Wall clock time and date at job start Mon Jan 13 2020 19:00:20 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 1.50703 * 120.00153 * 2 1 4 4 C 1.53003 * 109.47058 * 359.97438 * 3 2 1 5 5 C 1.50704 * 109.46818 * 180.02562 * 4 3 2 6 6 C 1.38069 * 120.13744 * 264.97482 * 5 4 3 7 7 C 1.38401 * 120.05164 * 180.02562 * 6 5 4 8 8 C 1.38360 * 120.38088 * 0.02562 * 7 6 5 9 9 C 1.38050 * 120.05167 * 359.92875 * 8 7 6 10 10 C 1.39082 * 120.14739 * 85.00108 * 5 4 3 11 Xx 1.57022 * 132.97283 * 359.95546 * 10 5 4 12 11 O 1.41997 * 126.48207 * 359.97438 * 11 10 5 13 12 O 1.42107 * 107.04494 * 180.02562 * 11 10 5 14 13 C 1.42667 * 108.78168 * 0.02562 * 13 11 10 15 14 N 1.34773 * 119.99956 * 179.97438 * 2 1 3 16 15 C 1.46378 * 119.64719 * 174.19692 * 15 2 1 17 16 C 1.52722 * 109.76899 * 245.08458 * 16 15 2 18 17 S 1.81743 * 108.84368 * 302.52214 * 17 16 15 19 18 C 1.81732 * 102.30634 * 54.42278 * 18 17 16 20 19 C 1.46381 * 119.64555 * 354.46816 * 15 2 1 21 20 C 1.50702 * 109.46821 * 354.90854 * 20 15 2 22 21 N 1.32101 * 126.53090 * 88.24532 * 21 20 15 23 22 N 1.28941 * 107.63863 * 179.87191 * 22 21 20 24 23 N 1.28780 * 108.89359 * 0.39641 * 23 22 21 25 24 N 1.28944 * 108.89218 * 359.75130 * 24 23 22 26 25 H 1.09005 * 109.46777 * 239.99702 * 3 2 1 27 26 H 1.08998 * 109.47041 * 119.99676 * 3 2 1 28 27 H 1.08988 * 109.47020 * 60.00231 * 4 3 2 29 28 H 1.09004 * 109.47067 * 300.00224 * 4 3 2 30 29 H 1.07995 * 119.97639 * 0.04448 * 6 5 4 31 30 H 1.08001 * 119.80407 * 179.97438 * 7 6 5 32 31 H 1.08003 * 119.96387 * 180.02562 * 8 7 6 33 32 H 0.96699 * 114.01121 * 180.02562 * 12 11 10 34 33 H 1.08995 * 109.50445 * 119.98341 * 14 13 11 35 34 H 1.09005 * 109.49680 * 240.05611 * 14 13 11 36 35 H 1.08991 * 109.46906 * 5.09551 * 16 15 2 37 36 H 1.09006 * 109.46655 * 125.08773 * 16 15 2 38 37 H 1.09000 * 109.65917 * 182.65638 * 17 16 15 39 38 H 1.08997 * 109.58117 * 62.34039 * 17 16 15 40 39 H 1.09004 * 109.58205 * 185.66502 * 19 18 17 41 40 H 1.09010 * 109.69883 * 65.32480 * 19 18 17 42 41 H 1.09005 * 109.47149 * 234.91586 * 20 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 1.9664 1.3051 0.0000 4 6 0.9721 2.4681 -0.0006 5 6 1.7258 3.7732 -0.0013 6 6 1.9818 4.4264 1.1879 7 6 2.6736 5.6251 1.1852 8 6 3.1123 6.1771 -0.0053 9 6 2.8627 5.5320 -1.1999 10 6 2.1659 4.3250 -1.1997 11 8 1.4205 2.6833 -3.1701 12 8 2.7017 4.8496 -3.4868 13 6 3.2039 5.8707 -2.6261 14 7 1.8867 -1.1672 0.0005 15 6 3.3448 -1.1615 -0.1281 16 6 3.7503 -1.8306 -1.4397 17 16 3.0800 -3.5197 -1.4687 18 6 1.3101 -3.2393 -1.1662 19 6 1.1521 -2.4273 0.1237 20 6 -0.3079 -2.1367 0.3587 21 7 -1.2328 -1.9568 -0.5672 22 7 -2.3510 -1.7354 0.0353 23 7 -2.1518 -1.7630 1.3074 24 7 -0.9055 -2.0075 1.5296 25 1 2.5931 1.3628 -0.8900 26 1 2.5930 1.3628 0.8900 27 1 0.3452 2.4105 0.8890 28 1 0.3458 2.4101 -0.8909 29 1 1.6422 4.0015 2.1209 30 1 2.8713 6.1329 2.1176 31 1 3.6519 7.1127 0.0005 32 1 1.4568 2.5761 -4.1304 33 1 4.2862 5.9392 -2.7357 34 1 2.7501 6.8257 -2.8913 35 1 3.7061 -0.1332 -0.1209 36 1 3.7852 -1.7072 0.7064 37 1 4.8372 -1.8677 -1.5118 38 1 3.3477 -1.2634 -2.2789 39 1 0.8014 -4.1975 -1.0593 40 1 0.8776 -2.6872 -2.0007 41 1 1.5485 -2.9984 0.9633 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) 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=WATER REAL300019783852.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 19:00:20 Heat of formation + Delta-G solvation = 152.319907 kcal Electronic energy + Delta-G solvation = -30831.125121 eV Core-core repulsion = 26494.993490 eV Total energy + Delta-G solvation = -4336.131630 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.119 amu Computer time = 2.23 seconds Orbital eigenvalues (eV) -43.19086 -41.45346 -40.90726 -37.74151 -36.57756 -35.28663 -34.07990 -33.06344 -32.60159 -31.99910 -31.57900 -30.77748 -30.36278 -26.78117 -26.56249 -25.06344 -24.22704 -22.87426 -22.68594 -22.28429 -21.62265 -20.07833 -18.56259 -17.61412 -17.42938 -17.21628 -17.01545 -16.47472 -16.15490 -15.95849 -15.90555 -15.79588 -15.52302 -15.39820 -15.23472 -15.03094 -14.68861 -14.54924 -14.32011 -14.13811 -13.97473 -13.83434 -13.57722 -13.53345 -13.14660 -12.86806 -12.54392 -12.35610 -12.30971 -12.19197 -11.49563 -11.35661 -11.12442 -10.91056 -10.86139 -10.62085 -10.44524 -10.35518 -10.07013 -9.96006 -9.95261 -9.21372 -8.76836 -6.90324 -2.93127 -0.61479 -0.39180 0.59718 1.34557 1.61241 1.67168 2.02147 2.42618 2.61018 2.72295 2.91394 3.17939 3.37987 3.45098 3.53394 3.64940 3.70667 3.81111 3.85436 3.89259 3.95419 4.03185 4.13364 4.18766 4.28584 4.34732 4.37450 4.46818 4.51381 4.56889 4.61324 4.69600 4.76356 4.81052 4.85037 4.92430 4.95551 5.26033 5.37877 5.48875 5.50331 5.94121 6.10734 6.28416 6.33567 6.59169 7.23036 9.28230 Molecular weight = 347.12amu Principal moments of inertia in cm(-1) A = 0.011694 B = 0.003786 C = 0.003329 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2393.898345 B = 7393.957132 C = 8408.474834 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.543 6.543 2 C 0.490 3.510 3 C -0.113 4.113 4 C -0.064 4.064 5 C -0.082 4.082 6 C -0.065 4.065 7 C -0.057 4.057 8 C -0.065 4.065 9 C -0.071 4.071 10 C 0.263 3.737 11 O -0.682 6.682 12 O -0.537 6.537 13 C 0.074 3.926 14 N -0.615 5.615 15 C 0.104 3.896 16 C -0.099 4.099 17 S -0.243 6.243 18 C -0.074 4.074 19 C 0.264 3.736 20 C 0.106 3.894 21 N -0.390 5.390 22 N -0.226 5.226 23 N -0.226 5.226 24 N -0.409 5.409 25 H 0.098 0.902 26 H 0.144 0.856 27 H 0.091 0.909 28 H 0.042 0.958 29 H 0.197 0.803 30 H 0.216 0.784 31 H 0.218 0.782 32 H 0.336 0.664 33 H 0.093 0.907 34 H 0.086 0.914 35 H 0.127 0.873 36 H 0.112 0.888 37 H 0.160 0.840 38 H 0.071 0.929 39 H 0.103 0.897 40 H 0.062 0.938 41 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.990 19.494 6.935 32.445 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 -0.416 6.416 2 C 0.279 3.721 3 C -0.153 4.153 4 C -0.101 4.101 5 C -0.082 4.082 6 C -0.082 4.082 7 C -0.074 4.074 8 C -0.082 4.082 9 C -0.072 4.072 10 C 0.254 3.746 11 O -0.513 6.513 12 O -0.484 6.484 13 C -0.007 4.007 14 N -0.351 5.351 15 C -0.018 4.018 16 C -0.248 4.248 17 S -0.016 6.016 18 C -0.224 4.224 19 C 0.155 3.845 20 C -0.178 4.178 21 N -0.256 5.256 22 N -0.219 5.219 23 N -0.218 5.218 24 N -0.275 5.275 25 H 0.116 0.884 26 H 0.162 0.838 27 H 0.109 0.891 28 H 0.061 0.939 29 H 0.214 0.786 30 H 0.232 0.768 31 H 0.235 0.765 32 H 0.170 0.830 33 H 0.111 0.889 34 H 0.103 0.897 35 H 0.145 0.855 36 H 0.130 0.870 37 H 0.178 0.822 38 H 0.090 0.910 39 H 0.121 0.879 40 H 0.081 0.919 41 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges 23.735 18.663 7.495 31.110 hybrid contribution -1.156 -0.118 -2.269 2.549 sum 22.579 18.546 5.226 29.682 Atomic orbital electron populations 1.90945 1.16333 1.86331 1.48018 1.21491 0.88186 0.86855 0.75589 1.21650 0.98378 0.88923 1.06326 1.20219 0.96850 0.89341 1.03729 1.20748 1.00470 0.99382 0.87648 1.21874 0.97975 0.95250 0.93065 1.22254 0.91489 0.92763 1.00888 1.21783 0.99051 1.01407 0.85931 1.23031 0.96676 0.88304 0.99143 1.30221 1.07037 0.87471 0.49872 1.93472 1.83037 1.51002 1.23823 1.95068 1.79064 1.40521 1.33698 1.20996 1.00242 0.94439 0.84997 1.48104 1.08415 1.04593 1.74019 1.22075 0.77281 1.04901 0.97576 1.23943 1.06382 0.93550 1.00891 1.86487 1.04944 1.14964 1.95173 1.23511 0.96021 1.03375 0.99524 1.18883 0.83814 0.85014 0.96764 1.24969 0.97844 1.07189 0.87796 1.74375 0.97486 1.21634 1.32069 1.77729 1.20644 1.22202 1.01293 1.77696 1.10281 1.22308 1.11534 1.74366 1.01824 1.23900 1.27366 0.88420 0.83812 0.89064 0.93874 0.78626 0.76762 0.76519 0.82950 0.88942 0.89704 0.85477 0.87029 0.82242 0.91007 0.87893 0.91879 0.87830 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -0.54 -30.65 11.49 -3.04 -0.03 -30.69 16 2 C 0.49 20.36 7.54 87.66 0.66 21.02 16 3 C -0.11 -3.16 4.00 29.85 0.12 -3.04 16 4 C -0.06 -1.92 4.62 29.85 0.14 -1.78 16 5 C -0.08 -1.56 5.16 -19.70 -0.10 -1.66 16 6 C -0.06 -0.40 9.69 22.27 0.22 -0.19 16 7 C -0.06 0.09 10.04 22.34 0.22 0.31 16 8 C -0.06 -0.07 10.04 22.25 0.22 0.15 16 9 C -0.07 -1.00 6.31 -19.70 -0.12 -1.12 16 10 C 0.26 6.29 9.97 22.74 0.23 6.52 16 11 O -0.68 -32.43 17.75 -128.57 -2.28 -34.72 16 12 O -0.54 -20.18 15.05 -128.57 -1.94 -22.12 16 13 C 0.07 1.54 7.74 71.17 0.55 2.09 16 14 N -0.62 -22.20 2.80 -802.68 -2.25 -24.44 16 15 C 0.10 2.27 6.10 86.31 0.53 2.80 16 16 C -0.10 -2.18 6.65 71.89 0.48 -1.71 16 17 S -0.24 -7.13 22.29 -56.49 -1.26 -8.39 16 18 C -0.07 -2.98 5.72 72.06 0.41 -2.56 16 19 C 0.26 11.51 3.26 44.35 0.14 11.65 16 20 C 0.11 6.20 4.41 138.59 0.61 6.81 16 21 N -0.39 -25.83 10.60 -51.30 -0.54 -26.38 16 22 N -0.23 -16.00 13.40 37.02 0.50 -15.50 16 23 N -0.23 -15.67 13.47 37.02 0.50 -15.17 16 24 N -0.41 -26.18 12.16 -51.30 -0.62 -26.80 16 25 H 0.10 2.71 7.62 -2.38 -0.02 2.69 16 26 H 0.14 2.44 7.91 -2.39 -0.02 2.42 16 27 H 0.09 2.78 8.01 -2.39 -0.02 2.76 16 28 H 0.04 1.84 7.30 -2.38 -0.02 1.82 16 29 H 0.20 0.32 8.06 -2.91 -0.02 0.29 16 30 H 0.22 -2.37 8.06 -2.91 -0.02 -2.39 16 31 H 0.22 -1.74 8.06 -2.91 -0.02 -1.76 16 32 H 0.34 14.87 9.30 -74.06 -0.69 14.18 16 33 H 0.09 1.43 8.14 -2.39 -0.02 1.41 16 34 H 0.09 1.43 8.14 -2.38 -0.02 1.41 16 35 H 0.13 1.91 5.73 -2.39 -0.01 1.90 16 36 H 0.11 1.92 8.14 -2.38 -0.02 1.90 16 37 H 0.16 2.16 8.14 -2.39 -0.02 2.14 16 38 H 0.07 1.89 8.14 -2.39 -0.02 1.87 16 39 H 0.10 4.21 8.14 -2.39 -0.02 4.19 16 40 H 0.06 2.94 7.99 -2.38 -0.02 2.92 16 41 H 0.10 4.19 8.14 -2.38 -0.02 4.17 16 Total: -1.00 -118.37 355.28 -4.62 -123.00 By element: Atomic # 1 Polarization: 42.92 SS G_CDS: -1.00 Total: 41.91 kcal Atomic # 6 Polarization: 34.98 SS G_CDS: 4.31 Total: 39.29 kcal Atomic # 7 Polarization: -105.87 SS G_CDS: -2.42 Total: -108.29 kcal Atomic # 8 Polarization: -83.26 SS G_CDS: -4.25 Total: -87.52 kcal Atomic # 16 Polarization: -7.13 SS G_CDS: -1.26 Total: -8.39 kcal Total: -118.37 -4.62 -123.00 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. REAL300019783852.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 275.316 kcal (2) G-P(sol) polarization free energy of solvation -118.372 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.944 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.624 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -122.996 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.320 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.23 seconds