Wall clock time and date at job start Thu Jan 16 2020 20:13:16 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 C 2 2 N 1.46497 * 1 3 3 C 1.46502 * 119.99912 * 2 1 4 4 C 1.52994 * 109.47271 * 270.00694 * 3 2 1 5 5 C 1.53498 * 114.20737 * 175.00002 * 4 3 2 6 6 N 1.47071 * 87.98595 * 139.84925 * 5 4 3 7 7 C 1.34775 * 136.05288 * 152.84649 * 6 5 4 8 8 O 1.21543 * 120.00493 * 3.57900 * 7 6 5 9 9 C 1.47864 * 119.99588 * 183.58031 * 7 6 5 10 10 C 1.39723 * 120.12544 * 171.84369 * 9 7 6 11 11 C 1.38058 * 120.22859 * 180.23390 * 10 9 7 12 12 C 1.38142 * 120.27485 * 359.79573 * 11 10 9 13 13 C 1.39604 * 119.89005 * 359.97438 * 12 11 10 14 14 C 1.38844 * 120.25395 * 359.97438 * 13 12 11 15 Xx 1.57049 * 106.89972 * 180.02562 * 13 12 11 16 15 O 1.42003 * 126.47790 * 179.97438 * 15 13 12 17 16 O 1.42090 * 107.04990 * 0.02562 * 15 13 12 18 17 C 1.42637 * 108.81577 * 359.97438 * 17 15 13 19 18 C 1.47066 * 87.88630 * 333.10137 * 6 5 4 20 19 C 1.34778 * 119.99959 * 180.02562 * 2 1 3 21 20 O 1.21595 * 119.99451 * 185.41373 * 20 2 1 22 21 C 1.47508 * 119.99895 * 5.41556 * 20 2 1 23 22 N 1.31165 * 122.58181 * 5.61375 * 22 20 2 24 23 S 1.56199 * 108.93523 * 179.89116 * 23 22 20 25 24 N 1.69338 * 97.39959 * 0.32571 * 24 23 22 26 25 C 1.30922 * 106.29890 * 359.81178 * 25 24 23 27 26 O 1.35786 * 123.73968 * 179.97438 * 26 25 24 28 27 H 1.08994 * 109.47739 * 95.87989 * 1 2 3 29 28 H 1.09008 * 109.47037 * 215.88359 * 1 2 3 30 29 H 1.09004 * 109.47322 * 335.87671 * 1 2 3 31 30 H 1.08997 * 109.46726 * 150.00523 * 3 2 1 32 31 H 1.08995 * 109.47024 * 30.00793 * 3 2 1 33 32 H 1.09003 * 113.28554 * 41.93389 * 4 3 2 34 33 H 1.09001 * 113.46311 * 25.06927 * 5 4 3 35 34 H 1.08993 * 113.52184 * 254.64340 * 5 4 3 36 35 H 1.08004 * 119.88732 * 0.03001 * 10 9 7 37 36 H 1.08008 * 119.86518 * 179.76910 * 11 10 9 38 37 H 1.08007 * 120.19845 * 179.97438 * 14 13 12 39 38 H 0.96697 * 114.00345 * 179.97438 * 16 15 13 40 39 H 1.09010 * 109.49994 * 240.01113 * 18 17 15 41 40 H 1.08996 * 109.46786 * 119.97108 * 18 17 15 42 41 H 1.09000 * 113.46608 * 141.67729 * 19 6 5 43 42 H 1.08998 * 113.46698 * 272.12076 * 19 6 5 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4523 1.7105 -1.4424 5 6 3.1090 3.0920 -1.5709 6 7 3.9326 2.5420 -2.6582 7 6 4.5510 3.0327 -3.7505 8 8 4.5366 4.2278 -3.9717 9 6 5.2471 2.1172 -4.6797 10 6 5.7414 2.5950 -5.8961 11 6 6.3874 1.7410 -6.7675 12 6 6.5539 0.4089 -6.4419 13 6 6.0676 -0.0763 -5.2266 14 6 5.4174 0.7751 -4.3433 15 8 6.1149 -2.5050 -4.1159 16 8 7.0996 -1.9203 -6.3793 17 6 7.2019 -0.7382 -7.1709 18 6 3.7788 1.2200 -2.0325 19 6 2.1389 -1.1672 -0.0005 20 8 3.3507 -1.1695 0.0988 21 6 1.4062 -2.4417 -0.1217 22 7 0.1138 -2.4957 -0.3389 23 16 -0.3257 -3.9927 -0.4133 24 7 1.1986 -4.6809 -0.1475 25 6 2.0334 -3.6821 -0.0080 26 8 3.3627 -3.8367 0.2223 27 1 -0.3634 -0.1053 -1.0222 28 1 -0.3633 -0.8327 0.6024 29 1 -0.3634 0.9379 0.4200 30 1 3.1499 1.1383 0.5137 31 1 1.6084 2.0283 0.5139 32 1 1.5935 1.5614 -2.0969 33 1 3.6863 3.3815 -0.6928 34 1 2.4215 3.8716 -1.8988 35 1 5.6147 3.6354 -6.1571 36 1 6.7639 2.1158 -7.7079 37 1 5.0412 0.3987 -3.4035 38 1 6.4159 -3.4107 -4.2713 39 1 6.6980 -0.8944 -8.1249 40 1 8.2527 -0.5093 -7.3479 41 1 3.6590 0.4104 -2.7524 42 1 4.5364 1.0058 -1.2787 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 REAL300033925966.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:13:16 Heat of formation + Delta-G solvation = 145.279158 kcal Electronic energy + Delta-G solvation = -33978.213569 eV Core-core repulsion = 29097.149634 eV Total energy + Delta-G solvation = -4881.063935 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 = 12.05 seconds Orbital eigenvalues (eV) -41.20429 -40.13834 -39.49146 -38.25659 -37.68220 -35.37002 -34.67719 -33.19310 -32.17598 -31.40326 -30.97184 -30.64239 -30.33560 -27.58018 -26.75645 -26.48709 -25.78860 -24.59283 -22.70570 -22.37758 -21.06437 -20.21325 -19.58827 -18.85957 -18.25883 -17.53127 -17.05110 -16.49352 -16.41664 -15.90032 -15.63144 -15.47912 -15.18229 -14.79571 -14.64839 -14.30896 -14.22326 -13.95693 -13.85785 -13.52555 -13.26492 -13.16881 -13.04449 -12.85270 -12.82375 -12.68666 -12.63284 -12.57500 -11.98369 -11.90929 -11.70206 -11.59687 -10.88274 -10.74000 -10.62862 -10.23490 -9.86849 -9.76003 -9.62507 -9.57770 -9.46705 -9.05640 -8.95042 -8.74085 -8.50737 -8.45136 -8.19662 -6.51676 -5.41537 -1.62557 0.17359 0.61102 1.08842 2.18695 2.31959 2.40818 2.74887 3.11557 3.16905 3.20865 3.82867 3.99151 4.06187 4.09176 4.29978 4.42354 4.47986 4.67189 4.70373 4.88576 4.96301 5.01033 5.09440 5.19913 5.26786 5.29392 5.33800 5.38749 5.43981 5.48806 5.51290 5.60485 5.65183 5.68506 5.72039 5.78022 5.90062 5.97329 5.99983 6.08743 6.15260 6.69743 6.95595 7.30611 7.44190 7.73388 7.86920 7.94928 8.53475 8.65918 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008577 B = 0.003182 C = 0.002493 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3263.671839 B = 8798.527363 C =11229.458992 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.093 3.907 2 N -0.613 5.613 3 C 0.130 3.870 4 C -0.140 4.140 5 C 0.119 3.881 6 N -0.642 5.642 7 C 0.598 3.402 8 O -0.531 6.531 9 C -0.105 4.105 10 C -0.051 4.051 11 C -0.115 4.115 12 C -0.062 4.062 13 C 0.240 3.760 14 C -0.112 4.112 15 O -0.595 6.595 16 O -0.510 6.510 17 C 0.100 3.900 18 C 0.092 3.908 19 C 0.599 3.401 20 O -0.492 6.492 21 C -0.020 4.020 22 N -0.498 5.498 23 S 0.469 5.531 24 N -0.568 5.568 25 C 0.371 3.629 26 O -0.569 6.569 27 H 0.055 0.945 28 H 0.087 0.913 29 H 0.060 0.940 30 H 0.093 0.907 31 H 0.087 0.913 32 H 0.110 0.890 33 H 0.093 0.907 34 H 0.084 0.916 35 H 0.157 0.843 36 H 0.161 0.839 37 H 0.175 0.825 38 H 0.343 0.657 39 H 0.057 0.943 40 H 0.057 0.943 41 H 0.087 0.913 42 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.303 16.308 -4.082 17.954 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 C -0.051 4.051 2 N -0.349 5.349 3 C 0.007 3.993 4 C -0.160 4.160 5 C -0.004 4.004 6 N -0.376 5.376 7 C 0.388 3.612 8 O -0.409 6.409 9 C -0.108 4.108 10 C -0.070 4.070 11 C -0.133 4.133 12 C -0.063 4.063 13 C 0.222 3.778 14 C -0.130 4.130 15 O -0.423 6.423 16 O -0.446 6.446 17 C 0.018 3.982 18 C -0.030 4.030 19 C 0.382 3.618 20 O -0.363 6.363 21 C -0.207 4.207 22 N -0.344 5.344 23 S 0.504 5.496 24 N -0.447 5.447 25 C 0.153 3.847 26 O -0.478 6.478 27 H 0.074 0.926 28 H 0.105 0.895 29 H 0.079 0.921 30 H 0.111 0.889 31 H 0.106 0.894 32 H 0.128 0.872 33 H 0.111 0.889 34 H 0.103 0.897 35 H 0.175 0.825 36 H 0.179 0.821 37 H 0.192 0.808 38 H 0.178 0.822 39 H 0.075 0.925 40 H 0.075 0.925 41 H 0.105 0.895 42 H 0.124 0.876 Dipole moment (debyes) X Y Z Total from point charges -6.719 16.558 -4.425 18.409 hybrid contribution 1.451 -0.312 0.146 1.492 sum -5.267 16.246 -4.278 17.606 Atomic orbital electron populations 1.21954 0.78506 1.02078 1.02576 1.47654 1.07487 1.04884 1.74845 1.21321 0.98932 0.85004 0.94085 1.23449 0.97796 0.95746 0.99035 1.22990 0.91784 0.96686 0.88891 1.49437 1.51861 1.13082 1.23214 1.17279 0.77464 0.86749 0.79677 1.90800 1.60765 1.14779 1.74540 1.19664 1.04277 0.89686 0.97209 1.21467 0.93134 1.01448 0.90962 1.21019 1.00612 0.90278 1.01415 1.24079 0.95527 0.95982 0.90711 1.30743 0.99713 0.56239 0.91087 1.22336 0.97782 0.89733 1.03121 1.93515 1.82163 1.26989 1.39611 1.95030 1.83438 1.24239 1.41913 1.20392 0.96993 0.86543 0.94298 1.23506 0.97220 0.85747 0.96570 1.17061 0.86320 0.81483 0.76955 1.90848 1.12617 1.85807 1.47071 1.23070 0.88725 0.98616 1.10333 1.72739 1.16870 1.26641 1.18158 1.81751 1.20824 0.90318 1.56732 1.77530 1.00350 1.26598 1.40238 1.20898 0.93074 0.84672 0.86012 1.93986 1.04685 1.91236 1.57868 0.92631 0.89474 0.92119 0.88902 0.89434 0.87197 0.88930 0.89737 0.82528 0.82118 0.80834 0.82185 0.92537 0.92510 0.89472 0.87565 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 121. 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 C 0.09 1.08 9.22 59.85 0.55 1.63 16 2 N -0.61 -8.82 2.87 -182.82 -0.53 -9.35 16 3 C 0.13 1.38 5.41 -4.04 -0.02 1.36 16 4 C -0.14 -1.41 4.29 -90.24 -0.39 -1.80 16 5 C 0.12 1.07 8.20 -8.50 -0.07 1.00 16 6 N -0.64 -7.68 3.69 -186.47 -0.69 -8.37 16 7 C 0.60 8.01 8.00 -12.32 -0.10 7.91 16 8 O -0.53 -8.15 17.15 5.33 0.09 -8.06 16 9 C -0.11 -1.32 5.87 -104.97 -0.62 -1.94 16 10 C -0.05 -0.52 9.59 -39.09 -0.37 -0.90 16 11 C -0.12 -1.10 10.02 -39.68 -0.40 -1.50 16 12 C -0.06 -0.84 6.31 -104.21 -0.66 -1.50 16 13 C 0.24 4.04 10.26 -38.85 -0.40 3.64 16 14 C -0.11 -1.63 9.21 -38.92 -0.36 -1.99 16 15 O -0.60 -15.04 18.54 -56.57 -1.05 -16.09 16 16 O -0.51 -11.35 15.05 -56.57 -0.85 -12.20 16 17 C 0.10 1.55 7.74 35.94 0.28 1.83 16 18 C 0.09 1.15 6.07 -8.63 -0.05 1.10 16 19 C 0.60 12.21 7.65 -12.48 -0.10 12.12 16 20 O -0.49 -11.70 15.29 -12.84 -0.20 -11.90 16 21 C -0.02 -0.45 6.45 -83.92 -0.54 -0.99 16 22 N -0.50 -9.21 7.63 24.02 0.18 -9.03 16 23 S 0.47 8.45 24.20 -107.50 -2.60 5.84 16 24 N -0.57 -14.04 12.18 28.49 0.35 -13.69 16 25 C 0.37 10.06 8.18 -17.49 -0.14 9.92 16 26 O -0.57 -18.43 17.66 -37.19 -0.66 -19.09 16 27 H 0.06 0.65 8.06 -51.93 -0.42 0.23 16 28 H 0.09 1.17 5.87 -51.92 -0.31 0.86 16 29 H 0.06 0.50 7.83 -51.93 -0.41 0.09 16 30 H 0.09 1.10 7.04 -51.93 -0.37 0.73 16 31 H 0.09 0.63 7.85 -51.93 -0.41 0.22 16 32 H 0.11 1.11 8.14 -51.93 -0.42 0.68 16 33 H 0.09 0.69 8.10 -51.93 -0.42 0.27 16 34 H 0.08 0.69 8.14 -51.93 -0.42 0.26 16 35 H 0.16 1.32 7.66 -52.48 -0.40 0.92 16 36 H 0.16 0.93 8.06 -52.48 -0.42 0.51 16 37 H 0.17 2.65 3.90 -52.48 -0.20 2.44 16 38 H 0.34 7.72 9.30 45.56 0.42 8.15 16 39 H 0.06 0.77 8.14 -51.92 -0.42 0.35 16 40 H 0.06 0.78 8.14 -51.93 -0.42 0.35 16 41 H 0.09 1.25 6.16 -51.93 -0.32 0.93 16 42 H 0.11 1.40 7.89 -51.93 -0.41 0.99 16 LS Contribution 377.03 15.07 5.68 5.68 Total: -1.00 -39.35 377.03 -9.00 -48.35 By element: Atomic # 1 Polarization: 23.34 SS G_CDS: -5.35 Total: 17.99 kcal Atomic # 6 Polarization: 33.29 SS G_CDS: -3.38 Total: 29.90 kcal Atomic # 7 Polarization: -39.75 SS G_CDS: -0.68 Total: -40.43 kcal Atomic # 8 Polarization: -64.67 SS G_CDS: -2.66 Total: -67.33 kcal Atomic # 16 Polarization: 8.45 SS G_CDS: -2.60 Total: 5.84 kcal Total LS contribution 5.68 Total: 5.68 kcal Total: -39.35 -9.00 -48.35 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. REAL300033925966.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 193.628 kcal (2) G-P(sol) polarization free energy of solvation -39.350 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.278 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.998 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.349 kcal (6) G-S(sol) free energy of system = (1) + (5) 145.279 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.06 seconds