Wall clock time and date at job start Mon Jan 13 2020 19:00:43 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 1.52999 * 109.47172 * 179.97438 * 18 16 2 20 19 C 1.52991 * 109.47115 * 300.00153 * 19 18 16 21 20 C 1.52999 * 109.47071 * 60.00485 * 19 18 16 22 21 C 1.53001 * 109.46762 * 179.97438 * 19 18 16 23 22 C 1.50707 * 109.46766 * 179.97438 * 22 19 18 24 23 O 1.21916 * 119.99944 * 0.02562 * 23 22 19 25 24 O 1.21925 * 119.99658 * 180.02562 * 23 22 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 1.09000 * 109.47357 * 300.00116 * 18 16 2 36 35 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 37 36 H 1.08998 * 109.47201 * 60.00042 * 20 19 18 38 37 H 1.09006 * 109.46938 * 180.02562 * 20 19 18 39 38 H 1.09007 * 109.47454 * 299.99540 * 20 19 18 40 39 H 1.08994 * 109.47775 * 59.99437 * 21 19 18 41 40 H 1.08998 * 109.47151 * 180.02562 * 21 19 18 42 41 H 1.08998 * 109.46871 * 299.99729 * 21 19 18 43 42 H 1.08995 * 109.47557 * 299.99708 * 22 19 18 44 43 H 1.09007 * 109.47215 * 60.00822 * 22 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 1.4651 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 2.3798 -3.6352 0.0005 19 6 3.2594 -3.5541 -1.2486 20 6 3.2593 -3.5541 1.2498 21 6 1.6148 -4.9602 0.0012 22 6 2.5941 -6.1056 0.0005 23 8 3.7928 -5.8828 0.0001 24 8 2.1877 -7.2551 0.0004 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 0.7592 -2.5302 -0.8897 36 1 3.8043 -2.6101 -1.2486 37 1 3.9674 -4.3828 -1.2488 38 1 2.6328 -3.6119 -2.1387 39 1 2.6327 -3.6118 2.1398 40 1 3.9680 -4.3823 1.2496 41 1 3.8043 -2.6102 1.2498 42 1 0.9884 -5.0177 0.8913 43 1 0.9879 -5.0182 -0.8887 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=WATER REAL300005947752.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 19:00:43 Heat of formation + Delta-G solvation = 204.089727 kcal Electronic energy + Delta-G solvation = -36183.428576 eV Core-core repulsion = 30430.524476 eV Total energy + Delta-G solvation = -5752.904099 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 32.20 seconds Orbital eigenvalues (eV) -44.66579 -44.36208 -43.89190 -43.79123 -43.61830 -41.69947 -40.85472 -39.79108 -37.34573 -36.36196 -34.71667 -33.53908 -32.37251 -29.88218 -28.61042 -28.17805 -28.04885 -26.45409 -23.89080 -22.98729 -21.35703 -19.88499 -19.30618 -18.24928 -17.93965 -17.13414 -16.90272 -16.83573 -16.41189 -16.10117 -15.80212 -15.64010 -15.38884 -15.27665 -15.11642 -14.96498 -14.87496 -14.77343 -14.60478 -14.33807 -14.26586 -14.14024 -14.06378 -14.01338 -13.88093 -13.62498 -13.49236 -13.46800 -13.28846 -13.23398 -13.14739 -12.85772 -12.70552 -12.65505 -12.54182 -12.47139 -12.17553 -12.12380 -11.87996 -11.76444 -11.45100 -11.16459 -10.76355 -10.69850 -10.32809 -10.10886 -10.02124 -9.67353 -9.31939 -5.32035 -4.89090 -2.93877 -0.63627 -0.45500 1.64987 1.81824 2.28167 2.72484 3.02035 3.12293 3.45298 3.54578 3.69506 3.71254 3.83561 3.94476 4.04715 4.19063 4.33109 4.42579 4.45152 4.54361 4.62470 4.65454 4.67833 4.72018 4.74304 4.78207 4.90158 4.91032 4.95172 4.97542 5.10430 5.16153 5.21521 5.24740 5.25376 5.43601 5.62891 5.69980 5.86107 6.35412 7.27662 8.14616 8.45093 Molecular weight = 356.14amu Principal moments of inertia in cm(-1) A = 0.010921 B = 0.003718 C = 0.003055 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2563.186524 B = 7528.655124 C = 9162.092419 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.062 3.938 2 N -0.611 5.611 3 C 0.149 3.851 4 C -0.050 4.050 5 C -0.057 4.057 6 C -0.032 4.032 7 C -0.116 4.116 8 C 0.338 3.662 9 F -0.083 7.083 10 F -0.113 7.113 11 F -0.212 7.212 12 F -0.254 7.254 13 F -0.224 7.224 14 C -0.121 4.121 15 C 0.510 3.490 16 O -0.559 6.559 17 C -0.121 4.121 18 C -0.021 4.021 19 C -0.146 4.146 20 C -0.146 4.146 21 C -0.157 4.157 22 C 0.464 3.536 23 O -0.708 6.708 24 O -0.761 6.761 25 H 0.076 0.924 26 H 0.073 0.927 27 H 0.116 0.884 28 H 0.077 0.923 29 H 0.167 0.833 30 H 0.228 0.772 31 H 0.236 0.764 32 H 0.185 0.815 33 H 0.143 0.857 34 H 0.112 0.888 35 H 0.119 0.881 36 H 0.069 0.931 37 H 0.038 0.962 38 H 0.044 0.956 39 H 0.033 0.967 40 H 0.038 0.962 41 H 0.063 0.937 42 H 0.073 0.927 43 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.669 36.917 1.766 41.407 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 -0.079 4.079 2 N -0.344 5.344 3 C 0.027 3.973 4 C -0.052 4.052 5 C -0.075 4.075 6 C -0.048 4.048 7 C -0.133 4.133 8 C 0.334 3.666 9 F -0.083 7.083 10 F -0.112 7.112 11 F -0.211 7.211 12 F -0.252 7.252 13 F -0.222 7.222 14 C -0.139 4.139 15 C 0.299 3.701 16 O -0.437 6.437 17 C -0.161 4.161 18 C -0.021 4.021 19 C -0.203 4.203 20 C -0.203 4.203 21 C -0.196 4.196 22 C 0.305 3.695 23 O -0.625 6.625 24 O -0.682 6.682 25 H 0.095 0.905 26 H 0.092 0.908 27 H 0.135 0.865 28 H 0.095 0.905 29 H 0.184 0.816 30 H 0.245 0.755 31 H 0.252 0.748 32 H 0.202 0.798 33 H 0.161 0.839 34 H 0.130 0.870 35 H 0.137 0.863 36 H 0.088 0.912 37 H 0.057 0.943 38 H 0.063 0.937 39 H 0.052 0.948 40 H 0.057 0.943 41 H 0.082 0.918 42 H 0.091 0.909 43 H 0.098 0.902 Dipole moment (debyes) X Y Z Total from point charges -17.820 36.617 1.712 40.759 hybrid contribution 2.290 -1.569 0.938 2.930 sum -15.530 35.049 2.649 38.427 Atomic orbital electron populations 1.22294 0.75838 1.05659 1.04078 1.48021 1.08888 1.03958 1.73578 1.20745 1.00351 0.86848 0.89351 1.20890 0.88497 0.97409 0.98403 1.22434 0.99518 0.91527 0.93980 1.22263 0.90564 0.97870 0.94127 1.22465 0.89265 0.96251 1.05358 1.27687 0.55196 1.00657 0.83093 1.99960 1.39493 1.94356 1.74495 1.99949 1.75847 1.96983 1.38441 1.99920 1.60973 1.84392 1.75782 1.99930 1.66042 1.64211 1.95037 1.99936 1.96343 1.78757 1.47201 1.21973 0.99942 1.01451 0.90581 1.20970 0.87702 0.86558 0.74824 1.90643 1.16125 1.87274 1.49681 1.21766 0.98208 0.90131 1.05947 1.19837 0.94332 0.92222 0.95723 1.22083 1.00108 1.02369 0.95768 1.22082 1.00090 1.02124 0.96000 1.22303 0.99152 0.96007 1.02157 1.19350 0.87651 0.87541 0.74974 1.90480 1.21916 1.88681 1.61466 1.90560 1.84433 1.28481 1.64681 0.90515 0.90824 0.86538 0.90465 0.81575 0.75533 0.74767 0.79801 0.83916 0.87041 0.86315 0.91247 0.94335 0.93660 0.94785 0.94331 0.91810 0.90851 0.90228 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 466. 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 0.06 0.08 10.24 127.77 1.31 1.38 16 2 N -0.61 -6.81 2.86 -851.13 -2.43 -9.25 16 3 C 0.15 0.94 5.53 85.63 0.47 1.41 16 4 C -0.05 -0.34 5.46 -19.87 -0.11 -0.44 16 5 C -0.06 0.28 9.70 22.27 0.22 0.50 16 6 C -0.03 0.13 10.05 22.27 0.22 0.36 16 7 C -0.12 -0.99 8.62 22.27 0.19 -0.80 16 8 C 0.34 7.21 4.82 22.27 0.11 7.32 16 9 F -0.08 -3.68 16.66 44.97 0.75 -2.94 16 10 F -0.11 -3.58 15.31 44.97 0.69 -2.90 16 11 F -0.21 -9.63 15.31 44.97 0.69 -8.94 16 12 F -0.25 -9.44 15.32 44.97 0.69 -8.75 16 13 F -0.22 -8.89 15.31 44.97 0.69 -8.21 16 14 C -0.12 -2.36 8.28 22.27 0.18 -2.18 16 15 C 0.51 12.71 7.09 87.66 0.62 13.33 16 16 O -0.56 -19.71 10.46 -3.04 -0.03 -19.74 16 17 C -0.12 -3.25 3.32 29.85 0.10 -3.15 16 18 C -0.02 -0.89 0.51 -52.18 -0.03 -0.92 16 19 C -0.15 -6.82 7.88 71.98 0.57 -6.25 16 20 C -0.15 -7.24 7.88 71.98 0.57 -6.67 16 21 C -0.16 -7.83 4.85 29.85 0.14 -7.68 16 22 C 0.46 31.90 7.46 71.24 0.53 32.43 16 23 O -0.71 -52.27 12.23 19.07 0.23 -52.03 16 24 O -0.76 -58.31 18.00 19.04 0.34 -57.97 16 25 H 0.08 -0.04 8.14 -2.39 -0.02 -0.06 16 26 H 0.07 0.25 6.44 -2.38 -0.02 0.23 16 27 H 0.12 -0.92 8.06 -2.39 -0.02 -0.94 16 28 H 0.08 1.04 7.37 -2.39 -0.02 1.02 16 29 H 0.17 -0.90 8.02 -2.39 -0.02 -0.92 16 30 H 0.23 -3.75 8.05 -2.91 -0.02 -3.78 16 31 H 0.24 -3.47 8.06 -2.91 -0.02 -3.50 16 32 H 0.18 1.40 7.40 -2.91 -0.02 1.38 16 33 H 0.14 4.21 6.93 -2.91 -0.02 4.19 16 34 H 0.11 2.45 7.40 -2.39 -0.02 2.43 16 35 H 0.12 2.47 8.11 -2.39 -0.02 2.45 16 36 H 0.07 3.10 5.51 -2.39 -0.01 3.09 16 37 H 0.04 2.22 5.50 -2.38 -0.01 2.20 16 38 H 0.04 1.83 8.14 -2.38 -0.02 1.82 16 39 H 0.03 1.53 8.14 -2.39 -0.02 1.51 16 40 H 0.04 2.33 5.50 -2.39 -0.01 2.32 16 41 H 0.06 3.11 5.51 -2.39 -0.01 3.10 16 42 H 0.07 3.36 8.14 -2.39 -0.02 3.34 16 43 H 0.08 3.55 8.14 -2.38 -0.02 3.53 16 Total: -1.00 -125.05 361.71 6.37 -118.68 By element: Atomic # 1 Polarization: 23.76 SS G_CDS: -0.35 Total: 23.41 kcal Atomic # 6 Polarization: 23.53 SS G_CDS: 5.10 Total: 28.63 kcal Atomic # 7 Polarization: -6.81 SS G_CDS: -2.43 Total: -9.25 kcal Atomic # 8 Polarization: -130.29 SS G_CDS: 0.54 Total: -129.74 kcal Atomic # 9 Polarization: -35.24 SS G_CDS: 3.50 Total: -31.74 kcal Total: -125.05 6.37 -118.68 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. REAL300005947752.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 322.769 kcal (2) G-P(sol) polarization free energy of solvation -125.050 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.719 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.371 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.679 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.090 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.20 seconds