Wall clock time and date at job start Mon Jan 13 2020 17:57:59 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 1.21925 * 1 3 3 O 1.21922 * 120.00220 * 2 1 4 4 C 1.50701 * 119.99909 * 179.71483 * 2 1 3 5 5 C 1.54264 * 110.03504 * 318.27018 * 4 2 1 6 6 C 1.54892 * 104.19773 * 142.89287 * 5 4 2 7 7 C 1.54883 * 102.74823 * 322.05870 * 6 5 4 8 8 C 1.53872 * 110.03183 * 75.43768 * 4 2 1 9 9 C 1.50703 * 110.03306 * 359.97438 * 8 4 2 10 10 O 1.21292 * 119.99874 * 277.21306 * 9 8 4 11 11 N 1.34776 * 120.00232 * 97.21202 * 9 8 4 12 12 C 1.39917 * 120.00226 * 184.28040 * 11 9 8 13 13 C 1.38853 * 120.07462 * 145.08718 * 12 11 9 14 14 C 1.38125 * 119.93319 * 180.02562 * 13 12 11 15 15 C 1.38266 * 120.07172 * 0.02562 * 14 13 12 16 16 C 1.38299 * 120.13743 * 0.02562 * 15 14 13 17 Xx 1.81004 * 119.96293 * 179.97438 * 16 15 14 18 17 F 8.36728 * 52.36764 * 271.00413 * 2 1 3 19 18 F 1.60994 * 89.99913 * 315.00143 * 17 16 15 20 19 F 1.61006 * 89.99907 * 134.99979 * 17 16 15 21 20 F 1.61003 * 89.99909 * 45.00229 * 17 16 15 22 21 F 1.60999 * 89.99911 * 224.99789 * 17 16 15 23 22 C 1.38093 * 120.07395 * 359.67615 * 16 15 14 24 23 H 1.09002 * 110.01644 * 196.82424 * 4 2 1 25 24 H 1.08999 * 110.48399 * 261.57448 * 5 4 2 26 25 H 1.09000 * 110.48766 * 24.21324 * 5 4 2 27 26 H 1.09004 * 110.75336 * 80.37305 * 6 5 4 28 27 H 1.09002 * 110.75609 * 203.74344 * 6 5 4 29 28 H 1.08998 * 110.48665 * 156.61819 * 7 6 5 30 29 H 1.09001 * 110.48912 * 279.26597 * 7 6 5 31 30 H 1.09000 * 110.03579 * 121.42988 * 8 4 2 32 31 H 0.96999 * 119.99667 * 4.27279 * 11 9 8 33 32 H 1.08005 * 120.03266 * 359.97438 * 13 12 11 34 33 H 1.08006 * 119.96683 * 180.02562 * 14 13 12 35 34 H 1.07994 * 119.92762 * 179.97438 * 15 14 13 36 35 H 1.07996 * 120.03798 * 179.97438 * 23 16 15 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0065 5 6 1.3003 -2.2988 0.9761 6 6 1.4402 -3.6709 0.2713 7 6 1.2196 -3.3135 -1.2195 8 6 1.9215 -1.9503 -1.3895 9 6 1.1331 -1.0783 -2.3325 10 8 -0.0779 -1.1442 -2.3501 11 7 1.7736 -0.2255 -3.1564 12 6 1.0401 0.6475 -3.9674 13 6 1.5259 1.9199 -4.2376 14 6 0.7992 2.7795 -5.0382 15 6 -0.4111 2.3743 -5.5699 16 6 -0.8982 1.1080 -5.3019 17 9 -3.8897 0.1161 -6.6254 18 9 -3.1333 1.9970 -5.5883 19 9 -1.8336 -0.8316 -6.4116 20 9 -2.0575 1.1939 -7.4272 21 9 -2.9094 -0.0285 -4.5726 22 6 -0.1736 0.2417 -4.5073 23 1 3.0083 -1.1366 0.3021 24 1 1.8197 -2.3073 1.9344 25 1 0.2490 -2.0458 1.1133 26 1 2.4366 -4.0848 0.4260 27 1 0.6744 -4.3640 0.6198 28 1 1.6801 -4.0626 -1.8635 29 1 0.1553 -3.2243 -1.4370 30 1 2.9321 -2.0957 -1.7710 31 1 2.7430 -0.2167 -3.1870 32 1 2.4707 2.2375 -3.8216 33 1 1.1768 3.7692 -5.2491 34 1 -0.9775 3.0484 -6.1952 35 1 -0.5547 -0.7469 -4.2980 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300000674700.mol2 36 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 17:57:59 Heat of formation + Delta-G solvation = 239.621541 kcal Electronic energy + Delta-G solvation = -31457.690825 eV Core-core repulsion = 26044.714217 eV Total energy + Delta-G solvation = -5412.976608 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 326.095 amu Computer time = 13.39 seconds Orbital eigenvalues (eV) -44.47273 -42.26907 -41.17996 -40.52407 -40.17314 -40.12346 -40.02666 -39.96443 -39.29645 -38.87042 -36.52018 -32.26162 -31.80969 -31.51608 -30.18064 -25.43912 -24.41862 -23.59664 -22.64803 -22.32603 -21.42794 -20.08518 -19.56798 -19.15802 -18.36339 -17.94844 -17.47908 -17.15469 -16.68804 -16.18951 -15.69947 -15.43380 -14.90668 -14.38840 -14.37193 -14.15080 -13.74224 -13.65988 -13.51866 -13.14228 -12.96686 -12.78837 -12.37039 -12.16365 -11.85442 -11.79227 -11.68699 -11.46708 -11.08423 -10.90098 -10.84097 -10.67684 -10.40009 -10.20898 -9.95398 -9.87271 -9.61418 -9.60068 -9.32201 -9.29759 -9.21361 -8.23997 -5.91515 -2.75469 -0.90730 -0.70441 -0.28605 0.08762 0.30438 0.67643 1.29087 2.04554 2.25479 2.43957 2.75228 3.08651 3.33810 3.54115 3.56201 3.66615 3.70001 3.79528 3.84843 3.94101 4.04465 4.06213 4.16927 4.22329 4.56523 4.65393 4.69906 4.76136 4.85396 5.02686 5.10029 5.14316 5.25384 5.59235 5.63223 5.84418 6.64546 Molecular weight = 326.10amu Principal moments of inertia in cm(-1) A = 0.017082 B = 0.004619 C = 0.004187 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1638.803988 B = 6059.853891 C = 6685.587596 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.206 6.206 2 C 0.512 3.488 3 O -0.146 6.146 4 C 0.080 3.920 5 C -0.155 4.155 6 C -0.097 4.097 7 C -0.150 4.150 8 C -0.105 4.105 9 C 0.455 3.545 10 O -0.495 6.495 11 N -0.610 5.610 12 C 0.163 3.837 13 C -0.103 4.103 14 C -0.043 4.043 15 C -0.178 4.178 16 C 0.443 3.557 17 F -0.358 7.358 18 F -0.604 7.604 19 F -0.580 7.580 20 F -0.575 7.575 21 F -0.583 7.583 22 C -0.169 4.169 23 H 0.335 0.665 24 H 0.197 0.803 25 H 0.109 0.891 26 H 0.152 0.848 27 H 0.095 0.905 28 H 0.125 0.875 29 H 0.046 0.954 30 H 0.276 0.724 31 H 0.460 0.540 32 H 0.250 0.750 33 H 0.221 0.779 34 H 0.112 0.888 35 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 52.092 -10.236 47.206 71.040 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 -0.104 6.104 2 C 0.317 3.683 3 O -0.046 6.046 4 C 0.063 3.937 5 C -0.190 4.190 6 C -0.134 4.134 7 C -0.188 4.188 8 C -0.124 4.124 9 C 0.239 3.761 10 O -0.368 6.368 11 N -0.264 5.264 12 C 0.068 3.932 13 C -0.122 4.122 14 C -0.061 4.061 15 C -0.197 4.197 16 C 0.433 3.567 17 F -0.358 7.358 18 F -0.601 7.601 19 F -0.577 7.577 20 F -0.573 7.573 21 F -0.580 7.580 22 C -0.189 4.189 23 H 0.349 0.651 24 H 0.214 0.786 25 H 0.127 0.873 26 H 0.170 0.830 27 H 0.113 0.887 28 H 0.144 0.856 29 H 0.065 0.935 30 H 0.291 0.709 31 H 0.307 0.693 32 H 0.266 0.734 33 H 0.238 0.762 34 H 0.130 0.870 35 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 50.960 -9.857 47.239 70.182 hybrid contribution -3.741 -0.348 -2.140 4.324 sum 47.219 -10.205 45.099 66.088 Atomic orbital electron populations 1.91694 1.09834 1.44985 1.63919 1.23718 0.87556 0.84643 0.72415 1.91449 1.56710 0.90630 1.65817 1.29122 0.98894 0.65321 1.00405 1.24264 1.04562 0.89801 1.00401 1.22943 1.07973 0.93000 0.89465 1.22995 1.01426 0.92865 1.01471 1.23930 1.06086 0.92930 0.89404 1.22098 0.88624 0.81491 0.83864 1.91275 1.16873 1.63311 1.65364 1.43087 1.11679 1.35125 1.36487 1.17138 0.88703 0.92307 0.95006 1.21850 1.03610 0.87773 0.98926 1.21703 0.86729 1.03282 0.94342 1.22033 0.99488 0.93624 1.04528 1.24727 0.52213 0.90914 0.88814 2.00000 1.81884 1.93445 1.60460 1.99883 1.94214 1.84576 1.81444 1.99875 1.77787 1.87087 1.92996 1.99877 1.79853 1.99511 1.78066 1.99876 1.95875 1.97507 1.64747 1.21417 0.96556 1.02119 0.98820 0.65144 0.78579 0.87348 0.82962 0.88658 0.85635 0.93488 0.70891 0.69304 0.73415 0.76241 0.87019 0.85821 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 316. 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 -0.21 -1.15 15.25 25.12 0.38 -0.77 16 2 C 0.51 -5.41 5.37 71.24 0.38 -5.02 16 3 O -0.15 1.68 18.00 19.05 0.34 2.03 16 4 C 0.08 -2.10 3.35 -10.82 -0.04 -2.14 16 5 C -0.15 3.72 6.32 31.67 0.20 3.92 16 6 C -0.10 1.94 6.91 31.88 0.22 2.16 16 7 C -0.15 1.33 6.32 31.67 0.20 1.53 16 8 C -0.10 1.71 3.30 -10.81 -0.04 1.67 16 9 C 0.45 3.65 4.81 87.66 0.42 4.07 16 10 O -0.49 -15.19 11.81 15.78 0.19 -15.00 16 11 N -0.61 -4.07 5.34 -303.50 -1.62 -5.69 16 12 C 0.16 4.68 6.30 38.16 0.24 4.92 16 13 C -0.10 -1.92 9.97 22.39 0.22 -1.70 16 14 C -0.04 -1.38 10.04 22.25 0.22 -1.16 16 15 C -0.18 -11.10 8.62 22.29 0.19 -10.91 16 16 C 0.44 35.30 4.82 22.25 0.11 35.40 16 17 F -0.36 -45.61 16.65 44.97 0.75 -44.86 16 18 F -0.60 -70.81 15.31 44.97 0.69 -70.12 16 19 F -0.58 -66.62 15.29 44.97 0.69 -65.93 16 20 F -0.58 -67.04 15.29 44.97 0.69 -66.35 16 21 F -0.58 -67.32 15.33 44.97 0.69 -66.63 16 22 C -0.17 -10.11 7.27 22.39 0.16 -9.95 16 23 H 0.33 -15.42 8.14 -2.39 -0.02 -15.44 16 24 H 0.20 -6.73 8.14 -2.39 -0.02 -6.75 16 25 H 0.11 -1.64 7.10 -2.39 -0.02 -1.66 16 26 H 0.15 -4.41 8.14 -2.39 -0.02 -4.43 16 27 H 0.09 -1.38 8.14 -2.39 -0.02 -1.40 16 28 H 0.13 -1.32 8.14 -2.39 -0.02 -1.33 16 29 H 0.05 0.34 6.94 -2.39 -0.02 0.32 16 30 H 0.28 -9.05 8.10 -2.39 -0.02 -9.07 16 31 H 0.46 -5.26 8.79 -92.71 -0.82 -6.08 16 32 H 0.25 -0.59 8.06 -2.91 -0.02 -0.62 16 33 H 0.22 3.97 8.06 -2.91 -0.02 3.94 16 34 H 0.11 8.11 7.39 -2.91 -0.02 8.08 16 35 H 0.12 8.72 5.56 -2.91 -0.02 8.70 16 Total: -1.00 -340.49 312.36 4.25 -336.24 By element: Atomic # 1 Polarization: -24.67 SS G_CDS: -1.05 Total: -25.72 kcal Atomic # 6 Polarization: 20.31 SS G_CDS: 2.50 Total: 22.81 kcal Atomic # 7 Polarization: -4.07 SS G_CDS: -1.62 Total: -5.69 kcal Atomic # 8 Polarization: -14.66 SS G_CDS: 0.91 Total: -13.74 kcal Atomic # 9 Polarization: -317.40 SS G_CDS: 3.50 Total: -313.90 kcal Total: -340.49 4.25 -336.24 kcal The number of atoms in the molecule is 35 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. REAL300000674700.mol2 36 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 575.866 kcal (2) G-P(sol) polarization free energy of solvation -340.490 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 235.376 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.246 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -336.245 kcal (6) G-S(sol) free energy of system = (1) + (5) 239.622 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.39 seconds