Wall clock time and date at job start Fri Jan 17 2020 00:58:18 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 5 5 C 1.50704 * 109.46950 * 294.99510 * 4 2 1 6 6 C 1.38206 * 120.00403 * 270.27393 * 5 4 2 7 7 C 1.38249 * 120.00218 * 180.02562 * 6 5 4 8 8 C 1.38216 * 120.00147 * 359.97438 * 7 6 5 9 9 C 1.38253 * 119.99684 * 359.97438 * 8 7 6 10 Xx 1.81004 * 119.99949 * 179.97438 * 9 8 7 11 10 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 12 11 F 1.61005 * 89.99591 * 314.99947 * 10 9 8 13 12 F 1.60992 * 90.00258 * 134.99984 * 10 9 8 14 13 F 1.60993 * 89.99957 * 44.99685 * 10 9 8 15 14 F 1.61004 * 89.99954 * 225.00157 * 10 9 8 16 15 C 1.38211 * 120.00276 * 359.81782 * 9 8 7 17 16 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 18 17 C 1.53002 * 109.46944 * 65.00073 * 17 2 1 19 18 H 1.09001 * 110.43584 * 305.69732 * 18 17 2 20 19 C 1.54268 * 110.48699 * 68.24241 * 18 17 2 21 20 C 1.53876 * 106.59748 * 142.28695 * 20 18 17 22 21 C 1.54263 * 106.59992 * 359.97438 * 21 20 18 23 22 H 1.09010 * 110.48453 * 95.07090 * 22 21 20 24 23 C 1.50698 * 110.48670 * 217.57856 * 22 21 20 25 24 O 1.21918 * 120.00023 * 358.54619 * 24 22 21 26 25 O 1.21925 * 119.99808 * 178.55281 * 24 22 21 27 26 C 1.54895 * 110.48729 * 183.15746 * 18 17 2 28 27 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 29 28 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 30 29 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 31 30 H 1.08993 * 109.47334 * 54.99719 * 4 2 1 32 31 H 1.09003 * 109.46998 * 175.00272 * 4 2 1 33 32 H 1.08004 * 120.00014 * 359.97438 * 6 5 4 34 33 H 1.08001 * 120.00156 * 179.97438 * 7 6 5 35 34 H 1.08002 * 120.00171 * 179.97438 * 8 7 6 36 35 H 1.07994 * 120.00157 * 180.02562 * 16 9 8 37 36 H 1.09000 * 109.47275 * 184.99740 * 17 2 1 38 37 H 1.08994 * 109.47490 * 305.00235 * 17 2 1 39 38 H 1.08995 * 110.03234 * 261.56964 * 20 18 17 40 39 H 1.09004 * 110.03138 * 23.00197 * 20 18 17 41 40 H 1.09005 * 110.03128 * 119.28768 * 21 20 18 42 41 H 1.09003 * 110.03274 * 240.71061 * 21 20 18 43 42 H 1.09006 * 110.63430 * 321.70771 * 27 18 17 44 43 H 1.09003 * 110.93679 * 85.11827 * 27 18 17 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6926 1.1994 5 6 1.5601 0.0858 2.4268 6 6 2.3974 1.0654 2.9261 7 6 2.0320 1.7790 4.0524 8 6 0.8289 1.5132 4.6787 9 6 -0.0093 0.5340 4.1786 10 9 -2.9864 -0.1234 5.7280 11 9 -0.8457 0.2147 6.4295 12 9 -2.3231 0.1560 3.5691 13 9 -1.8732 1.7649 5.1161 14 9 -1.2956 -1.3943 4.8825 15 6 0.3541 -0.1765 3.0502 16 6 1.9587 -0.6925 -1.1995 17 6 1.5539 0.0978 -2.4455 18 1 0.4779 0.2723 -2.4526 19 6 2.3184 1.4363 -2.5080 20 6 2.6510 1.6837 -3.9898 21 6 2.0776 0.4867 -4.7760 22 1 1.0860 0.7237 -5.1620 23 6 3.0027 0.1035 -5.9022 24 8 4.0250 0.7393 -6.0945 25 8 2.7288 -0.8424 -6.6210 26 6 1.9898 -0.6524 -3.7286 27 1 -0.3634 -1.0276 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 -0.3633 0.5139 -0.8900 30 1 1.5241 -1.6910 1.2453 31 1 3.0450 -0.7707 1.1557 32 1 3.3377 1.2728 2.4369 33 1 2.6865 2.5442 4.4428 34 1 0.5436 2.0704 5.5588 35 1 -0.3008 -0.9411 2.6593 36 1 3.0450 -0.7707 -1.1559 37 1 1.5241 -1.6909 -1.2455 38 1 1.6918 2.2423 -2.1263 39 1 3.2372 1.3690 -1.9252 40 1 2.1858 2.6100 -4.3273 41 1 3.7312 1.7367 -4.1263 42 1 2.9632 -1.1222 -3.5869 43 1 1.2426 -1.3900 -4.0214 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300018534632.mol2 44 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 00:58:18 Heat of formation + Delta-G solvation = 373.334392 kcal Electronic energy + Delta-G solvation = -32707.468138 eV Core-core repulsion = 27266.929491 eV Total energy + Delta-G solvation = -5440.538647 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 341.151 amu Computer time = 15.06 seconds Orbital eigenvalues (eV) -44.75701 -44.62696 -44.28790 -44.24436 -44.23000 -43.98267 -41.91503 -39.53581 -37.29049 -35.14287 -33.77469 -33.30302 -31.90214 -30.90509 -29.79945 -28.31625 -26.27931 -25.36587 -24.22466 -22.36999 -21.47826 -20.93718 -19.60587 -19.51401 -19.00644 -18.35775 -18.11502 -17.28089 -17.05560 -16.34077 -16.06245 -15.95547 -15.85276 -15.52612 -15.26193 -15.23874 -15.17882 -15.12880 -14.93299 -14.88284 -14.66362 -14.63677 -14.52839 -14.32995 -14.24132 -14.18559 -14.16128 -14.00458 -13.99032 -13.77667 -13.70517 -13.61700 -12.71079 -12.66491 -12.57602 -12.44717 -12.37214 -12.03107 -11.87150 -11.81182 -11.44801 -11.34435 -11.11227 -8.61818 -8.52362 -8.08582 -5.60696 -5.06155 -4.05227 -2.06221 -1.81849 -0.65206 0.58739 0.90688 1.29009 1.37249 1.65635 1.77268 1.87173 2.05962 2.25028 2.31554 2.40390 2.52140 2.56372 2.60586 2.70046 2.88795 2.95813 3.00840 3.09514 3.21857 3.38813 3.41082 3.48916 3.52433 3.70123 3.72132 4.17218 4.22866 4.33331 4.58046 4.69411 4.96746 5.11863 5.21223 5.29347 5.71983 5.88534 6.02265 9.57424 9.90799 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.063 4.063 2 N -0.387 5.387 3 H 0.426 0.574 4 C 0.043 3.957 5 C -0.112 4.112 6 C -0.072 4.072 7 C -0.060 4.060 8 C -0.075 4.075 9 C 0.319 3.681 10 F -0.055 7.055 11 F -0.118 7.118 12 F -0.124 7.124 13 F -0.180 7.180 14 F -0.218 7.218 15 C -0.087 4.087 16 C -0.003 4.003 17 C -0.125 4.125 18 H 0.095 0.905 19 C -0.133 4.133 20 C -0.110 4.110 21 C -0.159 4.159 22 H 0.069 0.931 23 C 0.493 3.507 24 O -0.689 6.689 25 O -0.694 6.694 26 C -0.084 4.084 27 H 0.128 0.872 28 H 0.116 0.884 29 H 0.135 0.865 30 H 0.150 0.850 31 H 0.157 0.843 32 H 0.173 0.827 33 H 0.186 0.814 34 H 0.187 0.813 35 H 0.184 0.816 36 H 0.136 0.864 37 H 0.134 0.866 38 H 0.062 0.938 39 H 0.064 0.936 40 H 0.058 0.942 41 H 0.089 0.911 42 H 0.072 0.928 43 H 0.075 0.925 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.443 2.613 25.751 25.887 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 -0.204 4.204 2 N 0.036 4.964 3 H 0.262 0.738 4 C -0.078 4.078 5 C -0.113 4.113 6 C -0.090 4.090 7 C -0.078 4.078 8 C -0.092 4.092 9 C 0.309 3.691 10 F -0.055 7.055 11 F -0.116 7.116 12 F -0.122 7.122 13 F -0.176 7.176 14 F -0.214 7.214 15 C -0.105 4.105 16 C -0.123 4.123 17 C -0.144 4.144 18 H 0.113 0.887 19 C -0.170 4.170 20 C -0.147 4.147 21 C -0.180 4.180 22 H 0.088 0.912 23 C 0.328 3.672 24 O -0.605 6.605 25 O -0.610 6.610 26 C -0.123 4.123 27 H 0.146 0.854 28 H 0.134 0.866 29 H 0.153 0.847 30 H 0.168 0.832 31 H 0.174 0.826 32 H 0.190 0.810 33 H 0.203 0.797 34 H 0.204 0.796 35 H 0.201 0.799 36 H 0.154 0.846 37 H 0.152 0.848 38 H 0.081 0.919 39 H 0.082 0.918 40 H 0.077 0.923 41 H 0.107 0.893 42 H 0.091 0.909 43 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges -0.289 2.224 25.432 25.530 hybrid contribution -1.430 0.151 1.016 1.761 sum -1.719 2.375 26.448 26.610 Atomic orbital electron populations 1.24321 0.76271 1.10065 1.09783 1.45552 1.16517 1.19287 1.15020 0.73836 1.22716 1.06430 0.98828 0.79815 1.19448 0.92717 1.00411 0.98751 1.21851 1.00031 0.91814 0.95323 1.21602 0.91901 1.00153 0.94102 1.22115 0.89724 0.95023 1.02387 1.26627 0.57095 0.98072 0.87292 1.99981 1.24468 1.97857 1.83168 1.99927 1.72562 1.81566 1.57585 1.99924 1.96734 1.85576 1.29974 1.99945 1.96675 1.80365 1.40611 1.99942 1.67948 1.66508 1.86997 1.21600 0.96035 1.01033 0.91836 1.24378 1.05294 1.00114 0.82533 1.22811 1.01651 0.96855 0.93043 0.88707 1.22487 0.98692 0.94547 1.01314 1.21992 1.04118 0.98397 0.90234 1.23184 1.02397 0.93337 0.99109 0.91224 1.18079 0.83863 0.82775 0.82500 1.90648 1.31672 1.61131 1.77050 1.90688 1.80505 1.36741 1.53053 1.22241 1.01691 0.97920 0.90421 0.85375 0.86556 0.84686 0.83240 0.82571 0.80966 0.79687 0.79626 0.79932 0.84617 0.84804 0.91917 0.91761 0.92334 0.89277 0.90915 0.90640 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 258. 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 -0.06 1.24 8.41 60.07 0.51 1.74 16 2 N -0.39 8.11 0.47 -244.37 -0.12 8.00 16 3 H 0.43 -9.51 7.53 -39.29 -0.30 -9.80 16 4 C 0.04 -0.94 4.81 -4.98 -0.02 -0.96 16 5 C -0.11 2.11 4.72 -104.62 -0.49 1.62 16 6 C -0.07 1.35 9.70 -39.59 -0.38 0.97 16 7 C -0.06 0.98 10.05 -39.59 -0.40 0.58 16 8 C -0.07 0.92 8.62 -39.58 -0.34 0.58 16 9 C 0.32 -3.16 4.82 -39.59 -0.19 -3.35 16 10 F -0.05 -0.19 16.66 2.25 0.04 -0.16 16 11 F -0.12 0.05 15.32 2.25 0.03 0.09 16 12 F -0.12 0.30 15.30 2.25 0.03 0.33 16 13 F -0.18 0.13 15.31 2.25 0.03 0.17 16 14 F -0.22 0.13 15.32 2.25 0.03 0.17 16 15 C -0.09 1.26 6.41 -39.58 -0.25 1.01 16 16 C 0.00 0.05 4.03 -3.82 -0.02 0.04 16 17 C -0.12 1.15 2.75 -88.96 -0.24 0.91 16 18 H 0.09 -1.04 6.22 -51.93 -0.32 -1.36 16 19 C -0.13 0.90 5.55 -25.61 -0.14 0.75 16 20 C -0.11 -0.37 6.17 -25.61 -0.16 -0.53 16 21 C -0.16 -1.26 3.32 -90.06 -0.30 -1.56 16 22 H 0.07 0.55 8.14 -51.92 -0.42 0.13 16 23 C 0.49 9.26 7.38 36.00 0.27 9.53 16 24 O -0.69 -15.42 16.33 -20.22 -0.33 -15.75 16 25 O -0.69 -16.20 17.96 -20.23 -0.36 -16.56 16 26 C -0.08 -0.03 5.74 -24.68 -0.14 -0.17 16 27 H 0.13 -2.61 8.08 -51.93 -0.42 -3.03 16 28 H 0.12 -2.30 5.94 -51.93 -0.31 -2.61 16 29 H 0.13 -2.51 6.19 -51.93 -0.32 -2.83 16 30 H 0.15 -3.38 8.03 -51.93 -0.42 -3.79 16 31 H 0.16 -3.70 7.97 -51.93 -0.41 -4.11 16 32 H 0.17 -3.73 8.06 -52.48 -0.42 -4.15 16 33 H 0.19 -3.36 8.06 -52.49 -0.42 -3.78 16 34 H 0.19 -2.16 7.40 -52.49 -0.39 -2.55 16 35 H 0.18 -2.78 7.30 -52.49 -0.38 -3.16 16 36 H 0.14 -2.33 7.89 -51.93 -0.41 -2.74 16 37 H 0.13 -2.36 8.09 -51.93 -0.42 -2.78 16 38 H 0.06 -0.58 8.14 -51.93 -0.42 -1.01 16 39 H 0.06 -0.60 7.74 -51.93 -0.40 -1.00 16 40 H 0.06 0.22 8.14 -51.93 -0.42 -0.20 16 41 H 0.09 0.65 6.87 -51.93 -0.36 0.30 16 42 H 0.07 0.11 7.97 -51.93 -0.41 -0.31 16 43 H 0.07 0.06 8.14 -51.93 -0.42 -0.36 16 LS Contribution 357.06 15.07 5.38 5.38 Total: 0.00 -50.94 357.06 -5.38 -56.32 By element: Atomic # 1 Polarization: -41.33 SS G_CDS: -7.81 Total: -49.14 kcal Atomic # 6 Polarization: 13.48 SS G_CDS: -2.31 Total: 11.17 kcal Atomic # 7 Polarization: 8.11 SS G_CDS: -0.12 Total: 8.00 kcal Atomic # 8 Polarization: -31.62 SS G_CDS: -0.69 Total: -32.32 kcal Atomic # 9 Polarization: 0.42 SS G_CDS: 0.18 Total: 0.60 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -50.94 -5.38 -56.32 kcal The number of atoms in the molecule is 43 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. REAL300018534632.mol2 44 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 429.652 kcal (2) G-P(sol) polarization free energy of solvation -50.939 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 378.713 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.378 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.318 kcal (6) G-S(sol) free energy of system = (1) + (5) 373.334 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.06 seconds