Wall clock time and date at job start Mon Jan 13 2020 18:40:01 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 N 1.46503 * 1 3 3 C 1.46503 * 119.99582 * 2 1 4 4 C 1.50701 * 109.46766 * 90.00619 * 3 2 1 5 5 C 1.38215 * 119.99729 * 270.26610 * 4 3 2 6 6 C 1.38253 * 119.99901 * 180.02562 * 5 4 3 7 7 C 1.38211 * 120.00155 * 359.97438 * 6 5 4 8 8 C 1.38261 * 120.00051 * 359.97386 * 7 6 5 9 Xx 1.80996 * 120.00275 * 179.97438 * 8 7 6 10 9 F 7.25603 * 136.06118 * 81.64730 * 2 1 3 11 10 F 1.61001 * 89.99915 * 315.00667 * 9 8 7 12 11 F 1.61000 * 89.99949 * 135.00184 * 9 8 7 13 12 F 1.61010 * 89.99769 * 45.00322 * 9 8 7 14 13 F 1.60996 * 90.00094 * 225.00361 * 9 8 7 15 14 C 1.38211 * 119.99726 * 359.82022 * 8 7 6 16 15 C 1.34770 * 120.00127 * 180.02562 * 2 1 3 17 16 O 1.21592 * 119.99821 * 185.28409 * 16 2 1 18 17 C 1.47452 * 120.00344 * 5.27894 * 16 2 1 19 18 C 1.36537 * 125.67636 * 186.29588 * 18 16 2 20 19 C 1.40052 * 107.00651 * 179.97438 * 19 18 16 21 20 C 1.37734 * 106.73700 * 359.97438 * 20 19 18 22 21 C 1.46905 * 125.91587 * 180.02562 * 21 20 19 23 22 O 1.22379 * 120.00023 * 0.02562 * 22 21 20 24 23 O 1.22385 * 119.99820 * 179.97438 * 22 21 20 25 24 O 1.34432 * 125.67456 * 5.98895 * 18 16 2 26 25 H 1.08997 * 109.47730 * 95.24707 * 1 2 3 27 26 H 1.09010 * 109.46606 * 215.24551 * 1 2 3 28 27 H 1.09001 * 109.47572 * 335.24171 * 1 2 3 29 28 H 1.08995 * 109.46755 * 210.00182 * 3 2 1 30 29 H 1.09005 * 109.47195 * 330.00423 * 3 2 1 31 30 H 1.08006 * 119.99988 * 359.97438 * 5 4 3 32 31 H 1.08003 * 120.00233 * 179.97438 * 6 5 4 33 32 H 1.08002 * 120.00254 * 179.97438 * 7 6 5 34 33 H 1.07997 * 120.00486 * 179.97438 * 15 8 7 35 34 H 1.07997 * 126.49665 * 359.97438 * 19 18 16 36 35 H 1.07997 * 126.62990 * 179.97438 * 20 19 18 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 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4487 1.7037 1.4209 5 6 1.5246 2.4970 2.0743 6 6 1.7553 2.8964 3.3777 7 6 2.9097 2.5021 4.0273 8 6 3.8336 1.7076 3.3740 9 9 6.6900 0.7314 4.9815 10 9 5.5483 2.6914 4.7739 11 9 5.1430 -0.3080 3.6750 12 9 4.4843 0.8278 5.5351 13 9 6.2070 1.5555 2.9138 14 6 3.6010 1.3048 2.0725 15 6 2.1389 -1.1671 -0.0005 16 8 3.3509 -1.1693 0.0965 17 6 1.4064 -2.4414 -0.1186 18 6 1.9540 -3.6875 -0.0107 19 6 0.9135 -4.6086 -0.1857 20 6 -0.2340 -3.8759 -0.3941 21 6 -1.5769 -4.4249 -0.6250 22 8 -1.7478 -5.6366 -0.6435 23 8 -2.5249 -3.6705 -0.7980 24 8 0.0874 -2.5695 -0.3445 25 1 -0.3634 -0.0940 -1.0233 26 1 -0.3633 -0.8394 0.5931 27 1 -0.3634 0.9332 0.4304 28 1 3.1498 1.1385 -0.5138 29 1 1.6083 2.0285 -0.5138 30 1 0.6226 2.8055 1.5666 31 1 1.0334 3.5167 3.8882 32 1 3.0901 2.8144 5.0453 33 1 4.3227 0.6846 1.5619 34 1 2.9924 -3.9190 0.1744 35 1 0.9953 -5.6852 -0.1619 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=-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 REAL300005947738.mol2 36 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 18:40:01 Heat of formation + Delta-G solvation = 262.706487 kcal Electronic energy + Delta-G solvation = -33526.554071 eV Core-core repulsion = 27694.981647 eV Total energy + Delta-G solvation = -5831.572424 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 352.079 amu Computer time = 13.29 seconds Orbital eigenvalues (eV) -43.39865 -43.34583 -42.67367 -42.46152 -42.39087 -42.00187 -40.82808 -39.36660 -37.12498 -36.07965 -33.07266 -32.90713 -32.10366 -31.87613 -29.55495 -27.86075 -26.41710 -23.70349 -23.24895 -22.14705 -21.12231 -19.67501 -19.00340 -17.79822 -17.45538 -16.57078 -16.38902 -16.36666 -15.63524 -15.40082 -14.98883 -14.47052 -14.21712 -14.14732 -13.96705 -13.90656 -13.75328 -13.61106 -13.28044 -13.17059 -13.11647 -13.02214 -13.00722 -12.88581 -12.86845 -12.64733 -12.57741 -12.41418 -12.38470 -12.27277 -12.18127 -12.15671 -11.96228 -11.77165 -11.26645 -10.95081 -10.49427 -10.20130 -10.00228 -9.89891 -9.47918 -9.08277 -8.16706 -8.00991 -7.98174 -7.92922 -4.01050 -3.68672 -2.34375 -0.10903 0.02642 1.34929 2.27321 2.71284 2.78529 3.27199 3.39208 3.42070 3.57642 3.85975 4.00094 4.04665 4.34473 4.58935 4.81886 4.88030 4.93452 5.04580 5.12362 5.17875 5.34282 5.44033 5.50568 5.52205 5.55364 5.65668 5.82729 6.10859 6.18300 6.39375 6.59178 6.87520 7.02802 7.50060 7.95607 9.89060 10.36881 Molecular weight = 352.08amu Principal moments of inertia in cm(-1) A = 0.015103 B = 0.003083 C = 0.002851 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1853.437299 B = 9079.895811 C = 9818.446720 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.075 3.925 2 N -0.614 5.614 3 C 0.158 3.842 4 C -0.056 4.056 5 C -0.089 4.089 6 C -0.069 4.069 7 C -0.109 4.109 8 C 0.370 3.630 9 F -0.014 7.014 10 F -0.198 7.198 11 F -0.103 7.103 12 F -0.233 7.233 13 F -0.237 7.237 14 C -0.091 4.091 15 C 0.613 3.387 16 O -0.524 6.524 17 C -0.123 4.123 18 C -0.115 4.115 19 C -0.212 4.212 20 C 0.000 4.000 21 C 0.557 3.443 22 O -0.650 6.650 23 O -0.661 6.661 24 O -0.139 6.139 25 H 0.070 0.930 26 H 0.089 0.911 27 H 0.073 0.927 28 H 0.108 0.892 29 H 0.112 0.888 30 H 0.165 0.835 31 H 0.176 0.824 32 H 0.178 0.822 33 H 0.184 0.816 34 H 0.153 0.847 35 H 0.156 0.844 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.245 21.524 5.146 23.286 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 -0.067 4.067 2 N -0.346 5.346 3 C 0.035 3.965 4 C -0.058 4.058 5 C -0.107 4.107 6 C -0.087 4.087 7 C -0.127 4.127 8 C 0.363 3.637 9 F -0.014 7.014 10 F -0.196 7.196 11 F -0.102 7.102 12 F -0.230 7.230 13 F -0.235 7.235 14 C -0.109 4.109 15 C 0.404 3.596 16 O -0.402 6.402 17 C -0.175 4.175 18 C -0.136 4.136 19 C -0.231 4.231 20 C -0.056 4.056 21 C 0.389 3.611 22 O -0.564 6.564 23 O -0.575 6.575 24 O -0.034 6.034 25 H 0.089 0.911 26 H 0.107 0.893 27 H 0.092 0.908 28 H 0.126 0.874 29 H 0.130 0.870 30 H 0.182 0.818 31 H 0.193 0.807 32 H 0.195 0.805 33 H 0.201 0.799 34 H 0.171 0.829 35 H 0.174 0.826 Dipole moment (debyes) X Y Z Total from point charges 7.261 21.629 5.059 23.369 hybrid contribution 1.680 -0.548 0.878 1.973 sum 8.941 21.080 5.937 23.655 Atomic orbital electron populations 1.22082 0.77107 1.03524 1.04017 1.47779 1.08052 1.04484 1.74304 1.20494 1.00285 0.86280 0.89444 1.20611 0.90095 0.96877 0.98183 1.21752 0.99348 0.95064 0.94509 1.21400 0.93321 0.99708 0.94267 1.21848 0.89999 0.96167 1.04643 1.26660 0.54283 0.99668 0.83120 1.99966 1.63145 1.44595 1.93708 1.99914 1.71894 1.52711 1.95071 1.99955 1.76213 1.94397 1.39621 1.99926 1.93178 1.82842 1.47065 1.99924 1.82804 1.57082 1.83660 1.21938 0.99081 1.00196 0.89689 1.16920 0.85886 0.81309 0.75441 1.90798 1.12488 1.86207 1.50684 1.21718 0.83520 0.94919 1.17382 1.21807 1.00486 0.90827 1.00461 1.22284 0.91183 1.01064 1.08573 1.27470 1.01880 0.78730 0.97528 1.15818 0.81410 0.86119 0.77794 1.90878 1.84848 1.17856 1.62836 1.90825 1.42043 1.64457 1.60173 1.84324 1.22475 1.28734 1.67859 0.91111 0.89274 0.90834 0.87418 0.86954 0.81793 0.80717 0.80524 0.79885 0.82918 0.82612 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 0.07 0.78 9.32 59.85 0.56 1.34 16 2 N -0.61 -6.80 2.86 -184.22 -0.53 -7.32 16 3 C 0.16 1.07 5.47 -5.19 -0.03 1.04 16 4 C -0.06 -0.36 5.46 -104.62 -0.57 -0.93 16 5 C -0.09 -0.28 9.70 -39.58 -0.38 -0.67 16 6 C -0.07 -0.20 10.05 -39.59 -0.40 -0.60 16 7 C -0.11 -0.72 8.62 -39.58 -0.34 -1.06 16 8 C 0.37 3.92 4.82 -39.58 -0.19 3.73 16 9 F -0.01 -0.26 16.66 2.25 0.04 -0.22 16 10 F -0.20 -3.12 15.31 2.25 0.03 -3.08 16 11 F -0.10 -1.80 15.30 2.25 0.03 -1.76 16 12 F -0.23 -3.86 15.31 2.25 0.03 -3.83 16 13 F -0.24 -4.04 15.32 2.25 0.03 -4.01 16 14 C -0.09 -0.87 8.13 -39.58 -0.32 -1.20 16 15 C 0.61 9.58 7.65 -12.51 -0.10 9.48 16 16 O -0.52 -8.83 15.69 5.28 0.08 -8.75 16 17 C -0.12 -2.33 6.71 -36.44 -0.24 -2.57 16 18 C -0.12 -2.21 10.59 -39.52 -0.42 -2.63 16 19 C -0.21 -4.65 10.67 -39.09 -0.42 -5.07 16 20 C 0.00 -0.01 7.19 -36.26 -0.26 -0.27 16 21 C 0.56 17.23 8.04 34.24 0.28 17.50 16 22 O -0.65 -21.56 17.77 -20.61 -0.37 -21.92 16 23 O -0.66 -21.84 18.01 -23.64 -0.43 -22.26 16 24 O -0.14 -3.00 7.52 -0.71 -0.01 -3.01 16 25 H 0.07 0.80 8.14 -51.93 -0.42 0.37 16 26 H 0.09 1.24 5.96 -51.92 -0.31 0.93 16 27 H 0.07 0.43 8.03 -51.93 -0.42 0.01 16 28 H 0.11 0.80 7.44 -51.93 -0.39 0.41 16 29 H 0.11 0.32 8.02 -51.93 -0.42 -0.09 16 30 H 0.16 0.00 8.06 -52.48 -0.42 -0.42 16 31 H 0.18 -0.13 8.06 -52.48 -0.42 -0.55 16 32 H 0.18 1.06 7.40 -52.49 -0.39 0.67 16 33 H 0.18 2.15 6.72 -52.49 -0.35 1.79 16 34 H 0.15 2.56 8.06 -52.49 -0.42 2.14 16 35 H 0.16 3.25 8.06 -52.49 -0.42 2.83 16 LS Contribution 336.12 15.07 5.07 5.07 Total: -1.00 -41.67 336.12 -3.22 -44.90 By element: Atomic # 1 Polarization: 12.48 SS G_CDS: -4.39 Total: 8.10 kcal Atomic # 6 Polarization: 20.94 SS G_CDS: -2.84 Total: 18.10 kcal Atomic # 7 Polarization: -6.80 SS G_CDS: -0.53 Total: -7.32 kcal Atomic # 8 Polarization: -55.22 SS G_CDS: -0.71 Total: -55.94 kcal Atomic # 9 Polarization: -13.08 SS G_CDS: 0.18 Total: -12.90 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -41.67 -3.22 -44.90 kcal The number of atoms in the molecule is 35 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. REAL300005947738.mol2 36 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 307.602 kcal (2) G-P(sol) polarization free energy of solvation -41.672 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 265.930 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.224 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.896 kcal (6) G-S(sol) free energy of system = (1) + (5) 262.706 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.29 seconds