Wall clock time and date at job start Fri Jan 17 2020 01:22:22 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= 0 * 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 1.21923 * 1 3 3 O 1.21915 * 120.00227 * 2 1 4 4 C 1.50702 * 119.99457 * 179.97438 * 2 1 3 5 5 C 1.52998 * 109.47461 * 60.00222 * 4 2 1 6 6 N 1.46905 * 109.46648 * 299.99547 * 5 4 2 7 7 H 1.00904 * 109.47047 * 60.00231 * 6 5 4 8 8 H 1.00897 * 109.47196 * 300.00019 * 6 5 4 9 9 C 1.46902 * 109.47071 * 179.97438 * 6 5 4 10 10 C 1.50696 * 109.47055 * 179.97438 * 9 6 5 11 11 C 1.38372 * 119.87624 * 90.00103 * 10 9 6 12 12 C 1.37974 * 120.12217 * 179.97438 * 11 10 9 13 13 C 1.39386 * 119.87591 * 0.02562 * 12 11 10 14 Xx 1.57007 * 120.11998 * 179.97438 * 13 12 11 15 14 O 1.41999 * 120.00120 * 0.02562 * 14 13 12 16 15 O 1.42000 * 119.99657 * 179.97438 * 14 13 12 17 16 C 1.39393 * 119.76082 * 0.25305 * 13 12 11 18 17 C 1.37971 * 119.86936 * 359.51307 * 17 13 12 19 18 C 1.53002 * 109.47152 * 299.99522 * 4 2 1 20 19 C 1.52999 * 109.46953 * 240.00213 * 19 4 2 21 20 C 1.52997 * 109.47543 * 299.99977 * 20 19 4 22 21 C 1.53002 * 109.46977 * 60.00038 * 21 20 19 23 22 C 1.52994 * 109.47038 * 0.02562 * 22 21 20 24 23 C 1.53001 * 109.47127 * 59.99796 * 23 22 21 25 24 C 1.52994 * 109.47431 * 299.99824 * 24 23 22 26 25 H 1.08997 * 109.47384 * 180.02562 * 5 4 2 27 26 H 1.08995 * 109.47343 * 59.99499 * 5 4 2 28 27 H 1.09000 * 109.46885 * 60.00194 * 9 6 5 29 28 H 1.08999 * 109.46920 * 300.00556 * 9 6 5 30 29 H 1.08005 * 119.93680 * 359.97438 * 11 10 9 31 30 H 1.08002 * 120.06104 * 179.97438 * 12 11 10 32 31 H 0.96692 * 114.00189 * 180.02562 * 15 14 13 33 32 H 0.96708 * 113.99780 * 179.97438 * 16 14 13 34 33 H 1.07997 * 120.06280 * 179.74775 * 17 13 12 35 34 H 1.08011 * 119.93633 * 180.23315 * 18 17 13 36 35 H 1.08996 * 109.47296 * 0.02562 * 19 4 2 37 36 H 1.09001 * 109.46649 * 120.00389 * 19 4 2 38 37 H 1.09008 * 109.47129 * 179.97438 * 20 19 4 39 38 H 1.08993 * 109.47572 * 180.02562 * 21 20 19 40 39 H 1.09001 * 109.47311 * 300.00590 * 21 20 19 41 40 H 1.08998 * 109.47049 * 240.00326 * 22 21 20 42 41 H 1.09001 * 109.46883 * 120.00101 * 22 21 20 43 42 H 1.09004 * 109.47440 * 179.97438 * 23 22 21 44 43 H 1.09004 * 109.47399 * 180.02562 * 24 23 22 45 44 H 1.09001 * 109.47203 * 60.00470 * 24 23 22 46 45 H 1.09001 * 109.47601 * 240.00378 * 25 24 23 47 46 H 1.08999 * 109.47331 * 119.99469 * 25 24 23 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 1.6030 -2.1080 -1.2483 6 7 0.1587 -2.3764 -1.2481 7 1 -0.3458 -1.5025 -1.2485 8 1 -0.0850 -2.9051 -0.4240 9 6 -0.1964 -3.1468 -2.4475 10 6 -1.6779 -3.4226 -2.4469 11 6 -2.5459 -2.5272 -3.0465 12 6 -3.9032 -2.7750 -3.0494 13 6 -4.3996 -3.9295 -2.4465 14 8 -6.8362 -3.3001 -3.0609 15 8 -6.4459 -5.3942 -1.8314 16 6 -3.5211 -4.8252 -1.8389 17 6 -2.1653 -4.5698 -1.8461 18 6 1.6030 -2.1069 1.2503 19 6 2.8609 -2.3618 2.0831 20 6 3.8722 -3.1524 1.2507 21 6 4.2418 -2.3507 0.0010 22 6 3.4774 -1.0255 0.0007 23 6 3.8476 -0.2228 1.2496 24 6 3.4780 -1.0244 2.4992 25 1 2.1476 -3.0522 -1.2476 26 1 1.8663 -1.5369 -2.1385 27 1 0.3486 -4.0907 -2.4475 28 1 0.0670 -2.5752 -3.3375 29 1 -2.1602 -1.6327 -3.5130 30 1 -4.5799 -2.0752 -3.5173 31 1 -7.7656 -3.5619 -3.0097 32 1 -7.4075 -5.4839 -1.8813 33 1 -3.9008 -5.7192 -1.3668 34 1 -1.4833 -5.2649 -1.3790 35 1 0.8822 -1.5438 1.8431 36 1 1.1641 -3.0596 0.9540 37 1 2.5975 -2.9326 2.9737 38 1 4.7681 -3.3344 1.8441 39 1 3.4333 -4.1051 0.9544 40 1 3.9784 -2.9227 -0.8886 41 1 5.3135 -2.1516 0.0009 42 1 3.7410 -0.4541 -0.8893 43 1 3.3026 0.7212 1.2496 44 1 4.9193 -0.0240 1.2492 45 1 2.7577 -0.4611 3.0925 46 1 4.3741 -1.2065 3.0924 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=0 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 REAL300018645762.mol2 47 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:22:22 Heat of formation + Delta-G solvation = 76.053258 kcal Electronic energy + Delta-G solvation = -28442.759971 eV Core-core repulsion = 24456.439199 eV Total energy + Delta-G solvation = -3986.320772 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.189 amu Computer time = 1.04 seconds Orbital eigenvalues (eV) -43.21499 -41.74944 -40.08570 -38.43061 -34.66924 -34.26748 -33.43341 -33.19913 -32.62328 -32.55138 -32.01444 -31.61365 -28.16960 -27.04447 -24.98757 -24.18354 -23.49298 -23.22515 -22.92686 -20.77839 -20.02575 -19.19235 -18.23064 -17.58362 -17.48458 -17.41445 -17.04200 -16.92128 -16.57588 -16.02041 -15.77312 -15.69857 -15.23300 -15.06757 -15.05716 -14.88035 -14.62182 -14.51001 -14.39678 -14.17119 -13.59776 -13.31935 -13.09068 -12.99015 -12.87337 -12.83496 -12.78315 -12.48417 -11.70686 -11.48319 -11.33399 -11.28287 -11.26815 -10.92063 -10.82693 -10.74365 -10.08884 -9.64045 -9.42903 -8.88802 -6.41614 -3.28964 -1.37765 -0.97429 0.34909 1.35011 1.78343 2.16266 2.28502 2.49259 2.63646 2.71888 2.77593 2.84609 3.04493 3.09445 3.22503 3.45232 3.57349 3.58954 3.61976 3.70487 3.76038 3.78687 3.79822 3.94911 4.02497 4.13100 4.20983 4.30074 4.31696 4.37621 4.38294 4.47496 4.52936 4.63302 4.67874 4.71786 4.76188 4.94917 5.13567 5.18353 5.26657 5.31819 5.51834 5.59052 5.64544 6.06679 6.34003 6.52719 8.55372 8.87625 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.499 3.501 3 O -0.637 6.637 4 C -0.149 4.149 5 C 0.017 3.983 6 N -0.503 5.503 7 H 0.439 0.561 8 H 0.419 0.581 9 C 0.044 3.956 10 C -0.147 4.147 11 C -0.046 4.046 12 C -0.105 4.105 13 C 0.328 3.672 14 O -0.644 6.644 15 O -0.651 6.651 16 C -0.107 4.107 17 C -0.054 4.054 18 C -0.099 4.099 19 C -0.085 4.085 20 C -0.113 4.113 21 C -0.123 4.123 22 C -0.046 4.046 23 C -0.125 4.125 24 C -0.115 4.115 25 H 0.120 0.880 26 H 0.123 0.877 27 H 0.139 0.861 28 H 0.142 0.858 29 H 0.173 0.827 30 H 0.180 0.820 31 H 0.343 0.657 32 H 0.342 0.658 33 H 0.179 0.821 34 H 0.170 0.830 35 H 0.080 0.920 36 H 0.045 0.955 37 H 0.071 0.929 38 H 0.064 0.936 39 H 0.056 0.944 40 H 0.054 0.946 41 H 0.067 0.933 42 H 0.075 0.925 43 H 0.105 0.895 44 H 0.054 0.946 45 H 0.060 0.940 46 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.884 -12.009 -5.959 13.958 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 -0.617 6.617 2 C 0.333 3.667 3 O -0.547 6.547 4 C -0.152 4.152 5 C -0.106 4.106 6 N -0.009 5.009 7 H 0.287 0.713 8 H 0.251 0.749 9 C -0.078 4.078 10 C -0.147 4.147 11 C -0.064 4.064 12 C -0.122 4.122 13 C 0.316 3.684 14 O -0.473 6.473 15 O -0.480 6.480 16 C -0.125 4.125 17 C -0.072 4.072 18 C -0.137 4.137 19 C -0.103 4.103 20 C -0.151 4.151 21 C -0.160 4.160 22 C -0.065 4.065 23 C -0.162 4.162 24 C -0.152 4.152 25 H 0.138 0.862 26 H 0.141 0.859 27 H 0.157 0.843 28 H 0.160 0.840 29 H 0.190 0.810 30 H 0.197 0.803 31 H 0.179 0.821 32 H 0.178 0.822 33 H 0.196 0.804 34 H 0.187 0.813 35 H 0.099 0.901 36 H 0.064 0.936 37 H 0.089 0.911 38 H 0.083 0.917 39 H 0.074 0.926 40 H 0.073 0.927 41 H 0.085 0.915 42 H 0.094 0.906 43 H 0.123 0.877 44 H 0.073 0.927 45 H 0.079 0.921 46 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges 5.338 -11.357 -6.185 13.990 hybrid contribution -2.306 -0.762 0.302 2.447 sum 3.032 -12.119 -5.883 13.808 Atomic orbital electron populations 1.90520 1.17569 1.88935 1.64697 1.18044 0.85828 0.85931 0.76917 1.90718 1.72889 1.33132 1.57949 1.22535 1.00287 1.01143 0.91232 1.23783 0.76528 1.05145 1.05097 1.44832 1.18331 1.21908 1.15832 0.71313 0.74878 1.22394 0.93371 1.01756 0.90312 1.19970 0.94528 0.97095 1.03153 1.21261 0.88216 0.99693 0.97214 1.21704 0.94564 0.96512 0.99436 1.28951 0.47656 0.93275 0.98553 1.93451 1.24822 1.46582 1.82446 1.93446 1.24420 1.47364 1.82764 1.21649 0.89003 1.02255 0.99582 1.21154 0.91396 0.96819 0.97824 1.21579 0.98516 0.97277 0.96330 1.21019 0.94554 0.97047 0.97686 1.21556 0.99228 0.97475 0.96832 1.21745 1.00884 0.96324 0.97093 1.20619 0.90500 0.95113 1.00306 1.21777 1.01022 1.01227 0.92217 1.21559 1.00284 0.95159 0.98209 0.86152 0.85874 0.84261 0.83972 0.80994 0.80268 0.82130 0.82215 0.80391 0.81282 0.90144 0.93645 0.91106 0.91711 0.92559 0.92733 0.91461 0.90645 0.87657 0.92705 0.92098 0.92298 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 -0.70 -5.65 15.06 -20.23 -0.30 -5.95 16 2 C 0.50 3.46 6.12 36.01 0.22 3.68 16 3 O -0.64 -8.17 14.55 -20.22 -0.29 -8.46 16 4 C -0.15 0.16 0.35 -155.63 -0.05 0.10 16 5 C 0.02 -0.14 3.89 -3.82 -0.01 -0.16 16 6 N -0.50 5.82 1.58 -115.06 -0.18 5.64 16 7 H 0.44 -3.53 5.86 -39.29 -0.23 -3.76 16 8 H 0.42 -5.44 6.80 -39.29 -0.27 -5.71 16 9 C 0.04 -0.67 5.49 -4.98 -0.03 -0.70 16 10 C -0.15 1.78 5.36 -104.53 -0.56 1.22 16 11 C -0.05 0.45 9.68 -39.63 -0.38 0.07 16 12 C -0.10 0.61 9.75 -39.25 -0.38 0.23 16 13 C 0.33 -1.01 9.80 -38.72 -0.38 -1.39 16 14 O -0.64 -3.45 17.25 -57.73 -1.00 -4.45 16 15 O -0.65 -3.31 17.25 -57.73 -1.00 -4.31 16 16 C -0.11 0.72 9.75 -39.25 -0.38 0.34 16 17 C -0.05 0.61 9.68 -39.63 -0.38 0.22 16 18 C -0.10 0.20 4.50 -26.73 -0.12 0.08 16 19 C -0.08 0.09 3.19 -90.60 -0.29 -0.20 16 20 C -0.11 0.32 5.71 -26.73 -0.15 0.17 16 21 C -0.12 0.33 5.35 -26.73 -0.14 0.19 16 22 C -0.05 -0.02 1.89 -90.59 -0.17 -0.19 16 23 C -0.13 -0.46 5.39 -26.73 -0.14 -0.60 16 24 C -0.11 -0.23 5.71 -26.71 -0.15 -0.38 16 25 H 0.12 -1.42 6.43 -51.93 -0.33 -1.75 16 26 H 0.12 -1.10 8.14 -51.93 -0.42 -1.52 16 27 H 0.14 -2.50 8.08 -51.93 -0.42 -2.92 16 28 H 0.14 -2.32 8.08 -51.93 -0.42 -2.74 16 29 H 0.17 -2.08 8.06 -52.48 -0.42 -2.50 16 30 H 0.18 -0.88 7.77 -52.49 -0.41 -1.29 16 31 H 0.34 1.02 8.90 45.56 0.41 1.42 16 32 H 0.34 0.97 8.90 45.56 0.41 1.37 16 33 H 0.18 -1.09 7.77 -52.49 -0.41 -1.50 16 34 H 0.17 -2.52 8.06 -52.48 -0.42 -2.94 16 35 H 0.08 0.11 7.46 -51.93 -0.39 -0.28 16 36 H 0.05 -0.31 6.29 -51.93 -0.33 -0.64 16 37 H 0.07 -0.10 8.14 -51.92 -0.42 -0.53 16 38 H 0.06 -0.12 8.14 -51.93 -0.42 -0.55 16 39 H 0.06 -0.27 8.14 -51.93 -0.42 -0.69 16 40 H 0.05 -0.30 6.43 -51.93 -0.33 -0.64 16 41 H 0.07 -0.11 8.14 -51.93 -0.42 -0.53 16 42 H 0.08 0.14 8.10 -51.93 -0.42 -0.28 16 43 H 0.11 0.85 5.51 -51.93 -0.29 0.57 16 44 H 0.05 0.17 8.14 -51.93 -0.42 -0.25 16 45 H 0.06 0.23 8.14 -51.93 -0.42 -0.20 16 46 H 0.06 0.08 8.14 -51.93 -0.42 -0.34 16 LS Contribution 350.97 15.07 5.29 5.29 Total: 0.00 -29.09 350.97 -8.66 -37.75 By element: Atomic # 1 Polarization: -20.54 SS G_CDS: -7.66 Total: -28.19 kcal Atomic # 6 Polarization: 6.20 SS G_CDS: -3.52 Total: 2.68 kcal Atomic # 7 Polarization: 5.82 SS G_CDS: -0.18 Total: 5.64 kcal Atomic # 8 Polarization: -20.58 SS G_CDS: -2.59 Total: -23.17 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -29.09 -8.66 -37.75 kcal The number of atoms in the molecule is 46 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. REAL300018645762.mol2 47 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 113.805 kcal (2) G-P(sol) polarization free energy of solvation -29.088 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 84.717 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.664 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.751 kcal (6) G-S(sol) free energy of system = (1) + (5) 76.053 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.04 seconds