Wall clock time and date at job start Tue Jan 14 2020 11:58:56 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53001 * 109.47219 * 29.99449 * 4 2 1 6 6 C 1.53003 * 109.47395 * 180.02562 * 5 4 2 7 7 C 1.53000 * 109.46752 * 300.00470 * 6 5 4 8 8 N 1.46503 * 109.47142 * 299.99580 * 7 6 5 9 9 C 1.39668 * 120.00097 * 205.00307 * 8 7 6 10 10 C 1.38891 * 120.07805 * 0.27852 * 9 8 7 11 11 C 1.38126 * 119.92990 * 179.97438 * 10 9 8 12 12 C 1.38258 * 120.07143 * 359.97438 * 11 10 9 13 13 C 1.38306 * 120.15487 * 0.02562 * 12 11 10 14 Xx 1.80992 * 119.96522 * 179.97438 * 13 12 11 15 14 F 9.60545 * 103.75062 * 272.61682 * 4 1 2 16 15 F 1.60996 * 90.00406 * 315.00433 * 14 13 12 17 16 F 1.61004 * 89.99987 * 135.00419 * 14 13 12 18 17 F 1.61003 * 89.99870 * 45.00468 * 14 13 12 19 18 F 1.61000 * 90.00464 * 225.00489 * 14 13 12 20 19 C 1.38089 * 120.06934 * 359.70337 * 13 12 11 21 20 C 1.52994 * 109.47601 * 59.99912 * 7 6 5 22 21 C 1.52999 * 109.47505 * 149.99956 * 4 2 1 23 22 H 1.09005 * 109.47091 * 269.99803 * 4 2 1 24 23 H 1.08998 * 109.47297 * 300.00853 * 5 4 2 25 24 H 1.09003 * 109.46523 * 60.00640 * 5 4 2 26 25 H 1.09002 * 109.46875 * 59.99842 * 6 5 4 27 26 H 1.08994 * 109.47230 * 180.02562 * 6 5 4 28 27 H 1.09003 * 109.46689 * 179.97438 * 7 6 5 29 28 H 0.97000 * 119.99832 * 25.00232 * 8 7 6 30 29 H 1.08008 * 120.03375 * 359.95777 * 10 9 8 31 30 H 1.08001 * 119.96197 * 179.97438 * 11 10 9 32 31 H 1.08009 * 119.92302 * 179.97438 * 12 11 10 33 32 H 1.08000 * 120.03236 * 179.97438 * 20 13 12 34 33 H 1.09005 * 109.47008 * 60.00018 * 21 7 6 35 34 H 1.08998 * 109.47344 * 179.97438 * 21 7 6 36 35 H 1.09002 * 109.46815 * 299.99480 * 22 4 2 37 36 H 1.08994 * 109.47143 * 59.99836 * 22 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.1460 -2.3748 -0.7100 6 6 1.9108 -3.6999 -0.7032 7 6 3.2479 -3.5206 -1.4250 8 7 3.0041 -3.1046 -2.8084 9 6 3.9559 -3.3701 -3.7955 10 6 5.1314 -4.0336 -3.4685 11 6 6.0703 -4.2951 -4.4473 12 6 5.8407 -3.8976 -5.7514 13 6 4.6713 -3.2366 -6.0806 14 9 4.1121 -2.2531 -9.3099 15 9 5.8837 -2.1599 -7.8802 16 9 2.8688 -3.2760 -7.6985 17 9 4.8771 -4.1560 -8.3123 18 9 3.8755 -1.2799 -7.2665 19 6 3.7260 -2.9770 -5.1080 20 6 4.0747 -2.4509 -0.7089 21 6 3.3097 -1.1254 -0.7160 22 1 2.1545 -1.6148 1.0353 23 1 0.1936 -2.5027 -0.1956 24 1 0.9644 -2.0650 -1.7391 25 1 2.0922 -4.0094 0.3261 26 1 1.3220 -4.4619 -1.2137 27 1 3.7930 -4.4646 -1.4197 28 1 2.1818 -2.6447 -3.0387 29 1 5.3113 -4.3446 -2.4499 30 1 6.9848 -4.8107 -4.1935 31 1 6.5767 -4.1029 -6.5148 32 1 2.8132 -2.4605 -5.3657 33 1 4.2561 -2.7605 0.3204 34 1 5.0274 -2.3236 -1.2228 35 1 3.1279 -0.8157 -1.7451 36 1 3.8987 -0.3633 -0.2058 RHF calculation, no. of doubly occupied orbitals= 60 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=WATER REAL300014426675.mol2 37 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 11:58:56 Heat of formation + Delta-G solvation = 222.286347 kcal Electronic energy + Delta-G solvation = -28825.145677 eV Core-core repulsion = 23702.788073 eV Total energy + Delta-G solvation = -5122.357605 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 312.112 amu Computer time = 10.28 seconds Orbital eigenvalues (eV) -43.24997 -42.73378 -42.55933 -42.36487 -42.19306 -41.98775 -40.59310 -39.08061 -36.24065 -35.01695 -33.02646 -32.05472 -31.65926 -30.02454 -25.18231 -24.47958 -23.52205 -23.48973 -20.74410 -19.90527 -19.34723 -18.27061 -17.41827 -17.07032 -16.48673 -16.30230 -15.84038 -15.61828 -15.53385 -15.09475 -14.92954 -14.51272 -14.00016 -13.89593 -13.74409 -13.60723 -13.58111 -13.20247 -13.14069 -13.05538 -12.98393 -12.76276 -12.66297 -12.53482 -12.44269 -12.24985 -12.10515 -12.05532 -11.82137 -11.78147 -11.42402 -11.41528 -11.06165 -10.93513 -10.88373 -10.43774 -10.38453 -10.29853 -9.46029 -8.76592 -5.11162 -4.04063 -2.55751 -0.75461 -0.57774 0.99214 1.59795 2.46313 2.65245 2.74238 3.02708 3.18547 3.26589 3.41667 3.57849 3.77876 3.98023 4.05594 4.12235 4.14988 4.25443 4.35052 4.41700 4.45588 4.51427 4.54837 4.62126 4.79334 4.89617 5.03705 5.05857 5.16805 5.20616 5.21689 5.26581 5.49669 5.54993 8.07203 8.31414 Molecular weight = 312.11amu Principal moments of inertia in cm(-1) A = 0.018066 B = 0.003951 C = 0.003612 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1549.485299 B = 7085.621890 C = 7750.500827 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.748 6.748 2 C 0.452 3.548 3 O -0.748 6.748 4 C -0.141 4.141 5 C -0.106 4.106 6 C -0.119 4.119 7 C 0.107 3.893 8 N -0.539 5.539 9 C 0.320 3.680 10 C -0.054 4.054 11 C -0.010 4.010 12 C 0.007 3.993 13 C 0.389 3.611 14 F -0.156 7.156 15 F -0.329 7.329 16 F -0.384 7.384 17 F -0.332 7.332 18 F -0.426 7.426 19 C -0.197 4.197 20 C -0.122 4.122 21 C -0.104 4.104 22 H 0.089 0.911 23 H 0.049 0.951 24 H 0.035 0.965 25 H 0.125 0.875 26 H 0.104 0.896 27 H 0.202 0.798 28 H 0.426 0.574 29 H 0.259 0.741 30 H 0.271 0.729 31 H 0.197 0.803 32 H 0.159 0.841 33 H 0.127 0.873 34 H 0.117 0.883 35 H 0.031 0.969 36 H 0.047 0.953 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.183 -26.533 11.957 34.316 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 O -0.667 6.667 2 C 0.293 3.707 3 O -0.667 6.667 4 C -0.161 4.161 5 C -0.144 4.144 6 C -0.156 4.156 7 C 0.007 3.993 8 N -0.156 5.156 9 C 0.188 3.812 10 C -0.073 4.073 11 C -0.029 4.029 12 C -0.016 4.016 13 C 0.377 3.623 14 F -0.156 7.156 15 F -0.327 7.327 16 F -0.375 7.375 17 F -0.322 7.322 18 F -0.423 7.423 19 C -0.219 4.219 20 C -0.159 4.159 21 C -0.142 4.142 22 H 0.107 0.893 23 H 0.068 0.932 24 H 0.054 0.946 25 H 0.143 0.857 26 H 0.123 0.877 27 H 0.219 0.781 28 H 0.267 0.733 29 H 0.275 0.725 30 H 0.286 0.714 31 H 0.214 0.786 32 H 0.177 0.823 33 H 0.145 0.855 34 H 0.135 0.865 35 H 0.050 0.950 36 H 0.066 0.934 Dipole moment (debyes) X Y Z Total from point charges 17.848 -26.225 12.062 33.938 hybrid contribution -2.041 2.290 -2.244 3.801 sum 15.807 -23.935 9.817 30.317 Atomic orbital electron populations 1.90584 1.20865 1.91904 1.63367 1.19870 0.86259 0.89769 0.74824 1.90589 1.74419 1.38379 1.63321 1.21871 0.97051 0.95863 1.01298 1.21353 0.99046 0.95293 0.98678 1.22022 0.93831 0.95302 1.04416 1.22891 0.99744 1.01922 0.74770 1.47596 1.17332 1.41231 1.09430 1.18516 0.90471 0.89125 0.83116 1.23057 0.87262 0.90447 1.06545 1.22623 1.03000 0.94663 0.82605 1.23587 0.89501 0.87362 1.01148 1.25859 0.95106 0.95476 0.45810 1.99949 1.89286 1.96305 1.30070 1.99890 1.43476 1.98954 1.90352 1.99928 1.48004 1.95612 1.94003 1.99917 1.70367 1.89741 1.72203 1.99926 1.79735 1.95848 1.66782 1.21355 1.05409 1.05539 0.89626 1.22366 0.98081 0.90729 1.04768 1.21332 0.94721 0.99544 0.98566 0.89324 0.93242 0.94607 0.85676 0.87739 0.78123 0.73340 0.72473 0.71373 0.78610 0.82336 0.85481 0.86480 0.94996 0.93444 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 233. 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 O -0.75 -50.39 17.07 19.05 0.33 -50.06 16 2 C 0.45 26.64 7.55 71.23 0.54 27.17 16 3 O -0.75 -50.57 17.08 19.04 0.33 -50.24 16 4 C -0.14 -4.81 2.65 -11.54 -0.03 -4.84 16 5 C -0.11 -2.58 4.63 30.60 0.14 -2.44 16 6 C -0.12 -0.50 5.61 30.60 0.17 -0.33 16 7 C 0.11 -0.41 2.48 44.99 0.11 -0.30 16 8 N -0.54 -1.14 4.40 -318.96 -1.40 -2.55 16 9 C 0.32 0.40 6.64 38.22 0.25 0.66 16 10 C -0.05 0.66 8.86 22.40 0.20 0.86 16 11 C -0.01 0.11 10.04 22.25 0.22 0.33 16 12 C 0.01 0.06 8.62 22.29 0.19 0.25 16 13 C 0.39 10.27 4.82 22.25 0.11 10.38 16 14 F -0.16 -10.22 16.68 44.97 0.75 -9.47 16 15 F -0.33 -17.29 15.31 44.97 0.69 -16.60 16 16 F -0.38 -21.96 15.30 44.97 0.69 -21.27 16 17 F -0.33 -16.93 15.32 44.97 0.69 -16.24 16 18 F -0.43 -25.58 15.31 44.97 0.69 -24.89 16 19 C -0.20 -3.63 8.47 22.40 0.19 -3.45 16 20 C -0.12 -0.24 5.56 30.61 0.17 -0.07 16 21 C -0.10 -2.51 4.65 30.61 0.14 -2.37 16 22 H 0.09 2.70 8.14 -2.38 -0.02 2.68 16 23 H 0.05 1.54 7.85 -2.39 -0.02 1.52 16 24 H 0.04 0.95 6.51 -2.39 -0.02 0.94 16 25 H 0.13 0.05 8.14 -2.39 -0.02 0.03 16 26 H 0.10 0.05 8.14 -2.39 -0.02 0.03 16 27 H 0.20 -3.85 6.47 -2.39 -0.02 -3.86 16 28 H 0.43 3.69 6.88 -92.71 -0.64 3.05 16 29 H 0.26 -6.70 6.14 -2.91 -0.02 -6.72 16 30 H 0.27 -6.40 8.06 -2.91 -0.02 -6.43 16 31 H 0.20 2.01 7.39 -2.91 -0.02 1.99 16 32 H 0.16 4.31 7.39 -2.91 -0.02 4.29 16 33 H 0.13 -0.28 8.14 -2.38 -0.02 -0.30 16 34 H 0.12 -0.64 7.75 -2.39 -0.02 -0.66 16 35 H 0.03 0.89 7.61 -2.39 -0.02 0.87 16 36 H 0.05 1.47 7.85 -2.39 -0.02 1.45 16 Total: -1.00 -170.84 309.50 4.25 -166.58 By element: Atomic # 1 Polarization: -0.21 SS G_CDS: -0.90 Total: -1.12 kcal Atomic # 6 Polarization: 23.46 SS G_CDS: 2.41 Total: 25.86 kcal Atomic # 7 Polarization: -1.14 SS G_CDS: -1.40 Total: -2.55 kcal Atomic # 8 Polarization: -100.96 SS G_CDS: 0.65 Total: -100.31 kcal Atomic # 9 Polarization: -91.98 SS G_CDS: 3.50 Total: -88.48 kcal Total: -170.84 4.25 -166.58 kcal The number of atoms in the molecule is 36 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. REAL300014426675.mol2 37 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 388.869 kcal (2) G-P(sol) polarization free energy of solvation -170.836 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.033 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.253 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -166.583 kcal (6) G-S(sol) free energy of system = (1) + (5) 222.286 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.28 seconds