Wall clock time and date at job start Mon Jan 13 2020 21:24:24 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 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 C 1.50703 * 109.46923 * 60.00006 * 18 16 2 20 19 O 1.21917 * 120.00066 * 60.00235 * 19 18 16 21 20 O 1.21922 * 120.00043 * 239.99935 * 19 18 16 22 21 C 1.52999 * 109.47172 * 179.97438 * 18 16 2 23 22 C 1.52999 * 109.47071 * 60.00485 * 22 18 16 24 23 C 1.53001 * 109.46762 * 179.97438 * 22 18 16 25 24 C 1.52991 * 109.47115 * 300.00153 * 22 18 16 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 1.09000 * 109.47357 * 300.00116 * 18 16 2 36 35 H 1.08994 * 109.47775 * 59.99437 * 23 22 18 37 36 H 1.08998 * 109.47151 * 180.02562 * 23 22 18 38 37 H 1.08998 * 109.46871 * 299.99729 * 23 22 18 39 38 H 1.09007 * 109.47215 * 60.00822 * 24 22 18 40 39 H 1.09006 * 109.47032 * 180.02562 * 24 22 18 41 40 H 1.08995 * 109.47557 * 299.99708 * 24 22 18 42 41 H 1.08998 * 109.47201 * 60.00042 * 25 22 18 43 42 H 1.09006 * 109.46938 * 180.02562 * 25 22 18 44 43 H 1.09007 * 109.47454 * 299.99540 * 25 22 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 1.4651 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 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 6 0.5196 -2.5524 -1.2303 19 8 1.0280 -2.5058 -2.3374 20 8 -0.6894 -2.6638 -1.1189 21 6 2.3798 -3.6352 0.0005 22 6 3.2593 -3.5541 1.2498 23 6 1.6148 -4.9602 0.0012 24 6 3.2594 -3.5541 -1.2486 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 0.7585 -2.5299 0.8903 35 1 2.6327 -3.6118 2.1398 36 1 3.9680 -4.3823 1.2496 37 1 3.8043 -2.6102 1.2498 38 1 0.9879 -5.0182 -0.8887 39 1 2.3231 -5.7887 0.0016 40 1 0.9884 -5.0177 0.8913 41 1 3.8043 -2.6101 -1.2486 42 1 3.9674 -4.3828 -1.2488 43 1 2.6328 -3.6119 -2.1387 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 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 REAL300009700701.mol2 44 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 21:24:24 Heat of formation + Delta-G solvation = 236.032725 kcal Electronic energy + Delta-G solvation = -37023.875257 eV Core-core repulsion = 31272.356310 eV Total energy + Delta-G solvation = -5751.518947 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 16.82 seconds Orbital eigenvalues (eV) -42.95897 -42.77648 -42.72130 -42.58788 -42.33671 -40.79406 -39.84713 -37.34286 -36.08057 -34.70145 -32.75145 -32.39987 -31.78056 -28.68700 -27.19647 -26.52031 -26.21884 -25.46914 -23.30958 -22.21941 -19.58382 -19.08125 -17.61640 -17.47084 -16.60651 -16.15702 -15.88625 -15.74193 -15.01011 -14.40297 -14.38758 -13.99778 -13.97436 -13.81332 -13.71282 -13.60590 -13.30822 -13.06946 -13.00360 -12.94483 -12.82427 -12.79843 -12.66322 -12.55000 -12.43572 -12.41123 -12.29360 -12.20133 -12.13559 -12.07193 -12.00558 -11.80739 -11.62904 -11.41502 -11.06848 -10.92041 -10.56867 -10.45439 -10.35555 -10.20254 -10.08374 -10.01613 -9.91150 -9.78417 -8.82936 -8.48794 -7.76503 -7.60795 -7.16828 -3.85571 -3.36653 -2.35137 -0.01669 0.13950 2.46155 3.11565 3.35481 3.46338 3.67963 4.02822 4.10100 4.18380 4.55617 4.81994 4.94023 5.01769 5.19427 5.25842 5.34859 5.38698 5.44843 5.53060 5.66114 5.69505 5.85868 5.91502 6.00164 6.24145 6.26727 6.31951 6.41949 6.44639 6.48646 6.59034 6.70676 6.80774 6.93257 6.98863 7.01777 7.28463 7.58269 7.70677 8.66607 10.33559 10.73446 Molecular weight = 356.14amu Principal moments of inertia in cm(-1) A = 0.013139 B = 0.004050 C = 0.003450 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2130.502955 B = 6912.247837 C = 8114.670071 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.081 3.919 2 N -0.618 5.618 3 C 0.152 3.848 4 C -0.043 4.043 5 C -0.092 4.092 6 C -0.067 4.067 7 C -0.114 4.114 8 C 0.374 3.626 9 F -0.144 7.144 10 F -0.187 7.187 11 F -0.137 7.137 12 F -0.184 7.184 13 F -0.164 7.164 14 C -0.095 4.095 15 C 0.547 3.453 16 O -0.535 6.535 17 C -0.170 4.170 18 C 0.514 3.486 19 O -0.673 6.673 20 O -0.689 6.689 21 C -0.031 4.031 22 C -0.150 4.150 23 C -0.135 4.135 24 C -0.155 4.155 25 H 0.067 0.933 26 H 0.088 0.912 27 H 0.058 0.942 28 H 0.106 0.894 29 H 0.106 0.894 30 H 0.166 0.834 31 H 0.177 0.823 32 H 0.181 0.819 33 H 0.189 0.811 34 H 0.084 0.916 35 H 0.036 0.964 36 H 0.044 0.956 37 H 0.078 0.922 38 H 0.060 0.940 39 H 0.047 0.953 40 H 0.045 0.955 41 H 0.070 0.930 42 H 0.026 0.974 43 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.687 14.322 8.776 16.881 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 -0.062 4.062 2 N -0.351 5.351 3 C 0.029 3.971 4 C -0.045 4.045 5 C -0.110 4.110 6 C -0.084 4.084 7 C -0.132 4.132 8 C 0.368 3.632 9 F -0.144 7.144 10 F -0.185 7.185 11 F -0.136 7.136 12 F -0.182 7.182 13 F -0.163 7.163 14 C -0.113 4.113 15 C 0.339 3.661 16 O -0.413 6.413 17 C -0.193 4.193 18 C 0.348 3.652 19 O -0.588 6.588 20 O -0.605 6.605 21 C -0.032 4.032 22 C -0.207 4.207 23 C -0.192 4.192 24 C -0.212 4.212 25 H 0.085 0.915 26 H 0.106 0.894 27 H 0.076 0.924 28 H 0.124 0.876 29 H 0.124 0.876 30 H 0.183 0.817 31 H 0.194 0.806 32 H 0.198 0.802 33 H 0.206 0.794 34 H 0.102 0.898 35 H 0.056 0.944 36 H 0.063 0.937 37 H 0.096 0.904 38 H 0.079 0.921 39 H 0.066 0.934 40 H 0.065 0.935 41 H 0.089 0.911 42 H 0.045 0.955 43 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -1.330 14.267 8.379 16.599 hybrid contribution 1.338 -0.473 1.259 1.897 sum 0.008 13.794 9.638 16.827 Atomic orbital electron populations 1.21981 0.78017 1.02758 1.03413 1.47959 1.07578 1.04414 1.75148 1.20417 1.00682 0.87505 0.88510 1.20845 0.89160 0.95952 0.98517 1.21794 0.99547 0.95133 0.94506 1.21402 0.93010 0.99784 0.94249 1.21891 0.89536 0.96778 1.04948 1.26889 0.54273 0.99489 0.82554 2.00000 1.83724 1.40562 1.90153 1.99917 1.96988 1.25854 1.95788 1.99925 1.75752 1.38005 1.99884 1.99920 1.60680 1.75547 1.82044 1.99920 1.87585 1.61390 1.67381 1.22060 0.99055 1.00528 0.89617 1.20742 0.87564 0.84968 0.72798 1.90482 1.14187 1.86863 1.49770 1.22871 0.99518 0.91155 1.05781 1.17592 0.85579 0.76715 0.85318 1.90610 1.78346 1.61498 1.28319 1.90668 1.17883 1.62262 1.89674 1.19981 0.94061 0.92889 0.96277 1.22125 0.99343 1.02985 0.96233 1.21811 0.99496 0.96115 1.01824 1.22267 0.99125 1.01080 0.98740 0.91471 0.89353 0.92355 0.87585 0.87621 0.81701 0.80588 0.80192 0.79353 0.89808 0.94449 0.93680 0.90378 0.92115 0.93417 0.93548 0.91084 0.95477 0.89395 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 266. 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 1.21 8.92 59.85 0.53 1.75 16 2 N -0.62 -9.77 2.86 -182.95 -0.52 -10.29 16 3 C 0.15 1.65 5.53 -5.20 -0.03 1.62 16 4 C -0.04 -0.38 5.46 -104.62 -0.57 -0.95 16 5 C -0.09 -0.45 9.70 -39.58 -0.38 -0.83 16 6 C -0.07 -0.26 10.05 -39.59 -0.40 -0.66 16 7 C -0.11 -0.84 8.62 -39.59 -0.34 -1.18 16 8 C 0.37 4.43 4.82 -39.58 -0.19 4.24 16 9 F -0.14 -3.10 16.66 2.25 0.04 -3.06 16 10 F -0.19 -3.20 15.31 2.25 0.03 -3.16 16 11 F -0.14 -2.70 15.31 2.25 0.03 -2.67 16 12 F -0.18 -3.26 15.32 2.25 0.03 -3.22 16 13 F -0.16 -3.05 15.31 2.25 0.03 -3.01 16 14 C -0.09 -1.09 8.28 -39.58 -0.33 -1.42 16 15 C 0.55 11.11 6.38 -10.99 -0.07 11.04 16 16 O -0.54 -11.21 10.46 5.55 0.06 -11.15 16 17 C -0.17 -3.88 1.21 -92.92 -0.11 -3.99 16 18 C 0.51 14.41 3.80 36.01 0.14 14.55 16 19 O -0.67 -20.99 14.85 -20.22 -0.30 -21.29 16 20 O -0.69 -20.97 16.90 -20.23 -0.34 -21.31 16 21 C -0.03 -0.69 0.54 -154.51 -0.08 -0.77 16 22 C -0.15 -2.92 8.17 37.16 0.30 -2.62 16 23 C -0.14 -2.80 8.23 37.16 0.31 -2.49 16 24 C -0.16 -3.56 7.67 37.15 0.28 -3.27 16 25 H 0.07 1.20 7.84 -51.93 -0.41 0.79 16 26 H 0.09 1.56 5.65 -51.93 -0.29 1.26 16 27 H 0.06 0.55 8.06 -51.93 -0.42 0.13 16 28 H 0.11 1.29 7.37 -51.93 -0.38 0.90 16 29 H 0.11 0.77 8.02 -51.93 -0.42 0.35 16 30 H 0.17 0.31 8.05 -52.49 -0.42 -0.11 16 31 H 0.18 -0.02 8.06 -52.48 -0.42 -0.44 16 32 H 0.18 1.16 7.40 -52.48 -0.39 0.77 16 33 H 0.19 2.64 6.93 -52.48 -0.36 2.27 16 34 H 0.08 1.84 7.38 -51.93 -0.38 1.45 16 35 H 0.04 0.67 8.14 -51.93 -0.42 0.25 16 36 H 0.04 0.81 8.14 -51.93 -0.42 0.39 16 37 H 0.08 1.61 5.51 -51.93 -0.29 1.33 16 38 H 0.06 1.42 7.22 -51.93 -0.37 1.04 16 39 H 0.05 0.86 8.14 -51.93 -0.42 0.44 16 40 H 0.05 0.89 8.14 -51.93 -0.42 0.47 16 41 H 0.07 1.68 5.51 -51.93 -0.29 1.39 16 42 H 0.03 0.55 8.14 -51.93 -0.42 0.12 16 43 H 0.09 2.29 5.50 -51.93 -0.29 2.01 16 LS Contribution 359.56 15.07 5.42 5.42 Total: -1.00 -40.22 359.56 -3.70 -43.92 By element: Atomic # 1 Polarization: 22.07 SS G_CDS: -7.25 Total: 14.82 kcal Atomic # 6 Polarization: 15.96 SS G_CDS: -0.94 Total: 15.02 kcal Atomic # 7 Polarization: -9.77 SS G_CDS: -0.52 Total: -10.29 kcal Atomic # 8 Polarization: -53.18 SS G_CDS: -0.58 Total: -53.76 kcal Atomic # 9 Polarization: -15.30 SS G_CDS: 0.18 Total: -15.13 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -40.22 -3.70 -43.92 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. REAL300009700701.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 279.953 kcal (2) G-P(sol) polarization free energy of solvation -40.220 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 239.733 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.701 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.921 kcal (6) G-S(sol) free energy of system = (1) + (5) 236.033 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.82 seconds