Wall clock time and date at job start Wed Jan 15 2020 12:12:18 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21600 * 1 3 3 C 1.47503 * 120.00085 * 2 1 4 4 N 1.31181 * 122.57831 * 185.54102 * 3 2 1 5 5 S 1.56196 * 108.93435 * 179.97438 * 4 3 2 6 6 N 1.69341 * 97.40046 * 359.97438 * 5 4 3 7 7 C 1.30917 * 106.29770 * 359.97438 * 6 5 4 8 8 O 1.35788 * 123.73868 * 179.97438 * 7 6 5 9 9 N 1.34781 * 119.99372 * 180.02562 * 2 1 3 10 10 C 1.48209 * 119.97744 * 5.61861 * 9 2 1 11 11 C 1.47139 * 110.34564 * 102.46269 * 10 9 2 12 12 C 1.53797 * 111.83862 * 58.29858 * 11 10 9 13 13 N 1.43460 * 107.96356 * 281.67385 * 12 11 10 14 14 C 1.34778 * 118.93745 * 273.63169 * 13 12 11 15 15 O 1.21549 * 120.00237 * 6.16496 * 14 13 12 16 16 C 1.47868 * 119.99937 * 186.17039 * 14 13 12 17 17 C 1.39723 * 120.12317 * 214.94665 * 16 14 13 18 18 C 1.38061 * 120.22897 * 179.77822 * 17 16 14 19 19 C 1.38143 * 120.26845 * 0.48495 * 18 17 16 20 20 C 1.39603 * 119.89337 * 359.76716 * 19 18 17 21 21 C 1.38841 * 120.25730 * 359.97438 * 20 19 18 22 Xx 1.57051 * 106.89745 * 179.97438 * 20 19 18 23 22 O 1.42004 * 126.47562 * 180.02562 * 22 20 19 24 23 O 1.42092 * 107.05205 * 0.02562 * 22 20 19 25 24 C 1.42644 * 108.81582 * 359.97438 * 24 22 20 26 25 C 1.48856 * 122.12367 * 93.65228 * 13 12 11 27 26 C 1.43618 * 119.96403 * 185.34053 * 9 2 1 28 27 H 1.09000 * 109.32616 * 222.73715 * 10 9 2 29 28 H 1.09001 * 109.32222 * 342.19590 * 10 9 2 30 29 H 1.09001 * 109.00672 * 178.90522 * 11 10 9 31 30 H 1.09000 * 109.00849 * 297.77091 * 11 10 9 32 31 H 1.09005 * 109.76230 * 41.28768 * 12 11 10 33 32 H 1.09004 * 109.76357 * 162.05431 * 12 11 10 34 33 H 1.08003 * 119.88188 * 0.02562 * 17 16 14 35 34 H 1.08000 * 119.86643 * 180.25765 * 18 17 16 36 35 H 1.08002 * 120.20218 * 179.97438 * 21 20 19 37 36 H 0.96698 * 113.99708 * 180.02562 * 23 22 20 38 37 H 1.09004 * 109.50047 * 240.01020 * 25 24 22 39 38 H 1.09000 * 109.46131 * 119.96855 * 25 24 22 40 39 H 1.08996 * 109.48159 * 80.58086 * 26 13 12 41 40 H 1.09001 * 109.47942 * 200.60266 * 26 13 12 42 41 H 1.08997 * 108.87961 * 31.47295 * 27 9 2 43 42 H 1.09003 * 108.87365 * 149.90535 * 27 9 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 1.2160 0.0000 0.0000 3 6 1.9535 1.2774 0.0000 4 7 3.2595 1.3390 -0.1067 5 16 3.7009 2.8369 -0.0718 6 7 2.1577 3.5152 0.0896 7 6 1.3161 2.5126 0.1113 8 8 -0.0286 2.6591 0.2311 9 7 1.8898 -1.1673 -0.0005 10 6 1.1534 -2.4473 -0.1268 11 6 1.2706 -2.9720 -1.4965 12 6 2.7380 -3.1920 -1.9012 13 7 3.2987 -1.9166 -2.2432 14 6 3.1563 -1.4583 -3.5027 15 8 2.4668 -2.0675 -4.2969 16 6 3.8391 -0.2142 -3.9183 17 6 3.2259 0.6521 -4.8270 18 6 3.8594 1.8165 -5.2130 19 6 5.1082 2.1289 -4.7118 20 6 5.7306 1.2665 -3.8074 21 6 5.0991 0.0959 -3.4091 22 8 8.0872 1.3761 -2.5548 23 8 7.2146 3.1268 -4.1697 24 6 6.0295 3.2968 -4.9451 25 6 4.0329 -1.0833 -1.2522 26 6 3.3213 -1.1693 0.1153 27 1 1.5675 -3.1723 0.5739 28 1 0.1017 -2.2830 0.1078 29 1 0.7387 -3.9213 -1.5597 30 1 0.8152 -2.2634 -2.1882 31 1 3.2895 -3.6252 -1.0667 32 1 2.7868 -3.8590 -2.7620 33 1 2.2513 0.4121 -5.2257 34 1 3.3783 2.4840 -5.9126 35 1 5.5816 -0.5708 -2.7098 36 1 8.8786 1.9240 -2.4620 37 1 6.2906 3.3491 -6.0021 38 1 5.5301 4.2189 -4.6477 39 1 5.0550 -1.4495 -1.1556 40 1 4.0485 -0.0468 -1.5892 41 1 3.6273 -0.3165 0.7211 42 1 3.6332 -2.0855 0.6168 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031698134.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:12:18 Heat of formation + Delta-G solvation = 118.197176 kcal Electronic energy + Delta-G solvation = -36343.629587 eV Core-core repulsion = 31461.391289 eV Total energy + Delta-G solvation = -4882.238298 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 9.03 seconds Orbital eigenvalues (eV) -41.24394 -40.20526 -39.09789 -38.20619 -36.91644 -34.87835 -34.58267 -33.84515 -32.86671 -31.53050 -31.28750 -30.67110 -30.59438 -28.71503 -27.33208 -25.89987 -25.41181 -23.46821 -22.90859 -22.49259 -21.45350 -20.16010 -19.55456 -18.82932 -18.43661 -17.46496 -17.11608 -16.60051 -16.18568 -15.83888 -15.73655 -15.49192 -15.10893 -14.75311 -14.63901 -14.25329 -14.22621 -13.88808 -13.87235 -13.65209 -13.62039 -13.27343 -13.14572 -13.03494 -12.84612 -12.70462 -12.55515 -12.12870 -11.75862 -11.70746 -11.57660 -11.34328 -11.06004 -10.85690 -10.66196 -10.21856 -9.74893 -9.68499 -9.61717 -9.52027 -9.49861 -9.05116 -8.90245 -8.75041 -8.52437 -8.43997 -8.29048 -6.56448 -5.51588 -1.63198 0.31727 0.67835 0.98116 2.09464 2.38486 2.65174 2.70036 3.03596 3.16324 3.22619 3.93301 3.98836 4.11400 4.32594 4.49183 4.55452 4.65728 4.77340 4.81348 4.89832 4.98136 5.02988 5.13062 5.24092 5.29132 5.37174 5.38793 5.50872 5.57527 5.65175 5.65766 5.69239 5.73108 5.75800 5.86787 5.89010 5.92751 6.03317 6.04390 6.13058 6.42986 6.67877 6.91080 7.01246 7.44402 7.79088 7.87449 7.97421 8.46445 8.56163 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008186 B = 0.005388 C = 0.004066 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3419.577896 B = 5195.727843 C = 6885.494926 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.494 6.494 2 C 0.598 3.402 3 C -0.015 4.015 4 N -0.509 5.509 5 S 0.506 5.494 6 N -0.571 5.571 7 C 0.374 3.626 8 O -0.576 6.576 9 N -0.598 5.598 10 C 0.118 3.882 11 C -0.158 4.158 12 C 0.122 3.878 13 N -0.595 5.595 14 C 0.566 3.434 15 O -0.524 6.524 16 C -0.105 4.105 17 C -0.053 4.053 18 C -0.109 4.109 19 C -0.063 4.063 20 C 0.244 3.756 21 C -0.102 4.102 22 O -0.650 6.650 23 O -0.490 6.490 24 C 0.097 3.903 25 C 0.079 3.921 26 C 0.102 3.898 27 H 0.073 0.927 28 H 0.094 0.906 29 H 0.084 0.916 30 H 0.074 0.926 31 H 0.082 0.918 32 H 0.086 0.914 33 H 0.154 0.846 34 H 0.163 0.837 35 H 0.167 0.833 36 H 0.333 0.667 37 H 0.059 0.941 38 H 0.063 0.937 39 H 0.082 0.918 40 H 0.105 0.895 41 H 0.116 0.884 42 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.619 -10.708 -3.390 12.145 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 -0.365 6.365 2 C 0.382 3.618 3 C -0.201 4.201 4 N -0.355 5.355 5 S 0.540 5.460 6 N -0.451 5.451 7 C 0.157 3.843 8 O -0.484 6.484 9 N -0.333 5.333 10 C -0.003 4.003 11 C -0.197 4.197 12 C -0.002 4.002 13 N -0.327 5.327 14 C 0.353 3.647 15 O -0.401 6.401 16 C -0.108 4.108 17 C -0.072 4.072 18 C -0.127 4.127 19 C -0.064 4.064 20 C 0.227 3.773 21 C -0.121 4.121 22 O -0.476 6.476 23 O -0.426 6.426 24 C 0.015 3.985 25 C -0.044 4.044 26 C -0.024 4.024 27 H 0.091 0.909 28 H 0.112 0.888 29 H 0.102 0.898 30 H 0.092 0.908 31 H 0.100 0.900 32 H 0.104 0.896 33 H 0.171 0.829 34 H 0.180 0.820 35 H 0.184 0.816 36 H 0.167 0.833 37 H 0.077 0.923 38 H 0.081 0.919 39 H 0.100 0.900 40 H 0.123 0.877 41 H 0.134 0.866 42 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 4.435 -10.530 -3.829 12.050 hybrid contribution -0.234 -0.356 0.344 0.548 sum 4.201 -10.887 -3.484 12.178 Atomic orbital electron populations 1.90840 1.12415 1.85846 1.47391 1.17113 0.86415 0.81508 0.76799 1.23174 0.88247 0.98756 1.09952 1.72689 1.16916 1.26894 1.19010 1.82150 1.19061 0.89992 1.54811 1.77534 0.99633 1.26624 1.41321 1.20893 0.93272 0.84561 0.85595 1.93971 1.03506 1.91258 1.59648 1.47380 1.06580 1.05687 1.73664 1.20689 0.99111 0.83942 0.96558 1.21531 0.97461 1.02524 0.98174 1.21125 0.93273 0.84362 1.01408 1.47705 1.55381 1.19927 1.09720 1.17966 0.80614 0.83821 0.82298 1.90800 1.39076 1.57870 1.52386 1.19761 0.92617 0.97738 1.00718 1.21454 1.00581 0.91793 0.93368 1.21029 0.92579 0.97810 1.01288 1.23884 0.94481 0.95527 0.92540 1.30682 0.61026 0.93009 0.92584 1.21867 0.92833 0.96501 1.00864 1.93525 1.37323 1.45524 1.71186 1.95005 1.31351 1.52255 1.64001 1.20461 0.89204 0.91799 0.97041 1.23499 0.94743 0.96666 0.89490 1.21685 0.80351 1.04175 0.96197 0.90866 0.88763 0.89758 0.90752 0.89991 0.89574 0.82869 0.82004 0.81562 0.83347 0.92346 0.91949 0.90041 0.87749 0.86633 0.90950 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 103. 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 -0.49 -12.05 15.16 -12.87 -0.20 -12.25 16 2 C 0.60 12.31 7.64 -12.48 -0.10 12.22 16 3 C -0.02 -0.33 6.43 -83.92 -0.54 -0.87 16 4 N -0.51 -9.19 5.71 24.03 0.14 -9.05 16 5 S 0.51 9.33 24.20 -107.50 -2.60 6.73 16 6 N -0.57 -13.73 12.18 28.49 0.35 -13.38 16 7 C 0.37 9.77 8.18 -17.49 -0.14 9.62 16 8 O -0.58 -17.95 17.65 -37.23 -0.66 -18.60 16 9 N -0.60 -8.99 2.47 -178.21 -0.44 -9.43 16 10 C 0.12 1.42 5.73 -5.92 -0.03 1.39 16 11 C -0.16 -1.76 5.62 -29.13 -0.16 -1.93 16 12 C 0.12 1.24 5.29 -5.24 -0.03 1.21 16 13 N -0.60 -7.36 2.50 -173.85 -0.44 -7.79 16 14 C 0.57 8.12 7.06 -12.32 -0.09 8.03 16 15 O -0.52 -8.60 16.24 5.32 0.09 -8.51 16 16 C -0.10 -1.44 5.14 -104.97 -0.54 -1.98 16 17 C -0.05 -0.67 9.60 -39.09 -0.38 -1.04 16 18 C -0.11 -1.26 10.02 -39.68 -0.40 -1.65 16 19 C -0.06 -0.90 6.31 -104.21 -0.66 -1.55 16 20 C 0.24 3.94 10.26 -38.85 -0.40 3.54 16 21 C -0.10 -1.42 7.50 -38.93 -0.29 -1.71 16 22 O -0.65 -13.98 18.54 -56.57 -1.05 -15.03 16 23 O -0.49 -10.30 15.05 -56.57 -0.85 -11.15 16 24 C 0.10 1.51 7.74 35.94 0.28 1.79 16 25 C 0.08 0.95 4.66 -2.01 -0.01 0.94 16 26 C 0.10 1.25 4.72 -4.84 -0.02 1.23 16 27 H 0.07 0.64 8.06 -51.93 -0.42 0.22 16 28 H 0.09 1.30 7.08 -51.93 -0.37 0.93 16 29 H 0.08 0.74 8.14 -51.93 -0.42 0.32 16 30 H 0.07 1.12 7.75 -51.93 -0.40 0.71 16 31 H 0.08 0.62 7.58 -51.93 -0.39 0.23 16 32 H 0.09 0.89 7.50 -51.93 -0.39 0.50 16 33 H 0.15 1.76 8.00 -52.48 -0.42 1.34 16 34 H 0.16 1.32 8.06 -52.49 -0.42 0.90 16 35 H 0.17 2.08 5.61 -52.49 -0.29 1.79 16 36 H 0.33 6.30 9.30 45.56 0.42 6.72 16 37 H 0.06 0.79 8.14 -51.93 -0.42 0.37 16 38 H 0.06 0.90 8.14 -51.93 -0.42 0.48 16 39 H 0.08 0.78 7.26 -51.93 -0.38 0.41 16 40 H 0.10 1.49 3.55 -51.93 -0.18 1.30 16 41 H 0.12 1.59 5.41 -51.93 -0.28 1.31 16 42 H 0.07 0.65 7.73 -51.93 -0.40 0.25 16 LS Contribution 358.95 15.07 5.41 5.41 Total: -1.00 -37.07 358.95 -8.95 -46.03 By element: Atomic # 1 Polarization: 22.98 SS G_CDS: -5.20 Total: 17.78 kcal Atomic # 6 Polarization: 32.74 SS G_CDS: -3.51 Total: 29.24 kcal Atomic # 7 Polarization: -39.26 SS G_CDS: -0.39 Total: -39.65 kcal Atomic # 8 Polarization: -62.87 SS G_CDS: -2.67 Total: -65.54 kcal Atomic # 16 Polarization: 9.33 SS G_CDS: -2.60 Total: 6.73 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -37.07 -8.95 -46.03 kcal The number of atoms in the molecule is 42 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. REAL300031698134.mol2 43 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 164.224 kcal (2) G-P(sol) polarization free energy of solvation -37.073 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 127.151 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.954 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.027 kcal (6) G-S(sol) free energy of system = (1) + (5) 118.197 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.03 seconds