -4.83 9.58 22.52 0.22 -4.62 16 6 C -0.08 -3.02 9.58 22.48 0.22 -2.80 16 7 C -0.14 -4.75 5.88 -20.03 -0.12 -4.87 16 8 C 0.58 17.83 7.81 86.86 0.68 18.50 16 9 O -0.58 -21.94 16.68 -3.77 -0.06 -22.00 16 10 N -0.61 -11.90 3.34 -830.75 -2.77 -14.68 16 11 C 0.06 0.68 4.89 86.80 0.42 1.10 16 12 C -0.10 0.03 6.35 31.39 0.20 0.23 16 13 C -0.09 -0.18 0.93 -52.17 -0.05 -0.23 16 14 C -0.05 0.38 7.01 30.72 0.22 0.60 16 15 C -0.18 -0.16 3.18 -10.11 -0.03 -0.19 16 16 C 0.40 -0.40 9.52 71.98 0.68 0.29 16 17 O -0.76 -23.30 16.57 -127.47 -2.11 -25.41 16 18 O -0.80 -24.54 17.78 -127.47 -2.27 -26.81 16 19 C -0.13 -0.69 6.95 30.80 0.21 -0.47 16 20 C 0.12 1.53 6.15 86.32 0.53 2.06 16 21 C -0.11 -3.46 8.58 22.49 0.19 -3.26 16 22 C -0.09 -3.93 9.58 22.52 0.22 -3.71 16 23 H 0.12 5.88 7.63 -2.91 -0.02 5.86 16 24 H 0.14 5.17 7.66 -2.91 -0.02 5.15 16 25 H 0.08 1.00 6.65 -2.38 -0.02 0.98 16 26 H 0.10 0.90 6.81 -2.39 -0.02 0.88 16 27 H 0.12 -0.56 8.00 -2.39 -0.02 -0.57 16 28 H 0.11 -0.52 8.14 -2.39 -0.02 -0.54 16 29 H 0.16 -2.66 8.10 -2.39 -0.02 -2.68 16 30 H 0.12 -1.13 8.12 -2.39 -0.02 -1.15 16 31 H 0.12 0.99 7.78 -2.39 -0.02 0.97 16 32 H 0.19 -2.04 8.14 -2.39 -0.02 -2.06 16 33 H 0.19 -1.90 7.88 -2.39 -0.02 -1.92 16 34 H 0.32 9.79 8.90 -74.06 -0.66 9.13 16 35 H 0.32 9.61 8.90 -74.06 -0.66 8.95 16 36 H 0.04 0.68 8.13 -2.39 -0.02 0.66 16 37 H 0.13 -0.05 7.83 -2.39 -0.02 -0.07 16 38 H 0.09 0.90 8.14 -2.38 -0.02 0.88 16 39 H 0.05 1.03 8.04 -2.39 -0.02 1.01 16 40 H 0.21 4.05 2.74 -8.52 -0.02 4.02 16 41 H 0.13 5.57 7.63 -2.91 -0.02 5.55 16 Total: -1.00 -125.53 343.96 -4.21 -129.74 By element: Atomic # 1 Polarization: 36.70 SS G_CDS: -1.65 Total: 35.05 kcal Atomic # 6 Polarization: 25.29 SS G_CDS: 4.03 Total: 29.32 kcal Atomic # 7 Polarization: -11.90 SS G_CDS: -2.77 Total: -14.68 kcal Atomic # 8 Polarization: -175.62 SS G_CDS: -3.82 Total: -179.44 kcal Total: -125.53 -4.21 -129.74 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. REAL300009850841.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 75.020 kcal (2) G-P(sol) polarization free energy of solvation -125.529 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -50.509 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.214 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.743 kcal (6) G-S(sol) free energy of system = (1) + (5) -54.724 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.92 seconds