Wall clock time and date at job start Mon Jan 13 2020 21:49:30 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 C 2 2 C 1.53000 * 1 3 3 C 1.53001 * 109.47125 * 2 1 4 4 C 1.53000 * 109.46984 * 240.00632 * 2 1 3 5 5 C 1.52995 * 109.47424 * 120.00332 * 2 1 3 6 6 C 1.50699 * 109.47197 * 300.00156 * 5 2 1 7 7 O 1.21925 * 120.00084 * 240.00345 * 6 5 2 8 8 O 1.21920 * 120.00163 * 59.99602 * 6 5 2 9 9 C 1.50702 * 109.47125 * 59.99779 * 5 2 1 10 10 O 1.21285 * 120.00089 * 0.02562 * 9 5 2 11 11 N 1.34775 * 120.00093 * 179.97438 * 9 5 2 12 12 C 1.39673 * 120.00289 * 185.27606 * 11 9 5 13 13 C 1.37835 * 119.65128 * 213.71701 * 12 11 9 14 14 C 1.40288 * 119.56998 * 179.97438 * 13 12 11 15 15 C 1.40759 * 120.97848 * 180.02562 * 14 13 12 16 16 C 1.35725 * 120.00225 * 179.97438 * 15 14 13 17 17 C 1.40474 * 120.83943 * 0.02562 * 16 15 14 18 Xx 1.56998 * 119.71917 * 179.97438 * 17 16 15 19 18 O 1.42002 * 120.00262 * 179.97438 * 18 17 16 20 19 O 1.41999 * 119.99902 * 359.97438 * 18 17 16 21 20 C 1.38438 * 120.56316 * 359.97438 * 17 16 15 22 21 C 1.40174 * 119.49754 * 0.02562 * 21 17 16 23 22 C 1.40766 * 120.98761 * 180.22756 * 22 21 17 24 23 C 1.35867 * 119.90345 * 180.25137 * 23 22 21 25 24 H 1.08998 * 109.46927 * 299.99267 * 1 2 3 26 25 H 1.09002 * 109.47208 * 59.99462 * 1 2 3 27 26 H 1.08996 * 109.47206 * 179.97438 * 1 2 3 28 27 H 1.08995 * 109.47564 * 179.97438 * 3 2 1 29 28 H 1.09002 * 109.47517 * 300.00349 * 3 2 1 30 29 H 1.09004 * 109.46743 * 59.99850 * 3 2 1 31 30 H 1.09005 * 109.46872 * 300.00006 * 4 2 1 32 31 H 1.09004 * 109.47499 * 59.99451 * 4 2 1 33 32 H 1.08998 * 109.47379 * 179.97438 * 4 2 1 34 33 H 1.08998 * 109.47097 * 179.97438 * 5 2 1 35 34 H 0.97005 * 119.99721 * 5.28189 * 11 9 5 36 35 H 1.07999 * 120.21889 * 359.97438 * 13 12 11 37 36 H 1.08008 * 120.00218 * 359.97438 * 15 14 13 38 37 H 1.07994 * 119.57859 * 180.02562 * 16 15 14 39 38 H 0.96695 * 113.99780 * 180.02562 * 19 18 17 40 39 H 0.96700 * 114.00419 * 179.97438 * 20 18 17 41 40 H 1.07995 * 120.24830 * 179.97438 * 21 17 16 42 41 H 1.08001 * 120.04887 * 0.02562 * 23 22 21 43 42 H 1.07998 * 119.55515 * 179.77657 * 24 23 22 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7211 -1.2493 5 6 2.0401 -0.7213 1.2491 6 6 1.5377 -0.0110 2.4797 7 8 2.3300 0.4524 3.2822 8 8 0.3391 0.1004 2.6726 9 6 1.5377 -2.1421 1.2491 10 8 0.8407 -2.5389 0.3393 11 7 1.8638 -2.9722 2.2596 12 6 1.4917 -4.3174 2.2062 13 6 1.1691 -4.9824 3.3696 14 6 0.7951 -6.3334 3.3139 15 6 0.4593 -7.0410 4.4834 16 6 0.0997 -8.3474 4.4065 17 6 0.0573 -9.0110 3.1691 18 8 -0.4072 -11.1994 1.8630 19 8 -0.6953 -11.2139 4.3055 20 6 0.3818 -8.3432 2.0007 21 6 0.7558 -6.9935 2.0583 22 6 1.0874 -6.2828 0.8893 23 6 1.4519 -4.9765 0.9712 24 1 -0.3633 0.5137 0.8900 25 1 -0.3634 0.5139 -0.8899 26 1 -0.3633 -1.0276 -0.0005 27 1 3.1300 1.4426 0.0005 28 1 1.6767 1.9564 -0.8899 29 1 1.6766 1.9563 0.8900 30 1 1.6766 -1.7488 -1.2494 31 1 1.6766 -0.2073 -2.1393 32 1 3.1300 -0.7208 -1.2496 33 1 3.1300 -0.7216 1.2488 34 1 2.3568 -2.6353 3.0241 35 1 1.2041 -4.4669 4.3179 36 1 0.4877 -6.5443 5.4421 37 1 -0.1570 -8.8837 5.3081 38 1 -0.6761 -12.1260 1.9276 39 1 -0.9405 -12.1393 4.1694 40 1 0.3478 -8.8584 1.0522 41 1 1.0557 -6.7762 -0.0709 42 1 1.7086 -4.4377 0.0711 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850691.mol2 43 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 21:49:30 Heat of formation + Delta-G solvation = -48.120152 kcal Electronic energy + Delta-G solvation = -28439.641349 eV Core-core repulsion = 24197.532518 eV Total energy + Delta-G solvation = -4242.108831 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 1.39 seconds Orbital eigenvalues (eV) -42.36040 -41.50305 -39.64944 -38.21742 -36.89969 -35.52374 -34.89055 -33.99984 -33.14698 -32.57883 -31.46194 -30.64517 -28.97800 -28.10903 -27.97208 -24.89649 -24.28039 -23.44871 -22.19918 -21.06467 -19.84678 -19.05527 -18.48427 -17.99830 -17.41644 -16.92329 -16.66688 -16.20514 -15.91947 -15.82434 -15.73128 -15.65420 -15.16921 -15.15920 -15.05590 -14.77201 -14.57032 -14.32017 -14.08475 -13.87706 -13.71541 -13.44330 -13.21857 -12.95505 -12.77777 -12.40421 -12.28612 -12.08743 -11.86906 -11.62900 -11.54786 -11.32613 -11.20762 -11.15125 -10.61472 -10.28179 -10.19492 -10.09601 -9.80042 -9.46274 -9.10354 -6.57937 -2.89306 -1.11644 -0.66932 0.49331 1.18093 1.56242 1.92044 2.61901 2.86995 2.91135 3.08751 3.26089 3.39923 3.61845 3.64455 3.87060 3.91712 3.98614 4.01415 4.17423 4.23689 4.33460 4.42904 4.46006 4.51880 4.57618 4.66955 4.70800 4.79083 4.84058 4.87630 4.92882 4.97048 5.08965 5.10543 5.11533 5.17866 5.21627 5.28741 5.31349 5.56481 5.69372 5.76840 6.15211 6.42479 6.60566 6.95693 8.00884 8.34096 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.025316 B = 0.003047 C = 0.002831 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1105.741924 B = 9186.130074 C = 9889.105115 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.038 4.038 3 C -0.133 4.133 4 C -0.139 4.139 5 C -0.165 4.165 6 C 0.501 3.499 7 O -0.727 6.727 8 O -0.707 6.707 9 C 0.548 3.452 10 O -0.520 6.520 11 N -0.674 5.674 12 C 0.173 3.827 13 C -0.137 4.137 14 C -0.028 4.028 15 C -0.021 4.021 16 C -0.113 4.113 17 C 0.318 3.682 18 O -0.748 6.748 19 O -0.735 6.735 20 C -0.066 4.066 21 C -0.038 4.038 22 C -0.062 4.062 23 C -0.109 4.109 24 H 0.047 0.953 25 H 0.055 0.945 26 H 0.060 0.940 27 H 0.063 0.937 28 H 0.078 0.922 29 H 0.019 0.981 30 H 0.071 0.929 31 H 0.066 0.934 32 H 0.058 0.942 33 H 0.104 0.896 34 H 0.420 0.580 35 H 0.165 0.835 36 H 0.216 0.784 37 H 0.183 0.817 38 H 0.332 0.668 39 H 0.333 0.667 40 H 0.185 0.815 41 H 0.173 0.827 42 H 0.142 0.858 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.169 -9.981 -3.306 11.310 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 -0.207 4.207 2 C -0.039 4.039 3 C -0.190 4.190 4 C -0.196 4.196 5 C -0.188 4.188 6 C 0.338 3.662 7 O -0.645 6.645 8 O -0.623 6.623 9 C 0.338 3.662 10 O -0.397 6.397 11 N -0.317 5.317 12 C 0.078 3.922 13 C -0.158 4.158 14 C -0.029 4.029 15 C -0.037 4.037 16 C -0.130 4.130 17 C 0.312 3.688 18 O -0.579 6.579 19 O -0.567 6.567 20 C -0.083 4.083 21 C -0.039 4.039 22 C -0.080 4.080 23 C -0.128 4.128 24 H 0.066 0.934 25 H 0.074 0.926 26 H 0.078 0.922 27 H 0.082 0.918 28 H 0.097 0.903 29 H 0.038 0.962 30 H 0.090 0.910 31 H 0.085 0.915 32 H 0.077 0.923 33 H 0.122 0.878 34 H 0.258 0.742 35 H 0.183 0.817 36 H 0.232 0.768 37 H 0.200 0.800 38 H 0.167 0.833 39 H 0.168 0.832 40 H 0.202 0.798 41 H 0.190 0.810 42 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 3.981 -8.471 -3.603 10.029 hybrid contribution -0.424 -2.052 0.284 2.114 sum 3.557 -10.523 -3.319 11.593 Atomic orbital electron populations 1.22145 0.94931 1.02600 1.00995 1.20131 0.96149 0.94907 0.92706 1.21802 1.01072 0.95253 1.00912 1.22006 1.00528 1.01621 0.95414 1.22539 1.02154 0.92759 1.01355 1.18239 0.85583 0.78635 0.83726 1.90649 1.62185 1.59685 1.51979 1.90605 1.22046 1.68816 1.80842 1.20404 0.78301 0.86811 0.80733 1.90498 1.36053 1.77065 1.36089 1.43731 1.56602 1.07559 1.23857 1.18269 0.95277 0.83311 0.95391 1.21106 1.02449 0.93357 0.98882 1.18229 0.97939 0.93821 0.92888 1.21432 0.94713 0.87257 1.00343 1.21302 1.02412 0.92408 0.96916 1.28570 1.06629 0.38069 0.95538 1.93454 1.93493 1.28776 1.42225 1.93463 1.93873 1.28935 1.40387 1.21800 0.96293 0.90568 0.99656 1.17623 1.03555 0.87648 0.95036 1.21096 0.95995 0.92777 0.98100 1.21083 0.99767 0.94561 0.97437 0.93450 0.92648 0.92157 0.91840 0.90306 0.96183 0.91031 0.91453 0.92262 0.87842 0.74207 0.81748 0.76763 0.79959 0.83311 0.83203 0.79809 0.80984 0.84071 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.15 -6.31 7.67 71.98 0.55 -5.76 16 2 C -0.04 -1.48 0.54 -52.18 -0.03 -1.50 16 3 C -0.13 -4.92 8.23 71.98 0.59 -4.33 16 4 C -0.14 -4.18 8.18 71.98 0.59 -3.59 16 5 C -0.16 -7.05 2.01 -12.29 -0.02 -7.07 16 6 C 0.50 28.27 5.25 71.24 0.37 28.65 16 7 O -0.73 -45.81 17.98 19.04 0.34 -45.47 16 8 O -0.71 -44.56 14.86 19.06 0.28 -44.28 16 9 C 0.55 20.68 6.18 87.66 0.54 21.22 16 10 O -0.52 -19.67 9.02 -3.05 -0.03 -19.70 16 11 N -0.67 -20.97 5.24 -303.58 -1.59 -22.56 16 12 C 0.17 4.24 6.25 38.23 0.24 4.48 16 13 C -0.14 -2.50 9.69 22.67 0.22 -2.28 16 14 C -0.03 -0.42 5.74 -21.26 -0.12 -0.54 16 15 C -0.02 -0.20 9.73 22.30 0.22 0.01 16 16 C -0.11 -1.65 9.65 22.23 0.21 -1.44 16 17 C 0.32 6.91 9.78 22.86 0.22 7.14 16 18 O -0.75 -27.75 17.19 -127.47 -2.19 -29.94 16 19 O -0.74 -26.72 17.20 -127.47 -2.19 -28.92 16 20 C -0.07 -1.16 9.49 22.79 0.22 -0.94 16 21 C -0.04 -0.61 5.74 -21.28 -0.12 -0.73 16 22 C -0.06 -1.00 9.74 22.34 0.22 -0.79 16 23 C -0.11 -2.41 8.55 22.16 0.19 -2.22 16 24 H 0.05 2.40 5.50 -2.39 -0.01 2.38 16 25 H 0.05 1.98 8.14 -2.39 -0.02 1.96 16 26 H 0.06 2.63 5.51 -2.39 -0.01 2.62 16 27 H 0.06 2.11 8.14 -2.39 -0.02 2.09 16 28 H 0.08 2.40 8.14 -2.39 -0.02 2.38 16 29 H 0.02 0.87 7.22 -2.38 -0.02 0.85 16 30 H 0.07 2.26 5.51 -2.38 -0.01 2.24 16 31 H 0.07 1.77 8.14 -2.39 -0.02 1.75 16 32 H 0.06 1.57 8.14 -2.39 -0.02 1.55 16 33 H 0.10 4.10 8.12 -2.39 -0.02 4.08 16 34 H 0.42 12.73 8.62 -92.70 -0.80 11.93 16 35 H 0.17 2.39 8.06 -2.91 -0.02 2.36 16 36 H 0.22 0.45 8.06 -2.91 -0.02 0.43 16 37 H 0.18 2.52 7.73 -2.91 -0.02 2.50 16 38 H 0.33 10.78 8.90 -74.06 -0.66 10.12 16 39 H 0.33 10.59 8.90 -74.06 -0.66 9.93 16 40 H 0.18 3.10 7.73 -2.91 -0.02 3.08 16 41 H 0.17 1.82 8.06 -2.91 -0.02 1.79 16 42 H 0.14 3.42 6.39 -2.91 -0.02 3.40 16 Total: -1.00 -89.40 348.94 -3.71 -93.11 By element: Atomic # 1 Polarization: 69.87 SS G_CDS: -2.42 Total: 67.45 kcal Atomic # 6 Polarization: 26.22 SS G_CDS: 4.09 Total: 30.31 kcal Atomic # 7 Polarization: -20.97 SS G_CDS: -1.59 Total: -22.56 kcal Atomic # 8 Polarization: -164.52 SS G_CDS: -3.79 Total: -168.31 kcal Total: -89.40 -3.71 -93.11 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. REAL300009850691.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 44.992 kcal (2) G-P(sol) polarization free energy of solvation -89.399 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -44.407 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.713 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.112 kcal (6) G-S(sol) free energy of system = (1) + (5) -48.120 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.40 seconds