Wall clock time and date at job start Mon Jan 13 2020 21:23:39 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 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=WATER 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 21:23:39 Heat of formation + Delta-G solvation = 207.423161 kcal Electronic energy + Delta-G solvation = -37025.115861 eV Core-core repulsion = 31272.356310 eV Total energy + Delta-G solvation = -5752.759551 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 45.30 seconds Orbital eigenvalues (eV) -44.62300 -44.33583 -43.95346 -43.77804 -43.49457 -41.96779 -41.00962 -39.23181 -37.64529 -36.29791 -34.78911 -33.56599 -32.40157 -30.14872 -28.41941 -28.12083 -28.01500 -26.66718 -23.90634 -23.03925 -21.18638 -20.84145 -19.16728 -18.29781 -17.99869 -17.32193 -17.03833 -16.94564 -16.24860 -15.99293 -15.62459 -15.50732 -15.30888 -15.18989 -15.00313 -14.92348 -14.83535 -14.79088 -14.36362 -14.35235 -14.24859 -14.10152 -14.05070 -13.98331 -13.85295 -13.58881 -13.51125 -13.43589 -13.26693 -13.22591 -13.17344 -13.02216 -12.87873 -12.79825 -12.71807 -12.55464 -12.27712 -12.09699 -12.03016 -11.87404 -11.52984 -11.12531 -10.80449 -10.71885 -10.36096 -10.15752 -9.99149 -9.77902 -9.36109 -5.30256 -4.84900 -2.99189 -0.65641 -0.47655 1.56795 1.77391 2.26440 2.70540 2.99236 3.01444 3.41360 3.52316 3.68009 3.71250 3.88089 3.91881 4.01103 4.13994 4.27730 4.30126 4.41267 4.46976 4.52321 4.56404 4.62697 4.66229 4.72125 4.73303 4.78724 4.83384 4.88993 4.95587 5.04411 5.08214 5.16012 5.16382 5.23197 5.26700 5.48106 5.62715 5.72307 6.21925 7.15462 8.10622 8.46451 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 0.082 3.918 2 N -0.613 5.613 3 C 0.147 3.853 4 C -0.048 4.048 5 C -0.063 4.063 6 C -0.030 4.030 7 C -0.109 4.109 8 C 0.344 3.656 9 F -0.082 7.082 10 F -0.207 7.207 11 F -0.119 7.119 12 F -0.203 7.203 13 F -0.269 7.269 14 C -0.116 4.116 15 C 0.537 3.463 16 O -0.551 6.551 17 C -0.162 4.162 18 C 0.512 3.488 19 O -0.713 6.713 20 O -0.720 6.720 21 C -0.040 4.040 22 C -0.137 4.137 23 C -0.131 4.131 24 C -0.146 4.146 25 H 0.033 0.967 26 H 0.059 0.941 27 H 0.130 0.870 28 H 0.081 0.919 29 H 0.155 0.845 30 H 0.218 0.782 31 H 0.238 0.762 32 H 0.191 0.809 33 H 0.149 0.851 34 H 0.092 0.908 35 H 0.053 0.947 36 H 0.061 0.939 37 H 0.064 0.936 38 H 0.023 0.977 39 H 0.074 0.926 40 H 0.061 0.939 41 H 0.057 0.943 42 H 0.048 0.952 43 H 0.050 0.950 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.859 16.539 11.495 20.508 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 -0.060 4.060 2 N -0.345 5.345 3 C 0.026 3.974 4 C -0.050 4.050 5 C -0.080 4.080 6 C -0.046 4.046 7 C -0.127 4.127 8 C 0.340 3.660 9 F -0.082 7.082 10 F -0.206 7.206 11 F -0.119 7.119 12 F -0.202 7.202 13 F -0.267 7.267 14 C -0.135 4.135 15 C 0.327 3.673 16 O -0.430 6.430 17 C -0.185 4.185 18 C 0.349 3.651 19 O -0.630 6.630 20 O -0.638 6.638 21 C -0.041 4.041 22 C -0.194 4.194 23 C -0.188 4.188 24 C -0.203 4.203 25 H 0.052 0.948 26 H 0.078 0.922 27 H 0.148 0.852 28 H 0.100 0.900 29 H 0.172 0.828 30 H 0.234 0.766 31 H 0.254 0.746 32 H 0.207 0.793 33 H 0.167 0.833 34 H 0.110 0.890 35 H 0.072 0.928 36 H 0.080 0.920 37 H 0.082 0.918 38 H 0.042 0.958 39 H 0.093 0.907 40 H 0.080 0.920 41 H 0.076 0.924 42 H 0.067 0.933 43 H 0.069 0.931 Dipole moment (debyes) X Y Z Total from point charges -3.509 16.518 11.103 20.210 hybrid contribution 1.825 -1.204 0.462 2.234 sum -1.684 15.314 11.565 19.264 Atomic orbital electron populations 1.22012 0.77220 1.04921 1.01874 1.47922 1.08147 1.04890 1.73510 1.20718 0.99960 0.86184 0.90544 1.20673 0.89485 0.97411 0.97418 1.22383 0.99195 0.91943 0.94492 1.22220 0.91253 0.97658 0.93468 1.22430 0.89623 0.95229 1.05381 1.27554 0.51218 1.03073 0.84195 1.99963 1.68843 1.50108 1.89280 1.99912 1.78717 1.45368 1.96581 1.99950 1.77816 1.96946 1.37139 1.99930 1.93086 1.70252 1.56911 1.99926 1.93764 1.51041 1.81968 1.21874 0.99995 1.01558 0.90032 1.20359 0.87349 0.85750 0.73799 1.90483 1.14569 1.87291 1.50663 1.22482 0.99252 0.93977 1.02786 1.18013 0.85491 0.75227 0.86365 1.90585 1.78872 1.62587 1.30934 1.90617 1.19700 1.63018 1.90452 1.20113 0.94153 0.93025 0.96813 1.21970 0.99194 1.02927 0.95342 1.21777 0.99699 0.96593 1.00711 1.22104 0.98948 1.01305 0.97904 0.94845 0.92209 0.85163 0.90049 0.82792 0.76573 0.74579 0.79253 0.83323 0.89024 0.92800 0.92038 0.91768 0.95762 0.90719 0.91994 0.92378 0.93258 0.93108 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 732. 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 2.26 8.92 127.77 1.14 3.40 16 2 N -0.61 -18.61 2.86 -851.13 -2.43 -21.04 16 3 C 0.15 2.90 5.53 85.63 0.47 3.37 16 4 C -0.05 -0.71 5.46 -19.87 -0.11 -0.82 16 5 C -0.06 -0.19 9.70 22.27 0.22 0.03 16 6 C -0.03 -0.02 10.05 22.27 0.22 0.20 16 7 C -0.11 -1.24 8.62 22.27 0.19 -1.05 16 8 C 0.34 8.00 4.82 22.27 0.11 8.11 16 9 F -0.08 -3.46 16.66 44.97 0.75 -2.71 16 10 F -0.21 -7.18 15.31 44.97 0.69 -6.49 16 11 F -0.12 -4.79 15.31 44.97 0.69 -4.10 16 12 F -0.20 -7.03 15.32 44.97 0.69 -6.34 16 13 F -0.27 -10.95 15.31 44.97 0.69 -10.26 16 14 C -0.12 -2.71 8.28 22.27 0.18 -2.53 16 15 C 0.54 22.07 6.38 87.66 0.56 22.63 16 16 O -0.55 -23.91 10.46 -3.04 -0.03 -23.94 16 17 C -0.16 -7.47 1.21 -12.29 -0.01 -7.49 16 18 C 0.51 29.55 3.80 71.24 0.27 29.82 16 19 O -0.71 -46.37 14.85 19.06 0.28 -46.09 16 20 O -0.72 -44.99 16.90 19.05 0.32 -44.67 16 21 C -0.04 -1.76 0.54 -52.18 -0.03 -1.79 16 22 C -0.14 -5.20 8.17 71.98 0.59 -4.61 16 23 C -0.13 -5.35 8.23 71.98 0.59 -4.76 16 24 C -0.15 -6.85 7.67 71.98 0.55 -6.30 16 25 H 0.03 1.15 7.84 -2.39 -0.02 1.14 16 26 H 0.06 2.03 5.65 -2.38 -0.01 2.01 16 27 H 0.13 1.65 8.06 -2.39 -0.02 1.63 16 28 H 0.08 2.04 7.37 -2.39 -0.02 2.02 16 29 H 0.15 1.51 8.02 -2.39 -0.02 1.49 16 30 H 0.22 -1.36 8.05 -2.91 -0.02 -1.38 16 31 H 0.24 -2.40 8.06 -2.91 -0.02 -2.43 16 32 H 0.19 1.80 7.40 -2.91 -0.02 1.78 16 33 H 0.15 4.68 6.93 -2.91 -0.02 4.66 16 34 H 0.09 4.01 7.38 -2.39 -0.02 3.99 16 35 H 0.05 1.84 8.14 -2.39 -0.02 1.82 16 36 H 0.06 2.10 8.14 -2.39 -0.02 2.08 16 37 H 0.06 2.64 5.51 -2.39 -0.01 2.63 16 38 H 0.02 1.13 7.22 -2.38 -0.02 1.11 16 39 H 0.07 2.60 8.14 -2.38 -0.02 2.58 16 40 H 0.06 2.30 8.14 -2.39 -0.02 2.28 16 41 H 0.06 2.85 5.51 -2.39 -0.01 2.84 16 42 H 0.05 2.02 8.14 -2.38 -0.02 2.00 16 43 H 0.05 2.76 5.50 -2.38 -0.01 2.75 16 Total: -1.00 -98.67 359.56 6.25 -92.42 By element: Atomic # 1 Polarization: 35.36 SS G_CDS: -0.35 Total: 35.01 kcal Atomic # 6 Polarization: 33.27 SS G_CDS: 4.95 Total: 38.22 kcal Atomic # 7 Polarization: -18.61 SS G_CDS: -2.43 Total: -21.04 kcal Atomic # 8 Polarization: -115.28 SS G_CDS: 0.57 Total: -114.70 kcal Atomic # 9 Polarization: -33.41 SS G_CDS: 3.50 Total: -29.91 kcal Total: -98.67 6.25 -92.42 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 299.845 kcal (2) G-P(sol) polarization free energy of solvation -98.667 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.178 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.245 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.422 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.423 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 45.30 seconds