Wall clock time and date at job start Tue Jan 14 2020 13:30:12 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 C 2 2 C 1.52998 * 1 3 3 C 1.53200 * 109.49521 * 2 1 4 4 N 1.46922 * 108.77576 * 65.31411 * 3 2 1 5 5 C 1.34775 * 120.63193 * 233.58389 * 4 3 2 6 6 O 1.21585 * 119.99884 * 355.32432 * 5 4 3 7 7 N 1.34772 * 120.00134 * 175.31737 * 5 4 3 8 8 C 1.39942 * 120.00384 * 187.12610 * 7 5 4 9 9 C 1.38844 * 120.06815 * 33.56557 * 8 7 5 10 10 C 1.38134 * 119.93438 * 179.97438 * 9 8 7 11 11 C 1.38260 * 120.06442 * 0.02562 * 10 9 8 12 12 C 1.38300 * 120.14293 * 0.02562 * 11 10 9 13 Xx 1.81000 * 119.96600 * 179.97438 * 12 11 10 14 13 F 8.90946 * 129.99184 * 182.12946 * 4 1 2 15 14 F 1.60995 * 90.00364 * 315.00291 * 13 12 11 16 15 F 1.61006 * 90.00092 * 135.00134 * 13 12 11 17 16 F 1.61005 * 89.99865 * 45.00526 * 13 12 11 18 17 F 1.60998 * 90.00249 * 225.00103 * 13 12 11 19 18 C 1.38089 * 120.07058 * 359.70309 * 12 11 10 20 19 C 1.46928 * 118.73960 * 53.61221 * 4 3 2 21 20 C 1.53192 * 108.77400 * 306.39106 * 20 4 3 22 21 C 1.53034 * 109.49964 * 119.83461 * 2 1 3 23 22 C 1.50698 * 109.45977 * 61.43918 * 22 2 1 24 23 O 1.21931 * 119.99991 * 239.93312 * 23 22 2 25 24 O 1.21921 * 120.00150 * 59.92946 * 23 22 2 26 25 H 1.08997 * 109.47556 * 300.16400 * 1 2 3 27 26 H 1.08996 * 109.46880 * 60.16358 * 1 2 3 28 27 H 1.09000 * 109.46976 * 180.16248 * 1 2 3 29 28 H 1.08999 * 109.50293 * 239.90606 * 2 1 3 30 29 H 1.08997 * 109.58808 * 185.10506 * 3 2 1 31 30 H 1.08997 * 109.58722 * 305.52466 * 3 2 1 32 31 H 0.97001 * 120.00080 * 7.12865 * 7 5 4 33 32 H 1.07999 * 120.03716 * 359.95036 * 9 8 7 34 33 H 1.07999 * 119.96916 * 180.02562 * 10 9 8 35 34 H 1.08009 * 119.92755 * 179.97438 * 11 10 9 36 35 H 1.07999 * 120.03539 * 179.97438 * 19 12 11 37 36 H 1.09004 * 109.58386 * 66.17491 * 20 4 3 38 37 H 1.08995 * 109.58715 * 186.60219 * 20 4 3 39 38 H 1.08999 * 109.50198 * 174.58273 * 21 20 4 40 39 H 1.08999 * 109.49701 * 294.68314 * 21 20 4 41 40 H 1.09000 * 109.46255 * 181.39378 * 22 2 1 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 2.0413 1.4442 0.0000 4 7 1.6514 2.0838 1.2639 5 6 0.9747 3.2493 1.2636 6 8 0.7552 3.8245 0.2151 7 7 0.5411 3.7772 2.4253 8 6 -0.2874 4.9050 2.4156 9 6 -1.2046 5.0855 1.3889 10 6 -2.0214 6.1995 1.3823 11 6 -1.9258 7.1344 2.3963 12 6 -1.0125 6.9581 3.4198 13 9 -0.7835 9.2768 5.9233 14 9 -0.9327 9.3680 3.6528 15 9 -0.8493 7.0029 5.8364 16 9 -2.4969 8.2281 4.8522 17 9 0.7148 8.1427 4.6369 18 6 -0.1971 5.8438 3.4351 19 6 2.0139 1.4291 2.5283 20 6 1.5030 -0.0148 2.5000 21 6 2.0408 -0.7177 1.2514 22 6 1.5680 -2.1485 1.2377 23 8 0.8661 -2.5673 2.1425 24 8 1.8874 -2.8874 0.3220 25 1 -0.3634 0.5163 0.8885 26 1 -0.3633 0.5113 -0.8914 27 1 -0.3633 -1.0277 0.0029 28 1 1.8939 -0.5152 -0.8890 29 1 3.1274 1.4473 -0.0914 30 1 1.6007 1.9878 -0.8358 31 1 0.8033 3.3754 3.2684 32 1 -1.2792 4.3559 0.5961 33 1 -2.7353 6.3402 0.5842 34 1 -2.5653 8.0049 2.3887 35 1 0.5162 5.7068 4.2344 36 1 3.0979 1.4310 2.6431 37 1 1.5553 1.9627 3.3607 38 1 1.8481 -0.5404 3.3903 39 1 0.4133 -0.0148 2.4764 40 1 3.1305 -0.6957 1.2633 RHF calculation, no. of doubly occupied orbitals= 68 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300013493705.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:30:12 Heat of formation + Delta-G solvation = 252.737858 kcal Electronic energy + Delta-G solvation = -34750.863539 eV Core-core repulsion = 28961.954549 eV Total energy + Delta-G solvation = -5788.908991 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 43.57 seconds Orbital eigenvalues (eV) -43.13323 -43.01104 -42.89984 -42.83733 -42.55840 -41.63637 -40.08380 -38.44425 -36.44242 -35.61689 -33.26412 -32.41623 -32.01262 -31.19038 -30.42815 -26.75112 -25.84238 -23.76671 -23.44692 -22.60912 -20.83697 -19.42295 -19.02165 -17.92350 -17.27052 -17.14674 -16.47385 -15.85569 -15.49143 -14.99431 -14.68892 -14.61208 -14.32418 -14.10972 -14.02683 -13.92809 -13.90274 -13.65185 -13.50830 -13.27184 -13.17133 -13.04856 -12.97132 -12.90402 -12.70656 -12.57746 -12.56517 -12.52696 -12.44264 -12.35087 -12.03519 -11.72215 -11.43070 -11.30323 -11.18294 -11.13302 -10.75269 -10.67044 -10.60869 -10.31071 -10.12612 -9.86301 -9.81631 -9.28071 -8.71992 -7.69957 -7.58980 -7.07489 -4.06985 -3.57539 -2.58350 -0.10859 -0.01189 1.92621 2.31050 2.80500 3.23679 3.37821 3.66272 3.82751 4.12053 4.15698 4.58709 4.76247 4.91488 5.01274 5.15370 5.16960 5.20743 5.24385 5.36404 5.42268 5.45080 5.60256 5.79752 5.83801 5.88511 6.00991 6.08604 6.15962 6.26806 6.38104 6.41777 6.71795 6.75817 6.87615 6.93279 7.03410 7.37824 7.99918 10.49506 10.86942 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.020949 B = 0.002483 C = 0.002392 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1336.232610 B =11274.271963 C =11704.660154 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.136 4.136 2 C -0.085 4.085 3 C 0.132 3.868 4 N -0.603 5.603 5 C 0.709 3.291 6 O -0.571 6.571 7 N -0.681 5.681 8 C 0.241 3.759 9 C -0.105 4.105 10 C -0.038 4.038 11 C -0.133 4.133 12 C 0.399 3.601 13 F -0.140 7.140 14 F -0.166 7.166 15 F -0.172 7.172 16 F -0.171 7.171 17 F -0.167 7.167 18 C -0.161 4.161 19 C 0.103 3.897 20 C -0.108 4.108 21 C -0.152 4.152 22 C 0.500 3.500 23 O -0.697 6.697 24 O -0.700 6.700 25 H 0.048 0.952 26 H 0.043 0.957 27 H 0.062 0.938 28 H 0.088 0.912 29 H 0.069 0.931 30 H 0.093 0.907 31 H 0.418 0.582 32 H 0.177 0.823 33 H 0.185 0.815 34 H 0.183 0.817 35 H 0.185 0.815 36 H 0.075 0.925 37 H 0.068 0.932 38 H 0.076 0.924 39 H 0.071 0.929 40 H 0.064 0.936 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.873 19.299 -0.390 19.908 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 -0.193 4.193 2 C -0.105 4.105 3 C 0.010 3.990 4 N -0.338 5.338 5 C 0.411 3.589 6 O -0.448 6.448 7 N -0.331 5.331 8 C 0.142 3.858 9 C -0.125 4.125 10 C -0.057 4.057 11 C -0.151 4.151 12 C 0.392 3.608 13 F -0.140 7.140 14 F -0.165 7.165 15 F -0.171 7.171 16 F -0.169 7.169 17 F -0.165 7.165 18 C -0.181 4.181 19 C -0.020 4.020 20 C -0.146 4.146 21 C -0.173 4.173 22 C 0.335 3.665 23 O -0.613 6.613 24 O -0.616 6.616 25 H 0.067 0.933 26 H 0.063 0.937 27 H 0.081 0.919 28 H 0.106 0.894 29 H 0.087 0.913 30 H 0.111 0.889 31 H 0.259 0.741 32 H 0.194 0.806 33 H 0.202 0.798 34 H 0.200 0.800 35 H 0.202 0.798 36 H 0.093 0.907 37 H 0.086 0.914 38 H 0.095 0.905 39 H 0.090 0.910 40 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges -5.057 19.122 -1.218 19.817 hybrid contribution 0.603 1.064 1.816 2.190 sum -4.454 20.186 0.599 20.680 Atomic orbital electron populations 1.21734 0.95192 1.02319 1.00079 1.21266 0.96466 0.92905 0.99828 1.21835 0.99512 0.93604 0.84045 1.47408 1.56834 1.20262 1.09256 1.15675 0.78956 0.81440 0.82840 1.90940 1.62611 1.61552 1.29729 1.43013 1.51529 1.27924 1.10615 1.16874 0.90821 0.85529 0.92615 1.21935 0.91831 0.99672 0.99036 1.21293 0.99245 0.90376 0.94741 1.21903 0.98924 1.03928 0.90372 1.26209 1.00636 0.70940 0.63013 2.00000 1.59573 1.78207 1.76240 1.99922 1.85386 1.79662 1.51521 1.99920 1.83653 1.52900 1.80603 1.99920 1.39996 1.81426 1.95551 1.99921 1.42911 1.97185 1.76497 1.21291 1.03052 0.89891 1.03906 1.21994 1.00669 0.95571 0.83720 1.21672 1.01818 0.91249 0.99850 1.22321 0.99842 1.02276 0.92882 1.18050 0.79609 0.85145 0.83707 1.90624 1.47499 1.78600 1.44553 1.90634 1.67383 1.59852 1.43740 0.93302 0.93748 0.91914 0.89379 0.91300 0.88910 0.74115 0.80558 0.79846 0.80019 0.79811 0.90709 0.91410 0.90509 0.91006 0.91809 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 772. 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 -0.14 -2.44 8.47 37.16 0.31 -2.12 16 2 C -0.09 -1.54 2.65 -90.50 -0.24 -1.78 16 3 C 0.13 1.82 5.81 -3.71 -0.02 1.80 16 4 N -0.60 -7.38 2.41 -178.50 -0.43 -7.81 16 5 C 0.71 8.00 8.01 -86.92 -0.70 7.31 16 6 O -0.57 -7.58 13.56 5.29 0.07 -7.51 16 7 N -0.68 -5.41 5.25 -14.23 -0.07 -5.49 16 8 C 0.24 1.69 6.26 -83.69 -0.52 1.16 16 9 C -0.10 -0.62 8.65 -39.40 -0.34 -0.96 16 10 C -0.04 -0.13 10.04 -39.61 -0.40 -0.53 16 11 C -0.13 -0.72 8.62 -39.55 -0.34 -1.06 16 12 C 0.40 3.47 4.82 -39.61 -0.19 3.27 16 13 F -0.14 -2.58 16.66 2.25 0.04 -2.54 16 14 F -0.17 -2.43 15.31 2.25 0.03 -2.39 16 15 F -0.17 -2.58 15.30 2.25 0.03 -2.55 16 16 F -0.17 -2.47 15.31 2.25 0.03 -2.44 16 17 F -0.17 -2.53 15.32 2.25 0.03 -2.50 16 18 C -0.16 -1.16 8.53 -39.39 -0.34 -1.49 16 19 C 0.10 1.18 6.43 -3.71 -0.02 1.16 16 20 C -0.11 -1.85 4.31 -26.61 -0.11 -1.96 16 21 C -0.15 -3.23 2.34 -91.73 -0.21 -3.44 16 22 C 0.50 14.86 6.19 36.00 0.22 15.08 16 23 O -0.70 -22.77 16.88 -20.23 -0.34 -23.11 16 24 O -0.70 -23.50 17.81 -20.23 -0.36 -23.86 16 25 H 0.05 0.82 5.97 -51.93 -0.31 0.51 16 26 H 0.04 0.68 8.14 -51.93 -0.42 0.26 16 27 H 0.06 1.36 7.26 -51.93 -0.38 0.99 16 28 H 0.09 1.71 8.06 -51.93 -0.42 1.30 16 29 H 0.07 0.88 8.14 -51.93 -0.42 0.45 16 30 H 0.09 1.25 7.03 -51.93 -0.37 0.89 16 31 H 0.42 2.47 6.29 -40.82 -0.26 2.22 16 32 H 0.18 1.21 6.49 -52.49 -0.34 0.87 16 33 H 0.18 -0.03 8.06 -52.49 -0.42 -0.46 16 34 H 0.18 0.78 7.39 -52.48 -0.39 0.40 16 35 H 0.18 1.21 7.39 -52.49 -0.39 0.83 16 36 H 0.07 0.79 8.14 -51.93 -0.42 0.36 16 37 H 0.07 0.54 5.58 -51.93 -0.29 0.25 16 38 H 0.08 1.38 8.07 -51.93 -0.42 0.96 16 39 H 0.07 1.33 6.32 -51.93 -0.33 1.00 16 40 H 0.06 1.30 8.14 -51.93 -0.42 0.88 16 LS Contribution 341.42 15.07 5.15 5.15 Total: -1.00 -42.19 341.42 -4.71 -46.91 By element: Atomic # 1 Polarization: 17.69 SS G_CDS: -6.00 Total: 11.69 kcal Atomic # 6 Polarization: 19.35 SS G_CDS: -2.90 Total: 16.44 kcal Atomic # 7 Polarization: -12.79 SS G_CDS: -0.50 Total: -13.30 kcal Atomic # 8 Polarization: -53.84 SS G_CDS: -0.63 Total: -54.47 kcal Atomic # 9 Polarization: -12.59 SS G_CDS: 0.18 Total: -12.42 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -42.19 -4.71 -46.91 kcal The number of atoms in the molecule is 40 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. REAL300013493705.mol2 41 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 299.645 kcal (2) G-P(sol) polarization free energy of solvation -42.195 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 257.450 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.712 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.907 kcal (6) G-S(sol) free energy of system = (1) + (5) 252.738 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 43.57 seconds