Wall clock time and date at job start Mon Jan 13 2020 15:34:52 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 1.21551 * 1 3 3 C 1.47850 * 120.00044 * 2 1 4 4 C 1.39571 * 120.14574 * 218.54101 * 3 2 1 5 5 C 1.37951 * 119.85584 * 180.02562 * 4 3 2 6 6 C 1.38362 * 120.14126 * 0.02562 * 5 4 3 7 Xx 1.81004 * 119.85046 * 179.97438 * 6 5 4 8 7 F 7.66767 * 120.00294 * 0.02562 * 2 1 3 9 8 F 1.61000 * 89.99883 * 134.99825 * 7 6 5 10 9 F 1.61000 * 90.00117 * 314.99825 * 7 6 5 11 10 F 1.61003 * 90.00046 * 224.99788 * 7 6 5 12 11 F 1.61001 * 90.00245 * 44.99979 * 7 6 5 13 12 C 1.38356 * 120.29619 * 359.97384 * 6 5 4 14 13 C 1.37957 * 120.14089 * 359.72303 * 13 6 5 15 14 N 1.34777 * 120.00053 * 179.72594 * 2 1 3 16 15 C 1.47079 * 120.88311 * 186.09700 * 15 2 1 17 16 C 1.53234 * 108.52371 * 128.81826 * 16 15 2 18 17 N 1.46896 * 109.34274 * 53.83224 * 17 16 15 19 18 C 1.46895 * 111.00291 * 172.75053 * 18 17 16 20 19 C 1.50697 * 109.47149 * 190.00053 * 19 18 17 21 20 N 1.32104 * 126.53449 * 270.31060 * 20 19 18 22 21 N 1.28935 * 107.64775 * 179.97438 * 21 20 19 23 22 N 1.28795 * 108.88985 * 359.97438 * 22 21 20 24 23 N 1.28944 * 108.89239 * 359.74945 * 23 22 21 25 24 C 1.46901 * 111.26350 * 296.89857 * 18 17 16 26 25 C 1.47081 * 120.88227 * 5.81841 * 15 2 1 27 26 H 1.08002 * 120.07336 * 359.97438 * 4 3 2 28 27 H 1.08001 * 119.92991 * 179.97438 * 5 4 3 29 28 H 1.08002 * 119.92950 * 179.97438 * 13 6 5 30 29 H 1.07999 * 120.07488 * 179.97438 * 14 13 6 31 30 H 1.09001 * 109.63011 * 248.52894 * 16 15 2 32 31 H 1.09010 * 109.62631 * 9.10421 * 16 15 2 33 32 H 1.09007 * 109.49456 * 173.79222 * 17 16 15 34 33 H 1.09004 * 109.49057 * 293.87174 * 17 16 15 35 34 H 1.09003 * 109.46649 * 309.99755 * 19 18 17 36 35 H 1.08996 * 109.47421 * 69.99828 * 19 18 17 37 36 H 1.09004 * 109.49188 * 183.06696 * 25 18 17 38 37 H 1.09002 * 109.49330 * 303.13706 * 25 18 17 39 38 H 1.08998 * 109.71565 * 351.03194 * 26 15 2 40 39 H 1.09000 * 109.29469 * 111.45626 * 26 15 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 1.2155 0.0000 0.0000 3 6 1.9548 1.2804 0.0000 4 6 3.1228 1.4154 -0.7520 5 6 3.8081 2.6126 -0.7472 6 6 3.3402 3.6781 0.0013 7 9 5.0497 6.6402 0.0030 8 9 2.8609 6.0458 -0.1781 9 9 5.6310 4.4445 0.1828 10 9 4.0893 5.3346 1.6023 11 9 4.4027 5.1558 -1.5975 12 6 2.1830 3.5509 0.7490 13 6 1.4848 2.3611 0.7480 14 7 1.8894 -1.1672 0.0056 15 6 3.3538 -1.1928 0.1398 16 6 3.7227 -2.1655 1.2648 17 7 3.1001 -3.4702 1.0036 18 6 3.5667 -4.4781 1.9648 19 6 3.1063 -5.8437 1.5241 20 7 1.9699 -6.4335 1.8495 21 7 1.9493 -7.5870 1.2739 22 7 3.0362 -7.7357 0.5991 23 7 3.7591 -6.6764 0.7331 24 6 1.6344 -3.3724 1.0130 25 6 1.1793 -2.4495 -0.1163 26 1 3.4897 0.5841 -1.3357 27 1 4.7123 2.7183 -1.3284 28 1 1.8233 4.3863 1.3315 29 1 0.5819 2.2629 1.3323 30 1 3.8015 -1.5282 -0.7957 31 1 3.7165 -0.1945 0.3852 32 1 4.8059 -2.2810 1.3053 33 1 3.3623 -1.7746 2.2164 34 1 4.6556 -4.4593 2.0112 35 1 3.1572 -4.2573 2.9505 36 1 1.2029 -4.3633 0.8709 37 1 1.3031 -2.9648 1.9681 38 1 0.1046 -2.2831 -0.0426 39 1 1.4174 -2.9030 -1.0784 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=WATER REAL300019948322.mol2 40 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 15:34:52 Heat of formation + Delta-G solvation = 414.484817 kcal Electronic energy + Delta-G solvation = -34990.195670 eV Core-core repulsion = 29171.971394 eV Total energy + Delta-G solvation = -5818.224276 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 365.120 amu Computer time = 17.42 seconds Orbital eigenvalues (eV) -44.33754 -44.19067 -44.14405 -44.04913 -43.49460 -43.30447 -42.13227 -40.36533 -39.06083 -36.13403 -33.42389 -32.95580 -32.82570 -32.38573 -31.66006 -29.18764 -26.26405 -25.23952 -24.57659 -24.15768 -22.88825 -22.36030 -21.50317 -20.63538 -18.87656 -17.86201 -17.12612 -16.79884 -16.71173 -16.53134 -16.21787 -16.21539 -15.98058 -15.41948 -15.31312 -15.25325 -15.17841 -15.02731 -14.89328 -14.70173 -14.43424 -14.21157 -14.12617 -14.11684 -14.08468 -13.93083 -13.85654 -13.76990 -13.60193 -13.56745 -13.43136 -13.12122 -12.92394 -12.51831 -12.29989 -12.25182 -12.21581 -12.04415 -11.88327 -11.36152 -11.35049 -11.18663 -10.91441 -10.79902 -10.62339 -10.61224 -9.97980 -9.95728 -9.26347 -5.20879 -4.74908 -3.23276 -1.15124 -0.55838 1.17903 1.55990 1.92841 2.10819 2.20549 2.58337 2.88814 2.90443 3.09137 3.28200 3.31745 3.70426 3.80945 3.94147 4.02278 4.07078 4.15342 4.18276 4.27228 4.32961 4.37528 4.42351 4.49686 4.58222 4.63815 4.66967 4.77668 4.81493 4.89064 5.03254 5.23760 5.38327 5.69363 5.85256 5.97375 6.15828 6.23380 6.36519 6.79287 9.09158 Molecular weight = 365.12amu Principal moments of inertia in cm(-1) A = 0.021455 B = 0.002122 C = 0.002028 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1304.762080 B =13192.259325 C =13802.845589 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.557 6.557 2 C 0.566 3.434 3 C -0.107 4.107 4 C -0.013 4.013 5 C -0.101 4.101 6 C 0.353 3.647 7 F -0.215 7.215 8 F -0.163 7.163 9 F -0.153 7.153 10 F -0.160 7.160 11 F -0.159 7.159 12 C -0.104 4.104 13 C 0.008 3.992 14 N -0.596 5.596 15 C 0.096 3.904 16 C 0.035 3.965 17 N -0.540 5.540 18 C 0.180 3.820 19 C 0.073 3.927 20 N -0.405 5.405 21 N -0.223 5.223 22 N -0.224 5.224 23 N -0.396 5.396 24 C 0.051 3.949 25 C 0.131 3.869 26 H 0.217 0.783 27 H 0.202 0.798 28 H 0.195 0.805 29 H 0.202 0.798 30 H 0.106 0.894 31 H 0.131 0.869 32 H 0.114 0.886 33 H 0.046 0.954 34 H 0.102 0.898 35 H 0.049 0.951 36 H 0.055 0.945 37 H 0.036 0.964 38 H 0.091 0.909 39 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.983 24.366 -2.094 24.475 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 -0.436 6.436 2 C 0.354 3.646 3 C -0.110 4.110 4 C -0.030 4.030 5 C -0.118 4.118 6 C 0.348 3.652 7 F -0.215 7.215 8 F -0.161 7.161 9 F -0.152 7.152 10 F -0.158 7.158 11 F -0.158 7.158 12 C -0.122 4.122 13 C -0.010 4.010 14 N -0.328 5.328 15 C -0.025 4.025 16 C -0.093 4.093 17 N -0.266 5.266 18 C 0.049 3.951 19 C -0.211 4.211 20 N -0.270 5.270 21 N -0.215 5.215 22 N -0.216 5.216 23 N -0.260 5.260 24 C -0.078 4.078 25 C 0.008 3.992 26 H 0.233 0.767 27 H 0.219 0.781 28 H 0.212 0.788 29 H 0.218 0.782 30 H 0.124 0.876 31 H 0.149 0.851 32 H 0.132 0.868 33 H 0.064 0.936 34 H 0.120 0.880 35 H 0.067 0.933 36 H 0.074 0.926 37 H 0.055 0.945 38 H 0.110 0.890 39 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges 0.139 23.145 -2.883 23.324 hybrid contribution 0.520 1.615 1.155 2.052 sum 0.659 24.760 -1.728 24.828 Atomic orbital electron populations 1.90878 1.14502 1.87113 1.51095 1.18074 0.86570 0.83304 0.76686 1.20393 0.96214 0.94771 0.99665 1.22048 0.90609 0.93475 0.96862 1.21906 1.04914 0.85640 0.99326 1.27913 0.83706 0.48667 1.04918 2.00000 1.62245 1.89611 1.69619 1.99919 1.35375 1.93054 1.87799 1.99919 1.61482 1.66490 1.87302 1.99919 1.68616 1.98187 1.49117 1.99919 1.87026 1.80065 1.48745 1.21825 0.90128 1.00505 0.99702 1.21556 0.98386 0.84829 0.96244 1.48177 1.09111 1.05071 1.70434 1.22643 0.77624 1.01488 1.00731 1.22693 1.01624 0.87262 0.97727 1.61766 1.06412 1.07398 1.51024 1.19854 1.00162 0.82701 0.92366 1.25961 0.92376 1.00752 1.01986 1.74556 1.22645 1.04058 1.25711 1.77903 1.18636 1.12827 1.12108 1.77925 1.01608 1.19793 1.22254 1.74556 1.30148 1.00878 1.20451 1.22204 0.88547 0.99360 0.97710 1.21476 0.97574 0.81716 0.98409 0.76705 0.78109 0.78812 0.78150 0.87571 0.85144 0.86765 0.93591 0.87950 0.93290 0.92619 0.94548 0.89041 0.90473 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 272. 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 -0.56 -11.87 16.35 -3.87 -0.06 -11.94 16 2 C 0.57 7.23 7.35 86.79 0.64 7.87 16 3 C -0.11 -0.45 5.16 -20.09 -0.10 -0.55 16 4 C -0.01 0.01 7.41 22.52 0.17 0.17 16 5 C -0.10 -0.25 8.60 22.23 0.19 -0.06 16 6 C 0.35 3.26 4.83 22.33 0.11 3.37 16 7 F -0.21 -7.44 16.66 44.97 0.75 -6.69 16 8 F -0.16 -4.04 15.29 44.97 0.69 -3.35 16 9 F -0.15 -3.61 15.30 44.97 0.69 -2.92 16 10 F -0.16 -3.89 15.30 44.97 0.69 -3.20 16 11 F -0.16 -3.83 15.30 44.97 0.69 -3.14 16 12 C -0.10 -0.46 8.60 22.23 0.19 -0.27 16 13 C 0.01 0.02 9.63 22.53 0.22 0.23 16 14 N -0.60 -8.24 3.02 -822.23 -2.48 -10.72 16 15 C 0.10 0.74 4.98 86.35 0.43 1.17 16 16 C 0.03 0.51 5.62 86.38 0.49 0.99 16 17 N -0.54 -14.81 4.62 -900.77 -4.16 -18.98 16 18 C 0.18 6.21 5.59 85.56 0.48 6.69 16 19 C 0.07 3.63 6.98 138.58 0.97 4.60 16 20 N -0.40 -22.68 11.51 -51.29 -0.59 -23.27 16 21 N -0.22 -13.62 13.47 37.02 0.50 -13.12 16 22 N -0.22 -13.71 13.47 37.02 0.50 -13.21 16 23 N -0.40 -22.39 12.43 -51.29 -0.64 -23.03 16 24 C 0.05 1.48 5.45 86.23 0.47 1.95 16 25 C 0.13 2.91 6.58 86.19 0.57 3.48 16 26 H 0.22 -1.27 6.41 -2.91 -0.02 -1.29 16 27 H 0.20 0.10 7.38 -2.91 -0.02 0.08 16 28 H 0.20 0.64 7.38 -2.91 -0.02 0.62 16 29 H 0.20 -0.04 8.05 -2.91 -0.02 -0.06 16 30 H 0.11 0.60 8.03 -2.39 -0.02 0.58 16 31 H 0.13 -0.06 4.87 -2.38 -0.01 -0.07 16 32 H 0.11 1.26 7.99 -2.38 -0.02 1.25 16 33 H 0.05 0.65 8.14 -2.39 -0.02 0.63 16 34 H 0.10 3.12 7.97 -2.39 -0.02 3.10 16 35 H 0.05 1.61 8.12 -2.39 -0.02 1.59 16 36 H 0.06 2.21 6.37 -2.38 -0.02 2.19 16 37 H 0.04 1.04 8.14 -2.39 -0.02 1.02 16 38 H 0.09 2.17 7.05 -2.39 -0.02 2.15 16 39 H 0.08 1.79 8.14 -2.39 -0.02 1.77 16 Total: -1.00 -91.48 343.55 1.11 -90.37 By element: Atomic # 1 Polarization: 13.81 SS G_CDS: -0.26 Total: 13.55 kcal Atomic # 6 Polarization: 24.84 SS G_CDS: 4.81 Total: 29.64 kcal Atomic # 7 Polarization: -95.45 SS G_CDS: -6.87 Total: -102.32 kcal Atomic # 8 Polarization: -11.87 SS G_CDS: -0.06 Total: -11.94 kcal Atomic # 9 Polarization: -22.80 SS G_CDS: 3.50 Total: -19.30 kcal Total: -91.48 1.11 -90.37 kcal The number of atoms in the molecule is 39 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. REAL300019948322.mol2 40 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 504.855 kcal (2) G-P(sol) polarization free energy of solvation -91.477 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 413.378 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.107 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -90.370 kcal (6) G-S(sol) free energy of system = (1) + (5) 414.485 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.42 seconds