Wall clock time and date at job start Mon Jan 13 2020 22:47:25 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 1.21926 * 1 3 3 O 1.21917 * 120.00455 * 2 1 4 4 C 1.50699 * 119.99429 * 180.02562 * 2 1 3 5 5 O 1.42905 * 109.47636 * 359.97438 * 4 2 1 6 6 C 1.35909 * 117.00236 * 179.97438 * 5 4 2 7 7 C 1.38806 * 119.98625 * 0.02562 * 6 5 4 8 8 C 1.38282 * 120.23994 * 180.02562 * 7 6 5 9 9 C 1.37965 * 120.20899 * 359.97438 * 8 7 6 10 10 C 1.39605 * 119.96097 * 359.97438 * 9 8 7 11 11 C 1.47867 * 120.11576 * 180.02562 * 10 9 8 12 12 O 1.21551 * 119.99983 * 335.54401 * 11 10 9 13 13 N 1.34776 * 119.99940 * 155.54769 * 11 10 9 14 14 C 1.47529 * 125.65750 * 354.25072 * 13 11 10 15 15 C 1.55138 * 104.99248 * 203.89177 * 14 13 11 16 16 C 1.53948 * 101.42813 * 324.25531 * 15 14 13 17 17 C 1.52499 * 115.79068 * 264.91665 * 16 15 14 18 18 C 1.54015 * 86.67792 * 266.65359 * 17 16 15 19 19 C 1.53003 * 113.57457 * 220.84396 * 18 17 16 20 Xx 1.57005 * 109.47066 * 183.59578 * 19 18 17 21 20 O 1.41997 * 120.00062 * 150.00094 * 20 19 18 22 21 O 1.41998 * 119.99643 * 329.99654 * 20 19 18 23 22 C 1.52748 * 115.80587 * 163.40044 * 16 15 14 24 23 C 1.47341 * 125.65420 * 174.20887 * 13 11 10 25 24 C 1.38500 * 119.98133 * 180.29931 * 6 5 4 26 25 H 1.08999 * 109.47270 * 239.99450 * 4 2 1 27 26 H 1.09010 * 109.47405 * 120.00009 * 4 2 1 28 27 H 1.08001 * 119.87931 * 359.97438 * 7 6 5 29 28 H 1.07998 * 119.90148 * 179.97438 * 8 7 6 30 29 H 1.07991 * 120.02328 * 180.02562 * 9 8 7 31 30 H 1.08994 * 110.33722 * 322.76695 * 14 13 11 32 31 H 1.08996 * 110.33486 * 85.01502 * 14 13 11 33 32 H 1.09006 * 111.02936 * 206.22096 * 15 14 13 34 33 H 1.08993 * 111.03353 * 82.29706 * 15 14 13 35 34 H 1.09003 * 113.68648 * 152.20818 * 17 16 15 36 35 H 1.09004 * 113.76557 * 21.11011 * 17 16 15 37 36 H 1.09005 * 113.57699 * 90.14472 * 18 17 16 38 37 H 1.09005 * 109.46734 * 303.59256 * 19 18 17 39 38 H 1.08992 * 109.47152 * 63.59074 * 19 18 17 40 39 H 0.96702 * 114.00013 * 179.97438 * 21 20 19 41 40 H 0.96711 * 113.99744 * 180.02562 * 22 20 19 42 41 H 1.08994 * 113.74966 * 338.91798 * 23 16 15 43 42 H 1.09001 * 113.67750 * 207.73494 * 23 16 15 44 43 H 1.08998 * 109.97805 * 58.71895 * 24 13 11 45 44 H 1.09002 * 110.00820 * 297.45106 * 24 13 11 46 45 H 1.07997 * 120.10686 * 359.97438 * 25 6 5 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 8 1.0440 -2.3913 -0.0005 6 6 1.5634 -3.6473 -0.0015 7 6 2.9395 -3.8289 -0.0020 8 6 3.4736 -5.1044 -0.0036 9 6 2.6420 -6.2052 -0.0041 10 6 1.2567 -6.0325 -0.0025 11 6 0.3622 -7.2099 -0.0024 12 8 0.7571 -8.2732 -0.4395 13 7 -0.8910 -7.1041 0.4821 14 6 -1.4581 -5.9161 1.1481 15 6 -2.6126 -6.4625 2.0286 16 6 -3.1585 -7.5989 1.1451 17 6 -4.3440 -7.2375 0.2566 18 6 -5.2414 -7.7509 1.3982 19 6 -6.4428 -8.5648 0.9133 20 8 -8.7377 -9.1263 1.9759 21 8 -6.7458 -9.1509 3.4184 22 6 -4.0515 -8.6184 1.8496 23 6 -1.9221 -8.1555 0.4338 24 6 0.7193 -4.7453 -0.0077 25 1 2.5993 -1.3633 0.8893 26 1 2.5993 -1.3626 -0.8907 27 1 3.5954 -2.9709 -0.0021 28 1 4.5451 -5.2393 -0.0045 29 1 3.0624 -7.2000 -0.0049 30 1 -0.7036 -5.4339 1.7695 31 1 -1.8450 -5.2156 0.4081 32 1 -3.3718 -5.6984 2.1965 33 1 -2.2338 -6.8497 2.9744 34 1 -4.4079 -7.8350 -0.6529 35 1 -4.4427 -6.1682 0.0693 36 1 -5.5160 -6.9793 2.1175 37 1 -7.0284 -7.9671 0.2147 38 1 -6.0922 -9.4677 0.4138 39 1 -9.2037 -9.3697 2.7875 40 1 -7.3756 -9.3923 4.1115 41 1 -3.9162 -8.6475 2.9307 42 1 -4.0323 -9.6074 1.3917 43 1 -1.5674 -9.0489 0.9478 44 1 -2.1639 -8.3934 -0.6021 45 1 -0.3516 -4.6054 -0.0113 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850859.mol2 46 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 22:47:25 Heat of formation + Delta-G solvation = -54.319544 kcal Electronic energy + Delta-G solvation = -30626.605727 eV Core-core repulsion = 26038.234400 eV Total energy + Delta-G solvation = -4588.371328 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.164 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -41.57538 -40.17629 -39.09951 -37.37659 -36.57853 -36.24054 -32.43327 -32.20500 -31.83457 -31.28168 -30.96347 -29.95834 -29.82261 -27.46070 -26.87421 -26.77795 -24.40150 -22.79690 -22.32925 -21.42437 -19.95328 -19.30693 -18.30405 -17.66972 -16.82336 -16.68506 -16.31599 -15.97342 -15.75245 -15.40913 -15.23888 -15.15232 -14.86587 -14.45939 -14.26554 -13.98501 -13.82548 -13.77460 -13.67387 -13.40079 -13.17439 -13.11854 -13.06849 -12.72212 -12.66753 -12.52650 -12.16644 -11.92528 -11.77117 -11.65291 -11.26465 -11.25241 -11.06046 -10.76956 -10.41049 -10.08847 -10.02737 -9.92799 -9.05996 -8.92895 -8.89527 -7.96478 -7.89378 -7.75683 -7.37633 -5.28801 -1.68740 0.86614 1.52712 2.60405 2.72610 3.12842 3.29397 3.41312 3.61780 3.70330 3.71361 3.80817 3.90601 4.06010 4.21580 4.41490 4.59913 4.64904 4.76105 4.80707 4.90325 4.90959 5.13904 5.15324 5.16340 5.23065 5.25453 5.28972 5.29850 5.39893 5.43887 5.45990 5.52086 5.57918 5.63235 5.80702 5.87446 6.02235 6.28570 6.31009 6.38701 6.42426 6.51591 6.76577 7.16609 7.52931 7.71654 7.87810 7.93173 10.24916 10.66849 Molecular weight = 335.16amu Principal moments of inertia in cm(-1) A = 0.012485 B = 0.002682 C = 0.002282 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2242.239251 B =10436.769605 C =12267.383265 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.502 3.498 3 O -0.686 6.686 4 C -0.008 4.008 5 O -0.279 6.279 6 C 0.134 3.866 7 C -0.191 4.191 8 C -0.085 4.085 9 C -0.115 4.115 10 C -0.100 4.100 11 C 0.583 3.417 12 O -0.537 6.537 13 N -0.616 5.616 14 C 0.092 3.908 15 C -0.113 4.113 16 C -0.095 4.095 17 C -0.091 4.091 18 C -0.168 4.168 19 C 0.389 3.611 20 O -0.741 6.741 21 O -0.709 6.709 22 C -0.107 4.107 23 C 0.126 3.874 24 C -0.139 4.139 25 H 0.061 0.939 26 H 0.061 0.939 27 H 0.133 0.867 28 H 0.129 0.871 29 H 0.130 0.870 30 H 0.091 0.909 31 H 0.082 0.918 32 H 0.094 0.906 33 H 0.088 0.912 34 H 0.101 0.899 35 H 0.104 0.896 36 H 0.142 0.858 37 H 0.139 0.861 38 H 0.137 0.863 39 H 0.326 0.674 40 H 0.326 0.674 41 H 0.093 0.907 42 H 0.095 0.905 43 H 0.078 0.922 44 H 0.073 0.927 45 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.991 -21.782 0.464 22.596 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 -0.584 6.584 2 C 0.335 3.665 3 O -0.602 6.602 4 C -0.086 4.086 5 O -0.191 6.191 6 C 0.086 3.914 7 C -0.210 4.210 8 C -0.104 4.104 9 C -0.134 4.134 10 C -0.103 4.103 11 C 0.374 3.626 12 O -0.415 6.415 13 N -0.351 5.351 14 C -0.030 4.030 15 C -0.151 4.151 16 C -0.096 4.096 17 C -0.128 4.128 18 C -0.186 4.186 19 C 0.346 3.654 20 O -0.571 6.571 21 O -0.539 6.539 22 C -0.144 4.144 23 C 0.004 3.996 24 C -0.158 4.158 25 H 0.079 0.921 26 H 0.079 0.921 27 H 0.151 0.849 28 H 0.147 0.853 29 H 0.148 0.852 30 H 0.109 0.891 31 H 0.099 0.901 32 H 0.112 0.888 33 H 0.107 0.893 34 H 0.119 0.881 35 H 0.123 0.877 36 H 0.160 0.840 37 H 0.156 0.844 38 H 0.155 0.845 39 H 0.160 0.840 40 H 0.161 0.839 41 H 0.112 0.888 42 H 0.114 0.886 43 H 0.096 0.904 44 H 0.091 0.909 45 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges -5.243 -21.530 -1.017 22.183 hybrid contribution -0.487 -0.647 1.358 1.581 sum -5.730 -22.177 0.341 22.908 Atomic orbital electron populations 1.90664 1.17396 1.89878 1.60502 1.17886 0.86682 0.84803 0.77150 1.90721 1.74163 1.31834 1.63529 1.24582 0.94472 0.89301 1.00221 1.86373 1.35832 1.10602 1.86294 1.19299 0.91683 0.86815 0.93611 1.21628 0.94586 0.98815 1.05954 1.20878 0.99797 0.91465 0.98215 1.20964 0.91483 0.99346 1.01603 1.19446 0.93906 0.91683 1.05249 1.17993 0.79770 0.87925 0.76947 1.90767 1.74252 1.29124 1.47316 1.48382 1.11491 1.15974 1.59210 1.22804 0.96277 0.88093 0.95834 1.22620 0.97710 0.96753 0.97995 1.22022 0.93054 0.97713 0.96802 1.23168 0.90670 1.03829 0.95180 1.24032 0.91094 1.01293 1.02205 1.31997 0.77388 0.99459 0.56567 1.93416 1.39221 1.95058 1.29418 1.93441 1.31698 1.95119 1.33621 1.22983 0.91295 0.96911 1.03238 1.21685 0.86001 0.91311 1.00589 1.20954 1.00706 0.89355 1.04814 0.92081 0.92096 0.84877 0.85324 0.85228 0.89082 0.90051 0.88800 0.89349 0.88058 0.87710 0.84011 0.84354 0.84518 0.83997 0.83946 0.88804 0.88620 0.90406 0.90910 0.83917 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.67 -23.41 17.40 -26.63 -0.46 -23.88 16 2 C 0.50 16.05 8.13 36.00 0.29 16.34 16 3 O -0.69 -23.81 18.00 -20.22 -0.36 -24.17 16 4 C -0.01 -0.20 5.30 36.00 0.19 -0.01 16 5 O -0.28 -6.38 9.67 -39.30 -0.38 -6.76 16 6 C 0.13 2.40 6.68 -39.27 -0.26 2.14 16 7 C -0.19 -2.99 9.03 -39.35 -0.36 -3.35 16 8 C -0.09 -1.12 10.03 -39.67 -0.40 -1.52 16 9 C -0.11 -1.56 9.59 -39.17 -0.38 -1.93 16 10 C -0.10 -1.42 5.67 -104.98 -0.59 -2.01 16 11 C 0.58 7.91 7.64 -12.32 -0.09 7.82 16 12 O -0.54 -8.67 16.94 5.32 0.09 -8.58 16 13 N -0.62 -6.21 3.34 -171.88 -0.57 -6.78 16 14 C 0.09 0.78 5.01 -2.35 -0.01 0.76 16 15 C -0.11 -0.63 6.26 -25.11 -0.16 -0.78 16 16 C -0.10 -0.39 0.94 -154.37 -0.14 -0.53 16 17 C -0.09 -0.13 6.87 -26.46 -0.18 -0.31 16 18 C -0.17 -0.41 3.36 -89.58 -0.30 -0.71 16 19 C 0.39 0.96 9.36 37.16 0.35 1.31 16 20 O -0.74 -11.20 17.78 -57.73 -1.03 -12.23 16 21 O -0.71 -9.59 16.90 -57.73 -0.98 -10.56 16 22 C -0.11 -0.40 6.78 -26.33 -0.18 -0.58 16 23 C 0.13 0.88 6.38 -3.52 -0.02 0.85 16 24 C -0.14 -2.12 8.02 -39.02 -0.31 -2.44 16 25 H 0.06 1.34 7.66 -51.93 -0.40 0.94 16 26 H 0.06 1.34 7.66 -51.92 -0.40 0.95 16 27 H 0.13 2.01 6.28 -52.49 -0.33 1.69 16 28 H 0.13 1.31 8.06 -52.49 -0.42 0.88 16 29 H 0.13 1.61 7.84 -52.49 -0.41 1.20 16 30 H 0.09 0.88 6.86 -51.93 -0.36 0.53 16 31 H 0.08 0.67 6.81 -51.93 -0.35 0.32 16 32 H 0.09 0.42 8.06 -51.93 -0.42 0.00 16 33 H 0.09 0.52 8.14 -51.93 -0.42 0.10 16 34 H 0.10 -0.07 7.97 -51.93 -0.41 -0.48 16 35 H 0.10 0.14 8.12 -51.93 -0.42 -0.28 16 36 H 0.14 0.54 8.14 -51.93 -0.42 0.12 16 37 H 0.14 -0.08 8.14 -51.93 -0.42 -0.50 16 38 H 0.14 -0.15 7.88 -51.93 -0.41 -0.56 16 39 H 0.33 4.39 8.90 45.56 0.41 4.79 16 40 H 0.33 4.09 8.90 45.56 0.41 4.49 16 41 H 0.09 0.55 8.12 -51.93 -0.42 0.13 16 42 H 0.10 0.24 7.92 -51.93 -0.41 -0.17 16 43 H 0.08 0.59 8.09 -51.93 -0.42 0.17 16 44 H 0.07 0.46 7.86 -51.93 -0.41 0.05 16 45 H 0.14 1.97 4.61 -52.49 -0.24 1.73 16 LS Contribution 377.08 15.07 5.68 5.68 Total: -1.00 -48.88 377.08 -7.26 -56.14 By element: Atomic # 1 Polarization: 22.78 SS G_CDS: -6.69 Total: 16.09 kcal Atomic # 6 Polarization: 17.61 SS G_CDS: -2.56 Total: 15.05 kcal Atomic # 7 Polarization: -6.21 SS G_CDS: -0.57 Total: -6.78 kcal Atomic # 8 Polarization: -83.06 SS G_CDS: -3.12 Total: -86.18 kcal Total LS contribution 5.68 Total: 5.68 kcal Total: -48.88 -7.26 -56.14 kcal The number of atoms in the molecule is 45 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. REAL300009850859.mol2 46 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 1.821 kcal (2) G-P(sol) polarization free energy of solvation -48.879 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.058 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.261 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.141 kcal (6) G-S(sol) free energy of system = (1) + (5) -54.320 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds