Wall clock time and date at job start Wed Jan 15 2020 10:24:05 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 C 2 2 C 1.52998 * 1 3 3 C 1.52999 * 109.47151 * 2 1 4 4 C 1.53001 * 109.47537 * 120.00443 * 2 1 3 5 5 C 1.52993 * 109.46989 * 174.68901 * 4 2 1 6 6 C 1.50711 * 109.46888 * 176.52067 * 5 4 2 7 7 O 1.21916 * 119.99964 * 116.31359 * 6 5 4 8 8 O 1.21918 * 119.99582 * 296.31246 * 6 5 4 9 9 N 1.46894 * 109.47331 * 296.51770 * 5 4 2 10 10 H 1.00899 * 109.46809 * 61.87484 * 9 5 4 11 11 C 1.46898 * 109.47274 * 301.87437 * 9 5 4 12 12 C 1.46901 * 109.47539 * 181.87206 * 9 5 4 13 13 C 1.50695 * 109.47391 * 186.96526 * 12 9 5 14 14 C 1.38215 * 120.00269 * 270.27187 * 13 12 9 15 15 C 1.38254 * 120.00104 * 179.97438 * 14 13 12 16 16 C 1.38213 * 120.00072 * 359.97438 * 15 14 13 17 17 C 1.38258 * 119.99956 * 359.97438 * 16 15 14 18 Xx 1.81004 * 119.99850 * 179.97438 * 17 16 15 19 18 F 8.53778 * 131.21725 * 264.32358 * 2 1 3 20 19 F 1.60993 * 89.99997 * 314.99598 * 18 17 16 21 20 F 1.61006 * 89.99848 * 134.99685 * 18 17 16 22 21 F 1.60999 * 89.99891 * 44.99576 * 18 17 16 23 22 F 1.60999 * 89.99617 * 224.99470 * 18 17 16 24 23 C 1.38213 * 120.00061 * 359.80894 * 17 16 15 25 24 H 1.08992 * 109.47433 * 59.99684 * 1 2 3 26 25 H 1.09000 * 109.47091 * 180.02562 * 1 2 3 27 26 H 1.09002 * 109.46727 * 299.99822 * 1 2 3 28 27 H 1.09002 * 109.46727 * 240.00178 * 2 1 3 29 28 H 1.09002 * 109.47331 * 180.02562 * 3 2 1 30 29 H 1.09004 * 109.46841 * 300.00485 * 3 2 1 31 30 H 1.08993 * 109.47189 * 60.00290 * 3 2 1 32 31 H 1.09002 * 109.46720 * 294.68909 * 4 2 1 33 32 H 1.08999 * 109.47376 * 54.68252 * 4 2 1 34 33 H 1.09002 * 109.47407 * 56.52329 * 5 4 2 35 34 H 1.08993 * 109.47091 * 303.37515 * 11 9 5 36 35 H 1.09000 * 109.47022 * 63.37797 * 11 9 5 37 36 H 1.09004 * 109.46980 * 183.37212 * 11 9 5 38 37 H 1.08996 * 109.46984 * 306.97133 * 12 9 5 39 38 H 1.09003 * 109.46898 * 66.96320 * 12 9 5 40 39 H 1.08001 * 119.99396 * 359.97438 * 14 13 12 41 40 H 1.08004 * 119.99863 * 179.97438 * 15 14 13 42 41 H 1.08003 * 119.99984 * 179.97438 * 16 15 14 43 42 H 1.07995 * 120.00158 * 180.02562 * 24 17 16 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 2.0401 -0.7213 1.2492 5 6 3.5642 -0.8379 1.1841 6 6 4.0741 -1.4715 2.4529 7 8 4.6366 -2.5524 2.4111 8 8 3.9242 -0.9031 3.5210 9 7 3.9430 -1.6703 0.0346 10 1 3.6283 -1.2306 -0.8173 11 6 3.3189 -2.9941 0.1617 12 6 5.4039 -1.8193 -0.0020 13 6 5.8052 -2.5263 -1.2709 14 6 5.8903 -3.9056 -1.2963 15 6 6.2579 -4.5542 -2.4605 16 6 6.5400 -3.8234 -3.5993 17 6 6.4539 -2.4437 -3.5742 18 9 7.1557 -0.6352 -6.3908 19 9 8.1333 -2.3883 -5.3191 20 9 5.5143 -0.5850 -4.8115 21 9 5.9469 -2.5136 -5.9420 22 9 7.7007 -0.4599 -4.1885 23 6 6.0820 -1.7955 -2.4115 24 1 -0.3634 0.5138 -0.8899 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8932 -0.5138 -0.8900 28 1 3.1300 1.4425 -0.0005 29 1 1.6765 1.9563 -0.8900 30 1 1.6767 1.9563 0.8899 31 1 1.7565 -0.1555 2.1366 32 1 1.6011 -1.7178 1.2980 33 1 4.0002 0.1549 1.0731 34 1 3.6115 -3.4441 1.1103 35 1 2.2344 -2.8892 0.1285 36 1 3.6476 -3.6311 -0.6594 37 1 5.8704 -0.8346 0.0284 38 1 5.7313 -2.4031 0.8583 39 1 5.6695 -4.4766 -0.4065 40 1 6.3248 -5.6320 -2.4802 41 1 6.8276 -4.3301 -4.5087 42 1 6.0143 -0.7179 -2.3920 RHF calculation, no. of doubly occupied orbitals= 64 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300010613804.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 10:24:05 Heat of formation + Delta-G solvation = 359.422116 kcal Electronic energy + Delta-G solvation = -32583.047159 eV Core-core repulsion = 27270.131370 eV Total energy + Delta-G solvation = -5312.915788 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 329.151 amu Computer time = 12.69 seconds Orbital eigenvalues (eV) -44.56371 -44.43149 -43.93213 -43.79202 -43.57226 -43.50587 -41.49520 -38.76788 -37.75393 -34.77142 -34.45179 -33.19371 -31.23545 -30.13893 -28.50613 -27.39320 -25.66653 -24.64429 -23.57477 -21.42063 -20.60159 -20.11185 -18.96190 -18.62974 -18.07061 -17.50813 -16.77341 -16.61821 -16.20030 -15.94087 -15.63279 -15.36768 -15.34298 -15.26186 -15.10539 -14.98875 -14.93981 -14.46715 -14.39051 -14.36199 -14.27018 -14.14179 -13.99596 -13.91702 -13.81958 -13.67976 -13.49378 -13.45264 -13.39017 -13.37351 -13.27747 -13.14971 -12.96022 -12.37449 -12.32439 -12.16996 -12.08905 -12.07895 -11.50088 -11.36094 -11.00567 -9.94776 -9.85671 -9.58764 -5.12824 -4.79649 -3.52576 -1.44634 -1.27019 0.31874 1.17461 1.75365 2.21770 2.23589 2.34925 2.47151 2.65260 2.71259 2.78147 2.86060 3.09365 3.21611 3.31874 3.35817 3.44237 3.46847 3.52431 3.54223 3.75232 3.79295 3.86031 3.93184 3.98721 4.04236 4.10887 4.18514 4.23995 4.29100 4.39009 4.43447 4.50088 4.59755 4.62966 4.86181 4.94700 4.98858 8.09273 8.35083 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.149 4.149 2 C -0.106 4.106 3 C -0.158 4.158 4 C -0.123 4.123 5 C -0.054 4.054 6 C 0.500 3.500 7 O -0.667 6.667 8 O -0.624 6.624 9 N -0.357 5.357 10 H 0.399 0.601 11 C -0.076 4.076 12 C 0.026 3.974 13 C -0.091 4.091 14 C -0.075 4.075 15 C -0.063 4.063 16 C -0.089 4.089 17 C 0.353 3.647 18 F 0.017 6.983 19 F -0.162 7.162 20 F -0.129 7.129 21 F -0.225 7.225 22 F -0.232 7.232 23 C -0.098 4.098 24 H 0.061 0.939 25 H 0.058 0.942 26 H 0.064 0.936 27 H 0.057 0.943 28 H 0.052 0.948 29 H 0.063 0.937 30 H 0.068 0.932 31 H 0.112 0.888 32 H 0.084 0.916 33 H 0.133 0.867 34 H 0.167 0.833 35 H 0.112 0.888 36 H 0.103 0.897 37 H 0.133 0.867 38 H 0.193 0.807 39 H 0.177 0.823 40 H 0.183 0.817 41 H 0.184 0.816 42 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.333 -5.377 -4.040 8.000 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 -0.206 4.206 2 C -0.125 4.125 3 C -0.215 4.215 4 C -0.160 4.160 5 C -0.159 4.159 6 C 0.331 3.669 7 O -0.585 6.585 8 O -0.532 6.532 9 N 0.067 4.933 10 H 0.233 0.767 11 C -0.217 4.217 12 C -0.094 4.094 13 C -0.092 4.092 14 C -0.093 4.093 15 C -0.081 4.081 16 C -0.107 4.107 17 C 0.344 3.656 18 F 0.018 6.982 19 F -0.160 7.160 20 F -0.128 7.128 21 F -0.221 7.221 22 F -0.229 7.229 23 C -0.116 4.116 24 H 0.080 0.920 25 H 0.077 0.923 26 H 0.083 0.917 27 H 0.075 0.925 28 H 0.071 0.929 29 H 0.082 0.918 30 H 0.087 0.913 31 H 0.131 0.869 32 H 0.102 0.898 33 H 0.150 0.850 34 H 0.185 0.815 35 H 0.130 0.870 36 H 0.121 0.879 37 H 0.151 0.849 38 H 0.210 0.790 39 H 0.194 0.806 40 H 0.201 0.799 41 H 0.201 0.799 42 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges -4.126 -5.614 -3.368 7.738 hybrid contribution 0.125 1.275 -1.982 2.360 sum -4.000 -4.339 -5.349 7.965 Atomic orbital electron populations 1.21818 0.93463 1.02399 1.02966 1.21312 0.97845 0.96995 0.96321 1.21991 1.00627 0.95438 1.03452 1.22066 0.89695 1.03244 1.01043 1.25456 1.01352 0.98348 0.90703 1.17815 0.79514 0.84661 0.84945 1.90541 1.53721 1.26594 1.87676 1.90922 1.64474 1.68639 1.29176 1.45060 1.14206 1.16931 1.17150 0.76651 1.24610 1.02224 0.82994 1.11874 1.23177 0.78980 1.07963 0.99309 1.19775 1.04446 0.93698 0.91293 1.21992 0.93740 0.93320 1.00228 1.21583 0.96824 1.01618 0.88043 1.22067 0.97764 0.88511 1.02387 1.26490 1.02924 0.78462 0.57686 1.99971 1.89809 1.45737 1.62719 1.99918 1.90717 1.56724 1.68669 1.99958 1.75062 1.65284 1.72482 1.99928 1.98324 1.52821 1.71003 1.99927 1.38557 1.93294 1.91101 1.21726 0.98394 1.05131 0.86336 0.91980 0.92298 0.91688 0.92503 0.92873 0.91796 0.91264 0.86947 0.89761 0.84971 0.81535 0.86985 0.87872 0.84910 0.79000 0.80604 0.79945 0.79918 0.80365 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 243. 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 0.74 9.19 37.16 0.34 1.08 16 2 C -0.11 0.67 2.76 -90.62 -0.25 0.42 16 3 C -0.16 0.82 8.96 37.16 0.33 1.16 16 4 C -0.12 0.54 3.78 -26.73 -0.10 0.44 16 5 C -0.05 0.23 2.02 -68.87 -0.14 0.09 16 6 C 0.50 2.15 6.63 36.01 0.24 2.39 16 7 O -0.67 -3.29 12.11 -20.22 -0.24 -3.53 16 8 O -0.62 -7.04 17.88 -20.22 -0.36 -7.40 16 9 N -0.36 3.36 0.44 -237.74 -0.10 3.25 16 10 H 0.40 -4.99 6.55 -39.29 -0.26 -5.25 16 11 C -0.08 0.72 8.08 60.06 0.49 1.21 16 12 C 0.03 -0.24 4.36 -4.98 -0.02 -0.26 16 13 C -0.09 0.90 4.77 -104.62 -0.50 0.40 16 14 C -0.07 0.81 7.84 -39.58 -0.31 0.50 16 15 C -0.06 0.66 10.05 -39.58 -0.40 0.26 16 16 C -0.09 0.63 8.62 -39.58 -0.34 0.29 16 17 C 0.35 -1.51 4.82 -39.58 -0.19 -1.70 16 18 F 0.02 0.10 16.66 2.25 0.04 0.14 16 19 F -0.16 -0.62 15.31 2.25 0.03 -0.58 16 20 F -0.13 -0.24 15.31 2.25 0.03 -0.21 16 21 F -0.22 -0.75 15.32 2.25 0.03 -0.72 16 22 F -0.23 -0.88 15.31 2.25 0.03 -0.85 16 23 C -0.10 0.74 8.28 -39.58 -0.33 0.41 16 24 H 0.06 -0.29 8.14 -51.93 -0.42 -0.71 16 25 H 0.06 -0.31 8.14 -51.93 -0.42 -0.74 16 26 H 0.06 -0.25 8.14 -51.93 -0.42 -0.67 16 27 H 0.06 -0.51 6.51 -51.93 -0.34 -0.85 16 28 H 0.05 -0.33 6.50 -51.93 -0.34 -0.67 16 29 H 0.06 -0.32 8.14 -51.93 -0.42 -0.74 16 30 H 0.07 -0.25 8.14 -51.93 -0.42 -0.67 16 31 H 0.11 -0.15 8.07 -51.93 -0.42 -0.57 16 32 H 0.08 -0.43 6.14 -51.93 -0.32 -0.75 16 33 H 0.13 -0.68 6.40 -51.93 -0.33 -1.02 16 34 H 0.17 -0.94 5.17 -51.93 -0.27 -1.21 16 35 H 0.11 -1.16 6.23 -51.93 -0.32 -1.48 16 36 H 0.10 -1.29 5.70 -51.93 -0.30 -1.58 16 37 H 0.13 -1.35 8.02 -51.93 -0.42 -1.76 16 38 H 0.19 -1.17 5.31 -51.93 -0.28 -1.44 16 39 H 0.18 -2.17 7.86 -52.49 -0.41 -2.58 16 40 H 0.18 -2.37 8.06 -52.48 -0.42 -2.79 16 41 H 0.18 -1.24 7.40 -52.48 -0.39 -1.63 16 42 H 0.18 -1.46 7.40 -52.49 -0.39 -1.85 16 LS Contribution 340.55 15.07 5.13 5.13 Total: 0.00 -23.14 340.55 -3.89 -27.04 By element: Atomic # 1 Polarization: -21.66 SS G_CDS: -7.31 Total: -28.97 kcal Atomic # 6 Polarization: 7.87 SS G_CDS: -1.18 Total: 6.69 kcal Atomic # 7 Polarization: 3.36 SS G_CDS: -0.10 Total: 3.25 kcal Atomic # 8 Polarization: -10.33 SS G_CDS: -0.61 Total: -10.93 kcal Atomic # 9 Polarization: -2.39 SS G_CDS: 0.18 Total: -2.21 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -23.14 -3.89 -27.04 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. REAL300010613804.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 386.457 kcal (2) G-P(sol) polarization free energy of solvation -23.141 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 363.316 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.894 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -27.035 kcal (6) G-S(sol) free energy of system = (1) + (5) 359.422 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.70 seconds