Wall clock time and date at job start Fri Jan 17 2020 00:21:57 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 1.21922 * 1 3 3 O 1.21923 * 119.99874 * 2 1 4 4 C 1.50694 * 120.00116 * 180.02562 * 2 1 3 5 5 C 1.53000 * 109.46880 * 348.92472 * 4 2 1 6 6 C 1.53009 * 109.47015 * 162.59694 * 5 4 2 7 7 C 1.53007 * 109.46774 * 187.61123 * 6 5 4 8 8 C 1.54262 * 110.02960 * 288.16789 * 7 6 5 9 9 C 1.54966 * 104.15931 * 217.13946 * 8 7 6 10 10 C 1.54884 * 102.77729 * 37.89217 * 9 8 7 11 11 C 1.53877 * 110.02945 * 170.95533 * 7 6 5 12 12 N 1.46900 * 109.47107 * 282.59316 * 5 4 2 13 13 H 1.00897 * 109.47210 * 304.22540 * 12 5 4 14 14 H 1.00904 * 109.47126 * 184.23168 * 12 5 4 15 15 C 1.46897 * 109.46975 * 64.22971 * 12 5 4 16 16 C 1.50701 * 109.47055 * 174.41660 * 15 12 5 17 17 C 1.37951 * 120.06372 * 259.72508 * 16 15 12 18 18 C 1.38393 * 120.12077 * 179.72190 * 17 16 15 19 19 C 1.38353 * 120.24519 * 0.55739 * 18 17 16 20 20 C 1.37993 * 120.12008 * 359.72109 * 19 18 17 21 21 C 1.39368 * 119.87775 * 0.02562 * 20 19 18 22 Xx 1.57001 * 120.12079 * 180.02562 * 21 20 19 23 22 O 1.42002 * 119.99917 * 179.97438 * 22 21 20 24 23 O 1.41990 * 120.00283 * 359.97438 * 22 21 20 25 24 H 1.09002 * 109.47570 * 228.92553 * 4 2 1 26 25 H 1.09001 * 109.47426 * 108.92506 * 4 2 1 27 26 H 1.08997 * 109.47184 * 42.59817 * 5 4 2 28 27 H 1.09000 * 109.46873 * 307.60838 * 6 5 4 29 28 H 1.08997 * 109.46971 * 67.60921 * 6 5 4 30 29 H 1.08992 * 110.02084 * 49.56400 * 7 6 5 31 30 H 1.09002 * 110.49318 * 335.78912 * 8 7 6 32 31 H 1.09005 * 110.48914 * 98.42973 * 8 7 6 33 32 H 1.09001 * 110.71808 * 279.57345 * 9 8 7 34 33 H 1.09006 * 110.92248 * 156.29889 * 9 8 7 35 34 H 1.09002 * 110.48434 * 203.40380 * 10 9 8 36 35 H 1.09005 * 110.60232 * 80.81636 * 10 9 8 37 36 H 1.08994 * 110.03140 * 238.57021 * 11 7 6 38 37 H 1.09000 * 110.03093 * 359.94811 * 11 7 6 39 38 H 1.08996 * 109.47059 * 54.41888 * 15 12 5 40 39 H 1.08998 * 109.47257 * 294.41841 * 15 12 5 41 40 H 1.07999 * 119.93994 * 0.02562 * 17 16 15 42 41 H 1.07998 * 119.87548 * 180.27728 * 18 17 16 43 42 H 1.07996 * 119.93500 * 179.74514 * 19 18 17 44 43 H 1.08001 * 120.06215 * 179.97438 * 20 19 18 45 44 H 0.96701 * 114.00391 * 180.02562 * 23 22 21 46 45 H 0.96704 * 114.00906 * 180.02562 * 24 22 21 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 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 1.0017 -2.4546 0.2760 6 6 1.6451 -3.7779 -0.1438 7 6 0.6110 -4.9013 -0.0461 8 6 0.3193 -5.2237 1.4340 9 6 0.1359 -6.7623 1.4579 10 6 1.2006 -7.2499 0.4442 11 6 1.1708 -6.1891 -0.6754 12 7 0.6879 -2.4961 1.7105 13 1 1.5437 -2.5694 2.2400 14 1 0.1033 -3.2955 1.9039 15 6 -0.0207 -1.2674 2.0925 16 6 -0.4631 -1.3687 3.5295 17 6 -1.7685 -1.6992 3.8291 18 6 -2.1745 -1.7982 5.1484 19 6 -1.2779 -1.5553 6.1737 20 6 0.0289 -1.2184 5.8854 21 6 0.4446 -1.1224 4.5587 22 8 2.3512 -0.6435 2.8715 23 8 2.8528 -0.4908 5.2743 24 1 2.7392 -1.2825 0.7741 25 1 2.4431 -1.4526 -0.9727 26 1 0.0845 -2.3002 -0.2923 27 1 2.0003 -3.6993 -1.1713 28 1 2.4849 -3.9986 0.5151 29 1 -0.3083 -4.6074 -0.5524 30 1 1.1609 -4.9302 2.0615 31 1 -0.5933 -4.7248 1.7605 32 1 -0.8660 -7.0364 1.1276 33 1 0.3366 -7.1629 2.4516 34 1 0.9308 -8.2293 0.0491 35 1 2.1856 -7.2856 0.9098 36 1 0.5227 -6.5205 -1.4867 37 1 2.1788 -6.0134 -1.0512 38 1 -0.8930 -1.1371 1.4521 39 1 0.6458 -0.4127 1.9769 40 1 -2.4736 -1.8858 3.0327 41 1 -3.1963 -2.0616 5.3784 42 1 -1.6012 -1.6300 7.2014 43 1 0.7280 -1.0286 6.6865 44 1 3.2819 -0.4035 2.7653 45 1 3.7422 -0.2625 4.9708 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018503510.mol2 46 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 00:21:57 Heat of formation + Delta-G solvation = 83.552419 kcal Electronic energy + Delta-G solvation = -27834.570365 eV Core-core repulsion = 23976.800921 eV Total energy + Delta-G solvation = -3857.769444 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 1.41 seconds Orbital eigenvalues (eV) -42.95373 -41.04058 -39.45963 -38.20964 -35.15908 -33.89515 -33.28269 -33.05380 -32.67142 -32.43328 -31.05657 -30.28204 -27.90588 -26.65245 -24.44579 -23.46131 -23.23688 -22.25505 -21.30627 -20.49206 -19.43395 -18.78051 -18.01823 -17.66150 -17.15643 -16.90497 -16.68396 -16.34739 -15.87839 -15.62195 -15.36373 -15.13161 -15.12158 -14.98277 -14.92143 -14.69579 -14.46390 -14.15607 -14.00236 -13.69057 -13.24134 -13.15510 -12.72294 -12.61112 -12.49936 -12.36024 -12.31950 -12.20482 -12.06276 -11.77961 -11.38584 -11.27271 -11.14587 -11.10580 -9.98524 -9.22177 -9.02865 -8.73070 -6.40458 -3.32235 -1.11566 -0.87300 0.75313 1.53251 2.15028 2.53261 2.66616 2.72306 2.81851 2.93157 2.99864 3.08961 3.14815 3.16144 3.18838 3.39038 3.48020 3.56429 3.73027 3.80878 3.84603 3.90469 3.91229 3.95305 4.03077 4.09230 4.13398 4.21094 4.24352 4.30952 4.37992 4.41427 4.43348 4.51956 4.56866 4.57701 4.73657 4.73870 4.79616 4.87729 4.89253 4.99332 5.11437 5.22882 6.37830 6.57522 8.95043 9.27165 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.492 3.508 3 O -0.663 6.663 4 C -0.211 4.211 5 C 0.049 3.951 6 C -0.137 4.137 7 C -0.109 4.109 8 C -0.152 4.152 9 C -0.118 4.118 10 C -0.128 4.128 11 C -0.120 4.120 12 N -0.497 5.497 13 H 0.418 0.582 14 H 0.402 0.598 15 C 0.042 3.958 16 C -0.134 4.134 17 C -0.063 4.063 18 C -0.108 4.108 19 C -0.057 4.057 20 C -0.110 4.110 21 C 0.305 3.695 22 O -0.655 6.655 23 O -0.638 6.638 24 H 0.091 0.909 25 H 0.098 0.902 26 H 0.144 0.856 27 H 0.108 0.892 28 H 0.082 0.918 29 H 0.088 0.912 30 H 0.068 0.932 31 H 0.068 0.932 32 H 0.074 0.926 33 H 0.071 0.929 34 H 0.071 0.929 35 H 0.068 0.932 36 H 0.071 0.929 37 H 0.071 0.929 38 H 0.162 0.838 39 H 0.186 0.814 40 H 0.172 0.828 41 H 0.163 0.837 42 H 0.170 0.830 43 H 0.177 0.823 44 H 0.348 0.652 45 H 0.343 0.657 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.837 -15.984 8.465 19.336 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 -0.621 6.621 2 C 0.326 3.674 3 O -0.575 6.575 4 C -0.251 4.251 5 C -0.053 4.053 6 C -0.175 4.175 7 C -0.127 4.127 8 C -0.190 4.190 9 C -0.156 4.156 10 C -0.166 4.166 11 C -0.158 4.158 12 N 0.004 4.996 13 H 0.254 0.746 14 H 0.239 0.761 15 C -0.078 4.078 16 C -0.135 4.135 17 C -0.082 4.082 18 C -0.126 4.126 19 C -0.075 4.075 20 C -0.128 4.128 21 C 0.292 3.708 22 O -0.488 6.488 23 O -0.466 6.466 24 H 0.109 0.891 25 H 0.117 0.883 26 H 0.162 0.838 27 H 0.126 0.874 28 H 0.100 0.900 29 H 0.107 0.893 30 H 0.086 0.914 31 H 0.086 0.914 32 H 0.093 0.907 33 H 0.090 0.910 34 H 0.089 0.911 35 H 0.086 0.914 36 H 0.090 0.910 37 H 0.090 0.910 38 H 0.180 0.820 39 H 0.203 0.797 40 H 0.189 0.811 41 H 0.180 0.820 42 H 0.188 0.812 43 H 0.194 0.806 44 H 0.188 0.812 45 H 0.180 0.820 Dipole moment (debyes) X Y Z Total from point charges -8.413 -15.701 8.557 19.762 hybrid contribution 2.426 0.097 -0.130 2.432 sum -5.987 -15.604 8.427 18.718 Atomic orbital electron populations 1.90600 1.17475 1.89970 1.64049 1.17984 0.86292 0.86160 0.76939 1.90798 1.73720 1.33368 1.59588 1.23534 0.99414 0.98050 1.04082 1.23322 1.05816 0.98956 0.77254 1.22435 0.98548 0.90954 1.05545 1.22109 0.99259 0.95777 0.95551 1.22880 1.00192 0.99189 0.96699 1.22439 1.00051 0.93049 1.00040 1.22390 0.99206 0.98933 0.96031 1.22189 1.01815 0.93459 0.98315 1.45098 1.19595 1.16969 1.17925 0.74609 0.76051 1.23630 1.04685 0.89635 0.89876 1.20751 0.91044 1.05442 0.96235 1.21557 0.90825 0.96826 0.98958 1.21819 1.01904 0.97123 0.91709 1.21560 0.87897 0.96051 1.02029 1.21846 0.96025 0.99583 0.95326 1.29088 0.52731 0.98324 0.90682 1.93153 1.29585 1.94322 1.31737 1.93447 1.28941 1.95300 1.28914 0.89141 0.88327 0.83847 0.87351 0.89969 0.89325 0.91379 0.91399 0.90711 0.90980 0.91073 0.91361 0.91005 0.91007 0.82032 0.79717 0.81081 0.81953 0.81249 0.80576 0.81243 0.82043 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -8.61 13.14 -20.23 -0.27 -8.87 16 2 C 0.49 5.87 5.70 36.00 0.21 6.08 16 3 O -0.66 -12.37 18.00 -20.23 -0.36 -12.73 16 4 C -0.21 -0.69 4.86 -27.89 -0.14 -0.83 16 5 C 0.05 -0.16 2.03 -67.71 -0.14 -0.30 16 6 C -0.14 0.82 4.13 -26.72 -0.11 0.71 16 7 C -0.11 0.75 2.88 -89.50 -0.26 0.49 16 8 C -0.15 1.27 4.36 -25.03 -0.11 1.16 16 9 C -0.12 0.78 6.91 -24.70 -0.17 0.61 16 10 C -0.13 0.68 6.83 -25.08 -0.17 0.51 16 11 C -0.12 0.65 6.45 -25.61 -0.17 0.49 16 12 N -0.50 3.11 1.10 -107.99 -0.12 2.99 16 13 H 0.42 -2.68 6.70 -39.29 -0.26 -2.94 16 14 H 0.40 -4.00 4.05 -39.29 -0.16 -4.16 16 15 C 0.04 -0.09 3.02 -4.98 -0.02 -0.10 16 16 C -0.13 0.63 5.37 -104.29 -0.56 0.08 16 17 C -0.06 0.51 9.66 -39.63 -0.38 0.12 16 18 C -0.11 0.96 10.04 -39.48 -0.40 0.56 16 19 C -0.06 0.46 10.03 -39.63 -0.40 0.06 16 20 C -0.11 0.54 9.75 -39.25 -0.38 0.16 16 21 C 0.31 -0.77 9.76 -38.72 -0.38 -1.15 16 22 O -0.66 -1.88 9.89 -57.73 -0.57 -2.45 16 23 O -0.64 -2.93 17.25 -57.73 -1.00 -3.92 16 24 H 0.09 0.23 5.99 -51.93 -0.31 -0.08 16 25 H 0.10 0.31 7.91 -51.93 -0.41 -0.10 16 26 H 0.14 -0.35 7.11 -51.93 -0.37 -0.71 16 27 H 0.11 -0.55 7.96 -51.93 -0.41 -0.97 16 28 H 0.08 -0.56 7.89 -51.93 -0.41 -0.97 16 29 H 0.09 -0.61 8.07 -51.93 -0.42 -1.03 16 30 H 0.07 -0.63 7.18 -51.93 -0.37 -1.00 16 31 H 0.07 -0.72 6.72 -51.93 -0.35 -1.07 16 32 H 0.07 -0.47 8.14 -51.93 -0.42 -0.90 16 33 H 0.07 -0.47 8.14 -51.93 -0.42 -0.90 16 34 H 0.07 -0.34 8.14 -51.93 -0.42 -0.76 16 35 H 0.07 -0.34 8.14 -51.93 -0.42 -0.76 16 36 H 0.07 -0.35 8.14 -51.93 -0.42 -0.77 16 37 H 0.07 -0.36 7.66 -51.93 -0.40 -0.76 16 38 H 0.16 -0.27 6.37 -51.93 -0.33 -0.60 16 39 H 0.19 0.75 3.02 -51.93 -0.16 0.60 16 40 H 0.17 -1.79 8.03 -52.49 -0.42 -2.22 16 41 H 0.16 -1.83 8.06 -52.49 -0.42 -2.25 16 42 H 0.17 -1.78 8.06 -52.49 -0.42 -2.20 16 43 H 0.18 -0.79 7.77 -52.49 -0.41 -1.19 16 44 H 0.35 0.95 8.81 45.56 0.40 1.35 16 45 H 0.34 0.92 8.90 45.56 0.41 1.33 16 LS Contribution 338.14 15.07 5.10 5.10 Total: 0.00 -26.17 338.14 -8.13 -34.30 By element: Atomic # 1 Polarization: -15.71 SS G_CDS: -7.35 Total: -23.06 kcal Atomic # 6 Polarization: 12.21 SS G_CDS: -3.56 Total: 8.65 kcal Atomic # 7 Polarization: 3.11 SS G_CDS: -0.12 Total: 2.99 kcal Atomic # 8 Polarization: -25.78 SS G_CDS: -2.20 Total: -27.98 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -26.17 -8.13 -34.30 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. REAL300018503510.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 117.854 kcal (2) G-P(sol) polarization free energy of solvation -26.172 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 91.682 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.130 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.302 kcal (6) G-S(sol) free energy of system = (1) + (5) 83.552 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.42 seconds