Wall clock time and date at job start Mon Jan 13 2020 17:33:13 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 O 2 2 C 1.21928 * 1 3 3 O 1.21924 * 119.99860 * 2 1 4 4 C 1.50695 * 119.99621 * 179.72587 * 2 1 3 5 5 C 1.52996 * 109.47625 * 353.50910 * 4 2 1 6 6 C 1.52998 * 110.01509 * 299.11376 * 5 4 2 7 7 C 1.50702 * 109.47175 * 297.46331 * 6 5 4 8 8 O 1.21294 * 119.99768 * 354.15913 * 7 6 5 9 9 N 1.34774 * 120.00265 * 174.15790 * 7 6 5 10 10 C 1.39930 * 119.99735 * 186.63331 * 9 7 6 11 11 C 1.38850 * 120.07293 * 33.13524 * 10 9 7 12 12 C 1.38126 * 119.92888 * 180.02562 * 11 10 9 13 13 C 1.38265 * 120.07529 * 0.02562 * 12 11 10 14 14 C 1.38305 * 120.13578 * 0.02562 * 13 12 11 15 Xx 1.81001 * 119.96512 * 179.97438 * 14 13 12 16 15 F 9.04212 * 131.81292 * 83.71794 * 6 1 2 17 16 F 1.61007 * 89.99712 * 314.99944 * 15 14 13 18 17 F 1.60996 * 90.00113 * 134.99649 * 15 14 13 19 18 F 1.61002 * 89.99883 * 44.99643 * 15 14 13 20 19 F 1.60995 * 89.99875 * 224.99664 * 15 14 13 21 20 C 1.38095 * 120.07154 * 359.67252 * 14 13 12 22 21 C 1.54264 * 110.03281 * 60.55232 * 5 4 2 23 22 C 1.54888 * 104.19708 * 95.67564 * 22 5 4 24 23 C 1.54892 * 102.74697 * 37.94547 * 23 22 5 25 24 C 1.53874 * 110.03259 * 177.72130 * 5 4 2 26 25 H 1.09008 * 109.47280 * 113.50933 * 4 2 1 27 26 H 1.09000 * 109.47158 * 233.50253 * 4 2 1 28 27 H 1.08998 * 109.47551 * 57.46412 * 6 5 4 29 28 H 1.09006 * 109.47026 * 177.47028 * 6 5 4 30 29 H 0.96998 * 120.00005 * 6.63960 * 9 7 6 31 30 H 1.08000 * 120.03001 * 359.97340 * 11 10 9 32 31 H 1.07998 * 119.96783 * 179.97438 * 12 11 10 33 32 H 1.07995 * 119.93499 * 179.97438 * 13 12 11 34 33 H 1.08005 * 120.03245 * 180.02562 * 21 14 13 35 34 H 1.09002 * 110.48770 * 214.35707 * 22 5 4 36 35 H 1.09005 * 110.48500 * 337.00196 * 22 5 4 37 36 H 1.09002 * 110.75809 * 156.25626 * 23 22 5 38 37 H 1.09000 * 110.75648 * 279.62618 * 23 22 5 39 38 H 1.09000 * 110.48579 * 80.73720 * 24 23 22 40 39 H 1.09007 * 110.48503 * 203.37833 * 24 23 22 41 40 H 1.08989 * 110.03610 * 359.97438 * 25 5 4 42 41 H 1.09004 * 110.03119 * 121.43486 * 25 5 4 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0062 5 6 0.9865 -2.4626 0.1748 6 6 0.2416 -2.3264 1.5043 7 6 1.2255 -2.4124 2.6425 8 8 2.3891 -2.6727 2.4200 9 7 0.8125 -2.2000 3.9078 10 6 1.7466 -2.1421 4.9481 11 6 3.0141 -1.6244 4.7171 12 6 3.9339 -1.5691 5.7461 13 6 3.5939 -2.0291 7.0049 14 6 2.3326 -2.5463 7.2379 15 9 1.4999 -3.6785 10.3557 16 9 3.3059 -3.9129 8.9852 17 9 0.4795 -2.3828 8.7895 18 9 2.5574 -1.8362 9.5429 19 9 1.2280 -4.4595 8.2317 20 6 1.4063 -2.5986 6.2150 21 6 -0.0180 -2.4758 -0.9959 22 6 0.5827 -3.4903 -2.0004 23 6 1.1613 -4.5877 -1.0729 24 6 1.7364 -3.8053 0.1259 25 1 2.5094 -1.4194 -0.9356 26 1 2.6837 -1.3102 0.8324 27 1 -0.2694 -1.3642 1.5376 28 1 -0.4898 -3.1296 1.5949 29 1 -0.1321 -2.0874 4.0972 30 1 3.2806 -1.2661 3.7338 31 1 4.9201 -1.1669 5.5671 32 1 4.3150 -1.9852 7.8076 33 1 0.4214 -3.0023 6.3977 34 1 -0.9973 -2.8112 -0.6546 35 1 -0.0888 -1.4869 -1.4489 36 1 -0.1937 -3.9004 -2.6462 37 1 1.3733 -3.0273 -2.5909 38 1 0.3724 -5.2642 -0.7441 39 1 1.9511 -5.1401 -1.5822 40 1 2.8027 -3.6324 -0.0184 41 1 1.5688 -4.3604 1.0489 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 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 REAL300000674681.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 17:33:13 Heat of formation + Delta-G solvation = 225.464321 kcal Electronic energy + Delta-G solvation = -34853.027472 eV Core-core repulsion = 29128.361723 eV Total energy + Delta-G solvation = -5724.665749 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 354.127 amu Computer time = 55.49 seconds Orbital eigenvalues (eV) -43.05541 -42.89504 -42.85880 -42.75203 -42.41372 -41.33752 -39.78993 -38.16978 -36.44852 -35.30131 -32.46864 -31.84903 -31.70764 -30.47245 -28.18422 -27.61177 -24.84458 -23.59476 -23.15454 -20.73667 -20.31100 -18.88717 -18.12846 -17.40267 -17.04365 -16.91869 -16.15268 -15.38662 -15.00554 -14.94131 -14.63440 -14.36292 -14.17612 -14.00672 -13.75927 -13.58294 -13.46077 -13.41889 -13.14053 -13.08011 -12.90928 -12.84375 -12.81131 -12.77507 -12.59933 -12.55892 -12.50277 -12.42441 -12.27648 -12.25859 -11.53395 -11.26774 -11.07088 -10.99567 -10.74046 -10.64069 -10.43549 -10.36998 -10.19538 -10.12634 -10.05959 -10.04101 -9.79513 -9.49860 -9.00285 -7.63634 -7.52538 -7.02005 -3.97472 -3.47335 -2.43385 0.04546 0.13280 2.27244 2.50501 2.76752 3.51634 3.83768 3.97273 4.22801 4.27894 4.68965 4.82197 5.04386 5.07812 5.16807 5.20100 5.31915 5.37642 5.45915 5.52235 5.56868 5.73966 5.91684 5.96982 5.99137 6.07872 6.11634 6.20921 6.33698 6.37868 6.50125 6.52976 6.73213 6.81869 6.89220 6.94346 7.09517 7.11167 7.29197 7.87956 10.49960 10.88254 Molecular weight = 354.13amu Principal moments of inertia in cm(-1) A = 0.017518 B = 0.002744 C = 0.002619 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1597.934114 B =10203.102737 C =10689.896472 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.692 6.692 2 C 0.489 3.511 3 O -0.706 6.706 4 C -0.180 4.180 5 C -0.017 4.017 6 C -0.132 4.132 7 C 0.523 3.477 8 O -0.499 6.499 9 N -0.673 5.673 10 C 0.225 3.775 11 C -0.107 4.107 12 C -0.036 4.036 13 C -0.133 4.133 14 C 0.390 3.610 15 F -0.149 7.149 16 F -0.162 7.162 17 F -0.171 7.171 18 F -0.168 7.168 19 F -0.163 7.163 20 C -0.159 4.159 21 C -0.104 4.104 22 C -0.129 4.129 23 C -0.127 4.127 24 C -0.107 4.107 25 H 0.057 0.943 26 H 0.069 0.931 27 H 0.134 0.866 28 H 0.089 0.911 29 H 0.422 0.578 30 H 0.179 0.821 31 H 0.184 0.816 32 H 0.178 0.822 33 H 0.181 0.819 34 H 0.055 0.945 35 H 0.093 0.907 36 H 0.057 0.943 37 H 0.061 0.939 38 H 0.057 0.943 39 H 0.055 0.945 40 H 0.064 0.936 41 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.985 -8.667 7.026 11.550 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 -0.610 6.610 2 C 0.326 3.674 3 O -0.622 6.622 4 C -0.219 4.219 5 C -0.017 4.017 6 C -0.171 4.171 7 C 0.314 3.686 8 O -0.372 6.372 9 N -0.319 5.319 10 C 0.127 3.873 11 C -0.126 4.126 12 C -0.054 4.054 13 C -0.151 4.151 14 C 0.383 3.617 15 F -0.149 7.149 16 F -0.160 7.160 17 F -0.169 7.169 18 F -0.167 7.167 19 F -0.161 7.161 20 C -0.180 4.180 21 C -0.141 4.141 22 C -0.167 4.167 23 C -0.164 4.164 24 C -0.144 4.144 25 H 0.075 0.925 26 H 0.087 0.913 27 H 0.152 0.848 28 H 0.107 0.893 29 H 0.260 0.740 30 H 0.196 0.804 31 H 0.201 0.799 32 H 0.195 0.805 33 H 0.198 0.802 34 H 0.073 0.927 35 H 0.111 0.889 36 H 0.076 0.924 37 H 0.080 0.920 38 H 0.076 0.924 39 H 0.074 0.926 40 H 0.082 0.918 41 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 3.574 -8.487 6.687 11.380 hybrid contribution -0.708 -0.829 1.591 1.929 sum 2.866 -9.316 8.278 12.787 Atomic orbital electron populations 1.90522 1.17821 1.90346 1.62294 1.18339 0.86463 0.86463 0.76135 1.90635 1.74249 1.35024 1.62293 1.22834 0.99178 0.98552 1.01353 1.20549 0.94817 0.94282 0.92089 1.22163 0.97082 1.06756 0.91090 1.21743 0.90871 0.73577 0.82426 1.90684 1.19078 1.44365 1.83052 1.44108 1.10458 1.71815 1.05495 1.17325 0.91461 0.93997 0.84495 1.21987 0.91751 0.96366 1.02536 1.21309 1.01136 0.96831 0.86165 1.21783 0.94330 0.99804 0.99229 1.26380 0.91422 1.00172 0.43725 2.00000 1.27504 1.94634 1.92719 1.99921 1.18925 1.98815 1.98386 1.99920 1.33649 1.99325 1.84049 1.99918 1.46214 1.75688 1.94840 1.99920 1.56321 1.84698 1.75197 1.21265 1.04426 1.05055 0.87234 1.22473 0.96524 1.00541 0.94601 1.22566 0.99721 0.96655 0.97712 1.22409 0.99477 0.97549 0.96994 1.22291 1.00063 0.95227 0.96851 0.92460 0.91259 0.84805 0.89302 0.74007 0.80428 0.79890 0.80505 0.80218 0.92674 0.88853 0.92431 0.91996 0.92449 0.92641 0.91767 0.92826 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 960. 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 -0.69 -20.45 12.90 -20.23 -0.26 -20.71 16 2 C 0.49 14.19 7.17 36.00 0.26 14.44 16 3 O -0.71 -23.73 18.00 -20.23 -0.36 -24.10 16 4 C -0.18 -4.06 4.35 -27.89 -0.12 -4.18 16 5 C -0.02 -0.30 0.33 -153.40 -0.05 -0.35 16 6 C -0.13 -2.06 4.28 -27.88 -0.12 -2.18 16 7 C 0.52 7.32 6.64 -10.99 -0.07 7.25 16 8 O -0.50 -7.84 10.20 5.54 0.06 -7.79 16 9 N -0.67 -6.89 5.34 -9.86 -0.05 -6.95 16 10 C 0.23 2.14 6.28 -83.69 -0.53 1.62 16 11 C -0.11 -0.97 8.66 -39.40 -0.34 -1.31 16 12 C -0.04 -0.22 10.04 -39.61 -0.40 -0.62 16 13 C -0.13 -1.01 8.62 -39.55 -0.34 -1.35 16 14 C 0.39 4.12 4.82 -39.61 -0.19 3.93 16 15 F -0.15 -2.90 16.66 2.25 0.04 -2.87 16 16 F -0.16 -2.57 15.32 2.25 0.03 -2.54 16 17 F -0.17 -2.80 15.29 2.25 0.03 -2.76 16 18 F -0.17 -2.69 15.30 2.25 0.03 -2.65 16 19 F -0.16 -2.67 15.33 2.25 0.03 -2.63 16 20 C -0.16 -1.46 8.53 -39.39 -0.34 -1.80 16 21 C -0.10 -1.88 5.12 -25.07 -0.13 -2.01 16 22 C -0.13 -1.94 6.91 -24.74 -0.17 -2.11 16 23 C -0.13 -1.73 6.83 -25.07 -0.17 -1.90 16 24 C -0.11 -1.65 4.63 -25.61 -0.12 -1.77 16 25 H 0.06 1.29 8.14 -51.92 -0.42 0.87 16 26 H 0.07 1.55 5.98 -51.93 -0.31 1.23 16 27 H 0.13 2.50 5.82 -51.93 -0.30 2.20 16 28 H 0.09 1.09 8.10 -51.93 -0.42 0.67 16 29 H 0.42 3.12 8.82 -40.82 -0.36 2.76 16 30 H 0.18 1.96 6.45 -52.49 -0.34 1.63 16 31 H 0.18 0.49 8.06 -52.49 -0.42 0.07 16 32 H 0.18 1.12 7.39 -52.49 -0.39 0.73 16 33 H 0.18 1.48 7.39 -52.48 -0.39 1.09 16 34 H 0.05 0.91 7.82 -51.93 -0.41 0.50 16 35 H 0.09 2.08 5.86 -51.93 -0.30 1.77 16 36 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 37 H 0.06 0.96 8.14 -51.93 -0.42 0.54 16 38 H 0.06 0.71 8.14 -51.93 -0.42 0.28 16 39 H 0.05 0.69 8.14 -51.93 -0.42 0.27 16 40 H 0.06 1.06 7.67 -51.94 -0.40 0.66 16 41 H 0.05 0.78 6.71 -51.93 -0.35 0.44 16 LS Contribution 344.32 15.07 5.19 5.19 Total: -1.00 -39.51 344.32 -4.59 -44.09 By element: Atomic # 1 Polarization: 22.55 SS G_CDS: -6.50 Total: 16.05 kcal Atomic # 6 Polarization: 10.49 SS G_CDS: -2.83 Total: 7.67 kcal Atomic # 7 Polarization: -6.89 SS G_CDS: -0.05 Total: -6.95 kcal Atomic # 8 Polarization: -52.02 SS G_CDS: -0.57 Total: -52.59 kcal Atomic # 9 Polarization: -13.63 SS G_CDS: 0.18 Total: -13.45 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -39.51 -4.59 -44.09 kcal The number of atoms in the molecule is 41 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. REAL300000674681.mol2 42 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 269.557 kcal (2) G-P(sol) polarization free energy of solvation -39.507 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 230.050 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.586 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.093 kcal (6) G-S(sol) free energy of system = (1) + (5) 225.464 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 55.49 seconds