Wall clock time and date at job start Tue Jan 14 2020 14:17:39 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21583 * 119.99981 * 180.02562 * 16 2 1 18 17 N 1.34776 * 119.99954 * 0.02562 * 16 2 1 19 18 C 1.46501 * 119.99941 * 180.02562 * 18 16 2 20 19 C 1.52996 * 109.47451 * 180.02562 * 19 18 16 21 20 C 1.52999 * 109.47141 * 300.00076 * 20 19 18 22 21 C 1.52999 * 109.47107 * 59.99935 * 20 19 18 23 22 C 1.50702 * 109.47479 * 179.97438 * 20 19 18 24 23 O 1.21923 * 119.99881 * 0.02562 * 23 20 19 25 24 O 1.21916 * 120.00015 * 179.97438 * 23 20 19 26 25 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 27 26 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 28 27 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 29 28 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 30 29 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 31 30 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 32 31 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 34 33 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 35 34 H 0.97000 * 120.00335 * 359.97438 * 18 16 2 36 35 H 1.09001 * 109.47019 * 300.00247 * 19 18 16 37 36 H 1.09000 * 109.47410 * 60.00065 * 19 18 16 38 37 H 1.09001 * 109.47284 * 59.99754 * 21 20 19 39 38 H 1.08998 * 109.47249 * 179.97438 * 21 20 19 40 39 H 1.08999 * 109.46997 * 300.00028 * 21 20 19 41 40 H 1.08996 * 109.47365 * 60.00080 * 22 20 19 42 41 H 1.08998 * 109.47451 * 180.02562 * 22 20 19 43 42 H 1.09009 * 109.47279 * 300.00552 * 22 20 19 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3548 -1.1671 0.0010 17 7 1.4651 -2.3343 0.0005 18 6 2.1976 -3.6031 0.0017 19 6 1.2035 -4.7660 0.0008 20 6 0.3224 -4.6848 1.2489 21 6 0.3253 -4.6853 -1.2495 22 6 1.9570 -6.0711 0.0013 23 8 3.1762 -6.0711 0.0028 24 8 1.3474 -7.1270 0.0012 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3633 -0.8900 0.5139 27 1 -0.3634 0.8900 0.5138 28 1 3.1499 1.1384 -0.5139 29 1 1.6084 2.0284 -0.5139 30 1 0.6226 2.8057 1.5663 31 1 1.0328 3.5163 3.8882 32 1 3.0886 2.8126 5.0461 33 1 4.3222 0.6837 1.5625 34 1 0.4951 -2.3344 0.0005 35 1 2.8250 -3.6612 -0.8878 36 1 2.8236 -3.6605 0.8921 37 1 -0.2227 -3.7408 1.2481 38 1 -0.3862 -5.5130 1.2481 39 1 0.9480 -4.7423 2.1396 40 1 0.9529 -4.7432 -2.1387 41 1 -0.3833 -5.5136 -1.2500 42 1 -0.2198 -3.7413 -1.2504 RHF calculation, no. of doubly occupied orbitals= 69 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 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 REAL300013716638.mol2 43 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 14:17:39 Heat of formation + Delta-G solvation = 246.753486 kcal Electronic energy + Delta-G solvation = -35723.167106 eV Core-core repulsion = 29906.687135 eV Total energy + Delta-G solvation = -5816.479971 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 29.97 seconds Orbital eigenvalues (eV) -43.01280 -42.80905 -42.75805 -42.61472 -42.40024 -40.97805 -39.90146 -38.00548 -36.02034 -35.14580 -33.20117 -32.33368 -31.98880 -31.70408 -28.11683 -26.72653 -26.59227 -25.11033 -23.48072 -22.46985 -21.16740 -19.83194 -18.55828 -17.76879 -16.77753 -16.49710 -16.39454 -16.24736 -15.32189 -14.80570 -14.45735 -14.34187 -14.23873 -14.12300 -13.85292 -13.76215 -13.72634 -13.37167 -13.34758 -13.12782 -13.08161 -12.98794 -12.88309 -12.85199 -12.69479 -12.58712 -12.50776 -12.46638 -12.41583 -12.36592 -12.24382 -12.16888 -12.12932 -11.45718 -11.42069 -11.16293 -10.97261 -10.49077 -10.34445 -10.31004 -10.18529 -10.01332 -9.97078 -9.90668 -9.14953 -8.54927 -7.61975 -7.49811 -7.00380 -3.89727 -3.40339 -2.44388 -0.17156 -0.01117 2.21136 2.70753 3.17126 3.33032 3.53127 3.80829 3.94332 3.98948 4.02873 4.38611 4.63058 4.64461 4.78888 4.98549 5.03950 5.15177 5.17735 5.25608 5.30474 5.31093 5.49451 5.56798 5.69247 6.02616 6.03682 6.20399 6.20899 6.38070 6.49445 6.57573 6.60728 6.71268 6.79883 7.00238 7.13079 7.16725 8.00776 8.65820 10.55768 10.93975 Molecular weight = 357.14amu Principal moments of inertia in cm(-1) A = 0.011337 B = 0.003313 C = 0.002836 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2469.089772 B = 8448.559534 C = 9871.501466 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.077 3.923 2 N -0.638 5.638 3 C 0.174 3.826 4 C -0.052 4.052 5 C -0.092 4.092 6 C -0.069 4.069 7 C -0.110 4.110 8 C 0.375 3.625 9 F -0.136 7.136 10 F -0.191 7.191 11 F -0.130 7.130 12 F -0.185 7.185 13 F -0.167 7.167 14 C -0.090 4.090 15 C 0.698 3.302 16 O -0.580 6.580 17 N -0.733 5.733 18 C 0.167 3.833 19 C -0.150 4.150 20 C -0.117 4.117 21 C -0.117 4.117 22 C 0.507 3.493 23 O -0.690 6.690 24 O -0.692 6.692 25 H 0.061 0.939 26 H 0.070 0.930 27 H 0.072 0.928 28 H 0.109 0.891 29 H 0.107 0.893 30 H 0.164 0.836 31 H 0.176 0.824 32 H 0.182 0.818 33 H 0.191 0.809 34 H 0.392 0.608 35 H 0.068 0.932 36 H 0.067 0.933 37 H 0.033 0.967 38 H 0.060 0.940 39 H 0.048 0.952 40 H 0.048 0.952 41 H 0.060 0.940 42 H 0.034 0.966 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.365 29.740 1.716 32.254 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 -0.066 4.066 2 N -0.376 5.376 3 C 0.050 3.950 4 C -0.054 4.054 5 C -0.110 4.110 6 C -0.087 4.087 7 C -0.127 4.127 8 C 0.369 3.631 9 F -0.136 7.136 10 F -0.189 7.189 11 F -0.128 7.128 12 F -0.184 7.184 13 F -0.166 7.166 14 C -0.108 4.108 15 C 0.399 3.601 16 O -0.457 6.457 17 N -0.389 5.389 18 C 0.044 3.956 19 C -0.153 4.153 20 C -0.175 4.175 21 C -0.174 4.174 22 C 0.341 3.659 23 O -0.605 6.605 24 O -0.608 6.608 25 H 0.079 0.921 26 H 0.089 0.911 27 H 0.091 0.909 28 H 0.127 0.873 29 H 0.125 0.875 30 H 0.181 0.819 31 H 0.193 0.807 32 H 0.199 0.801 33 H 0.208 0.792 34 H 0.228 0.772 35 H 0.086 0.914 36 H 0.086 0.914 37 H 0.052 0.948 38 H 0.079 0.921 39 H 0.067 0.933 40 H 0.067 0.933 41 H 0.079 0.921 42 H 0.053 0.947 Dipole moment (debyes) X Y Z Total from point charges -11.282 29.292 1.666 31.434 hybrid contribution 0.493 -0.124 0.885 1.021 sum -10.789 29.168 2.552 31.204 Atomic orbital electron populations 1.21788 0.79527 1.03142 1.02179 1.47092 1.06334 1.04299 1.79902 1.20283 1.00362 0.85481 0.88916 1.20722 0.89532 0.96638 0.98519 1.21728 0.99463 0.95317 0.94525 1.21380 0.93119 0.99852 0.94309 1.21913 0.89460 0.96368 1.04987 1.26756 0.54444 0.99223 0.82634 2.00000 1.84018 1.39391 1.90150 1.99917 1.97024 1.26134 1.95866 1.99927 1.76196 1.36781 1.99880 1.99920 1.61094 1.75771 1.81586 1.99920 1.87220 1.61722 1.67713 1.22062 0.99033 1.00002 0.89739 1.16007 0.85510 0.80380 0.78188 1.90950 1.11327 1.85929 1.57497 1.45692 1.09904 1.05297 1.78048 1.21143 0.93330 0.78257 1.02842 1.22136 0.97190 1.00433 0.95529 1.21544 0.99033 0.99675 0.97218 1.21543 0.99035 0.99726 0.97141 1.17845 0.86101 0.85454 0.76486 1.90670 1.17730 1.90155 1.61944 1.90623 1.74026 1.33602 1.62550 0.92085 0.91143 0.90908 0.87265 0.87469 0.81902 0.80655 0.80116 0.79195 0.77223 0.91350 0.91429 0.94768 0.92102 0.93322 0.93300 0.92136 0.94683 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 481. 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 0.08 0.37 10.20 59.85 0.61 0.98 16 2 N -0.64 -5.48 2.86 -188.74 -0.54 -6.02 16 3 C 0.17 0.98 5.53 -5.20 -0.03 0.95 16 4 C -0.05 -0.29 5.46 -104.62 -0.57 -0.86 16 5 C -0.09 -0.16 9.70 -39.58 -0.38 -0.54 16 6 C -0.07 -0.12 10.05 -39.59 -0.40 -0.52 16 7 C -0.11 -0.65 8.62 -39.59 -0.34 -1.00 16 8 C 0.38 4.00 4.82 -39.58 -0.19 3.81 16 9 F -0.14 -2.92 16.66 2.25 0.04 -2.88 16 10 F -0.19 -3.16 15.31 2.25 0.03 -3.13 16 11 F -0.13 -2.60 15.31 2.25 0.03 -2.56 16 12 F -0.19 -3.26 15.32 2.25 0.03 -3.22 16 13 F -0.17 -3.04 15.31 2.25 0.03 -3.00 16 14 C -0.09 -0.87 8.28 -39.58 -0.33 -1.20 16 15 C 0.70 10.36 8.28 -86.92 -0.72 9.64 16 16 O -0.58 -11.06 15.45 5.29 0.08 -10.98 16 17 N -0.73 -11.59 4.82 -65.23 -0.31 -11.90 16 18 C 0.17 3.66 3.85 -4.04 -0.02 3.65 16 19 C -0.15 -3.50 0.70 -155.66 -0.11 -3.61 16 20 C -0.12 -2.35 8.21 37.16 0.31 -2.05 16 21 C -0.12 -2.31 8.21 37.16 0.31 -2.01 16 22 C 0.51 16.22 6.72 36.01 0.24 16.47 16 23 O -0.69 -24.52 16.88 -20.23 -0.34 -24.86 16 24 O -0.69 -24.17 17.67 -20.22 -0.36 -24.53 16 25 H 0.06 0.24 8.14 -51.93 -0.42 -0.18 16 26 H 0.07 0.40 6.36 -51.93 -0.33 0.07 16 27 H 0.07 0.10 8.06 -51.93 -0.42 -0.32 16 28 H 0.11 0.82 7.36 -51.93 -0.38 0.44 16 29 H 0.11 0.14 8.02 -51.93 -0.42 -0.27 16 30 H 0.16 -0.33 8.05 -52.49 -0.42 -0.75 16 31 H 0.18 -0.36 8.06 -52.48 -0.42 -0.79 16 32 H 0.18 0.97 7.40 -52.48 -0.39 0.58 16 33 H 0.19 2.41 6.92 -52.48 -0.36 2.05 16 34 H 0.39 5.00 3.89 -40.82 -0.16 4.85 16 35 H 0.07 1.66 8.10 -51.93 -0.42 1.24 16 36 H 0.07 1.67 8.10 -51.93 -0.42 1.25 16 37 H 0.03 0.52 6.86 -51.93 -0.36 0.16 16 38 H 0.06 1.26 8.09 -51.93 -0.42 0.84 16 39 H 0.05 1.02 8.14 -51.93 -0.42 0.60 16 40 H 0.05 0.99 8.14 -51.93 -0.42 0.57 16 41 H 0.06 1.24 8.09 -51.93 -0.42 0.82 16 42 H 0.03 0.52 6.86 -51.92 -0.36 0.17 16 LS Contribution 368.87 15.07 5.56 5.56 Total: -1.00 -48.17 368.87 -4.33 -52.49 By element: Atomic # 1 Polarization: 18.29 SS G_CDS: -6.97 Total: 11.33 kcal Atomic # 6 Polarization: 25.33 SS G_CDS: -1.62 Total: 23.71 kcal Atomic # 7 Polarization: -17.07 SS G_CDS: -0.85 Total: -17.93 kcal Atomic # 8 Polarization: -59.75 SS G_CDS: -0.62 Total: -60.37 kcal Atomic # 9 Polarization: -14.97 SS G_CDS: 0.18 Total: -14.80 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -48.17 -4.33 -52.49 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. REAL300013716638.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 299.246 kcal (2) G-P(sol) polarization free energy of solvation -48.168 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 251.079 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.325 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.493 kcal (6) G-S(sol) free energy of system = (1) + (5) 246.753 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.97 seconds