Wall clock time and date at job start Mon Jan 13 2020 19:56:13 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 1.21556 * 1 3 3 C 1.47845 * 119.99989 * 2 1 4 4 C 1.39577 * 120.14422 * 221.31115 * 3 2 1 5 5 C 1.37952 * 119.85415 * 180.02562 * 4 3 2 6 6 C 1.38362 * 120.14610 * 0.02562 * 5 4 3 7 Xx 1.80997 * 119.85764 * 180.02562 * 6 5 4 8 7 F 7.66761 * 120.00375 * 0.02562 * 2 1 3 9 8 F 1.60998 * 90.00197 * 135.00276 * 7 6 5 10 9 F 1.60998 * 89.99803 * 315.00276 * 7 6 5 11 10 F 1.60997 * 90.00072 * 225.00079 * 7 6 5 12 11 F 1.61006 * 89.99943 * 45.00198 * 7 6 5 13 12 C 1.38359 * 120.28983 * 359.97438 * 6 5 4 14 13 C 1.37966 * 120.14718 * 359.72156 * 13 6 5 15 14 N 1.34785 * 119.99912 * 179.72069 * 2 1 3 16 15 C 1.46923 * 120.62707 * 6.11664 * 15 2 1 17 16 C 1.53198 * 108.77023 * 233.58026 * 16 15 2 18 17 C 1.53035 * 109.31373 * 305.36549 * 17 16 15 19 18 C 1.53039 * 109.53505 * 61.37049 * 18 17 16 20 19 C 1.53006 * 109.49633 * 178.68406 * 19 18 17 21 20 C 1.50696 * 109.47133 * 184.99750 * 20 19 18 22 21 N 1.32105 * 126.53563 * 270.30853 * 21 20 19 23 22 N 1.28943 * 107.64317 * 179.97438 * 22 21 20 24 23 N 1.28783 * 108.89385 * 0.02562 * 23 22 21 25 24 N 1.28944 * 108.89329 * 359.75124 * 24 23 22 26 25 C 1.46923 * 120.62793 * 185.83221 * 15 2 1 27 26 H 1.08000 * 120.07364 * 359.97220 * 4 3 2 28 27 H 1.07997 * 119.92972 * 179.97438 * 5 4 3 29 28 H 1.08006 * 119.92929 * 179.97438 * 13 6 5 30 29 H 1.07993 * 120.07297 * 179.97438 * 14 13 6 31 30 H 1.08993 * 109.59010 * 353.36949 * 16 15 2 32 31 H 1.09003 * 109.58848 * 113.79833 * 16 15 2 33 32 H 1.08997 * 109.49395 * 65.32100 * 17 16 15 34 33 H 1.08999 * 109.49077 * 185.41374 * 17 16 15 35 34 H 1.09003 * 109.45621 * 181.38652 * 18 17 16 36 35 H 1.08992 * 109.46424 * 301.34612 * 18 17 16 37 36 H 1.09002 * 109.50503 * 58.61420 * 19 18 17 38 37 H 1.09010 * 109.46741 * 304.99454 * 20 19 18 39 38 H 1.08998 * 109.47373 * 64.99372 * 20 19 18 40 39 H 1.09000 * 109.88132 * 246.19344 * 26 15 2 41 40 H 1.08996 * 109.52333 * 6.76382 * 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 1.2156 0.0000 0.0000 3 6 1.9548 1.2804 0.0000 4 6 3.0904 1.4341 -0.7968 5 6 3.7759 2.6312 -0.7918 6 6 3.3403 3.6781 0.0012 7 9 5.0498 6.6401 0.0030 8 9 2.8538 6.0489 -0.1009 9 9 5.6368 4.4422 0.1033 10 9 4.1568 5.2966 1.6079 11 9 4.3337 5.1945 -1.6056 12 6 2.2154 3.5323 0.7933 13 6 1.5171 2.3424 0.7929 14 7 1.8895 -1.1673 0.0057 15 6 1.1750 -2.4446 -0.1228 16 6 1.5759 -3.3532 1.0438 17 6 3.1000 -3.4864 1.0810 18 6 3.7288 -2.1089 1.3035 19 6 5.2509 -2.2477 1.3733 20 6 5.8619 -0.9130 1.7141 21 7 6.2441 0.0184 0.8588 22 7 6.7133 1.0068 1.5411 23 7 6.6365 0.7219 2.7947 24 7 6.1128 -0.4491 2.9254 25 6 3.3529 -1.1860 0.1343 26 1 3.4322 0.6173 -1.4153 27 1 4.6550 2.7513 -1.4075 28 1 1.8808 4.3531 1.4104 29 1 0.6394 2.2298 1.4119 30 1 0.1001 -2.2666 -0.0946 31 1 1.4441 -2.9206 -1.0658 32 1 1.2256 -2.9189 1.9801 33 1 1.1278 -4.3376 0.9087 34 1 3.3865 -4.1521 1.8952 35 1 3.4518 -3.8976 0.1350 36 1 3.3587 -1.6865 2.2377 37 1 5.5146 -2.9748 2.1416 38 1 5.6297 -2.5850 0.4086 39 1 3.8011 -1.5610 -0.7859 40 1 3.7140 -0.1773 0.3344 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 REAL300019884351.mol2 41 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 19:56:13 Heat of formation + Delta-G solvation = 387.954093 kcal Electronic energy + Delta-G solvation = -36889.787451 eV Core-core repulsion = 31135.838627 eV Total energy + Delta-G solvation = -5753.948824 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 364.124 amu Computer time = 44.69 seconds Orbital eigenvalues (eV) -44.40291 -44.26945 -44.17658 -44.09181 -43.55036 -43.18774 -42.14630 -40.33382 -38.77795 -35.16953 -34.11112 -33.05452 -32.67852 -32.32349 -31.10062 -27.63124 -26.95484 -24.79553 -24.56270 -23.37147 -22.75833 -21.90651 -21.06264 -20.58580 -18.80864 -17.88911 -17.13442 -16.76255 -16.42834 -16.33471 -16.15386 -15.92993 -15.63887 -15.40909 -15.24922 -15.20699 -15.05184 -14.75721 -14.57349 -14.31590 -14.26202 -14.18600 -14.16302 -14.12412 -13.99740 -13.91808 -13.88758 -13.67094 -13.61394 -13.59597 -13.44446 -13.10346 -12.90562 -12.30661 -12.22885 -11.94459 -11.90788 -11.73807 -11.65129 -11.55858 -11.41166 -11.30716 -10.99574 -10.97518 -10.76585 -10.49830 -10.47062 -9.79109 -9.67175 -5.26525 -4.80661 -3.31425 -1.19195 -0.62639 1.11857 1.58606 1.94737 2.33990 2.37729 2.52150 2.80809 2.88335 3.21601 3.25005 3.63354 3.82712 3.89760 3.92386 4.07492 4.12169 4.15795 4.20769 4.24254 4.36272 4.46597 4.49777 4.57368 4.65278 4.68344 4.79707 4.83167 4.95573 4.99811 5.06118 5.20738 5.32494 5.45656 5.50012 5.64130 5.82332 6.09467 6.19239 6.50069 6.78083 9.23739 Molecular weight = 364.12amu Principal moments of inertia in cm(-1) A = 0.010525 B = 0.004441 C = 0.003425 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2659.680923 B = 6303.387842 C = 8172.541094 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.546 6.546 2 C 0.570 3.430 3 C -0.118 4.118 4 C -0.012 4.012 5 C -0.109 4.109 6 C 0.356 3.644 7 F -0.215 7.215 8 F -0.158 7.158 9 F -0.138 7.138 10 F -0.175 7.175 11 F -0.163 7.163 12 C -0.111 4.111 13 C 0.000 4.000 14 N -0.591 5.591 15 C 0.107 3.893 16 C -0.128 4.128 17 C -0.108 4.108 18 C -0.082 4.082 19 C 0.003 3.997 20 C 0.063 3.937 21 N -0.388 5.388 22 N -0.217 5.217 23 N -0.233 5.233 24 N -0.418 5.418 25 C 0.100 3.900 26 H 0.205 0.795 27 H 0.185 0.815 28 H 0.199 0.801 29 H 0.213 0.787 30 H 0.090 0.910 31 H 0.101 0.899 32 H 0.051 0.949 33 H 0.105 0.895 34 H 0.074 0.926 35 H 0.091 0.909 36 H 0.046 0.954 37 H 0.079 0.921 38 H 0.094 0.906 39 H 0.106 0.894 40 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.444 -11.728 -8.322 21.845 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 -0.425 6.425 2 C 0.357 3.643 3 C -0.121 4.121 4 C -0.029 4.029 5 C -0.127 4.127 6 C 0.351 3.649 7 F -0.215 7.215 8 F -0.157 7.157 9 F -0.136 7.136 10 F -0.173 7.173 11 F -0.161 7.161 12 C -0.128 4.128 13 C -0.018 4.018 14 N -0.322 5.322 15 C -0.014 4.014 16 C -0.166 4.166 17 C -0.146 4.146 18 C -0.103 4.103 19 C -0.038 4.038 20 C -0.221 4.221 21 N -0.252 5.252 22 N -0.209 5.209 23 N -0.224 5.224 24 N -0.281 5.281 25 C -0.022 4.022 26 H 0.221 0.779 27 H 0.202 0.798 28 H 0.216 0.784 29 H 0.229 0.771 30 H 0.108 0.892 31 H 0.119 0.881 32 H 0.069 0.931 33 H 0.124 0.876 34 H 0.093 0.907 35 H 0.109 0.891 36 H 0.064 0.936 37 H 0.097 0.903 38 H 0.113 0.887 39 H 0.124 0.876 40 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges -16.644 -10.812 -8.065 21.424 hybrid contribution 1.264 1.279 0.306 1.824 sum -15.380 -9.534 -7.758 19.688 Atomic orbital electron populations 1.90824 1.13296 1.87082 1.51339 1.17724 0.86440 0.83137 0.77004 1.20670 0.96244 0.96494 0.98730 1.21904 0.90761 0.92324 0.97924 1.21816 1.03829 0.86829 1.00195 1.27819 0.83204 0.49765 1.04124 2.00000 1.67194 1.86650 1.67675 1.99917 1.38038 1.92804 1.84917 1.99925 1.64255 1.63779 1.85654 1.99916 1.72879 1.98087 1.46422 1.99919 1.89707 1.81069 1.45446 1.21942 0.90781 1.00745 0.99350 1.21688 0.98527 0.84875 0.96730 1.48155 1.08088 1.06161 1.69812 1.21962 0.97744 0.81482 1.00182 1.21891 0.95987 1.00851 0.97840 1.21583 0.94793 0.94218 1.03966 1.21406 0.93790 0.97609 0.97502 1.19675 0.93485 0.87986 1.02635 1.26231 1.07253 1.01158 0.87410 1.74508 1.18868 1.00380 1.31477 1.77984 1.21254 1.22463 0.99165 1.77999 1.20453 1.09652 1.14338 1.74595 1.20037 1.06651 1.26853 1.22367 0.78039 1.01669 1.00164 0.77855 0.79797 0.78387 0.77050 0.89208 0.88132 0.93059 0.87621 0.90691 0.89089 0.93575 0.90285 0.88718 0.87620 0.90771 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 727. 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 -0.55 -13.48 16.36 -3.89 -0.06 -13.55 16 2 C 0.57 11.80 7.31 86.79 0.63 12.43 16 3 C -0.12 -2.35 5.08 -20.09 -0.10 -2.45 16 4 C -0.01 -0.23 7.40 22.53 0.17 -0.07 16 5 C -0.11 -2.82 8.60 22.23 0.19 -2.63 16 6 C 0.36 10.54 4.83 22.33 0.11 10.65 16 7 F -0.22 -10.68 16.66 44.97 0.75 -9.94 16 8 F -0.16 -6.03 15.30 44.97 0.69 -5.35 16 9 F -0.14 -6.55 15.30 44.97 0.69 -5.86 16 10 F -0.17 -7.70 15.30 44.97 0.69 -7.01 16 11 F -0.16 -6.49 15.30 44.97 0.69 -5.80 16 12 C -0.11 -2.45 8.60 22.23 0.19 -2.26 16 13 C 0.00 -0.01 9.65 22.53 0.22 0.21 16 14 N -0.59 -10.66 2.97 -821.47 -2.44 -13.09 16 15 C 0.11 1.40 6.44 86.37 0.56 1.95 16 16 C -0.13 -1.56 6.08 30.67 0.19 -1.37 16 17 C -0.11 -1.55 5.16 30.62 0.16 -1.39 16 18 C -0.08 -1.92 2.34 -10.57 -0.02 -1.95 16 19 C 0.00 0.10 5.32 29.85 0.16 0.26 16 20 C 0.06 2.84 6.85 138.58 0.95 3.79 16 21 N -0.39 -19.04 11.93 -51.29 -0.61 -19.65 16 22 N -0.22 -12.46 13.47 37.02 0.50 -11.97 16 23 N -0.23 -13.94 13.47 37.02 0.50 -13.44 16 24 N -0.42 -22.75 12.43 -51.29 -0.64 -23.39 16 25 C 0.10 2.08 3.94 86.51 0.34 2.42 16 26 H 0.20 3.02 6.71 -2.91 -0.02 3.00 16 27 H 0.19 4.85 7.38 -2.91 -0.02 4.83 16 28 H 0.20 3.78 7.38 -2.91 -0.02 3.76 16 29 H 0.21 2.47 8.06 -2.91 -0.02 2.45 16 30 H 0.09 1.32 7.00 -2.39 -0.02 1.30 16 31 H 0.10 0.84 8.14 -2.39 -0.02 0.82 16 32 H 0.05 0.82 8.14 -2.39 -0.02 0.80 16 33 H 0.11 0.76 8.14 -2.39 -0.02 0.75 16 34 H 0.07 1.05 8.14 -2.39 -0.02 1.03 16 35 H 0.09 0.94 8.14 -2.39 -0.02 0.92 16 36 H 0.05 1.37 8.14 -2.39 -0.02 1.35 16 37 H 0.08 2.30 8.14 -2.38 -0.02 2.28 16 38 H 0.09 2.40 8.14 -2.39 -0.02 2.38 16 39 H 0.11 1.72 8.13 -2.39 -0.02 1.70 16 40 H 0.07 1.99 3.84 -2.39 -0.01 1.98 16 Total: -1.00 -84.28 349.71 4.19 -80.09 By element: Atomic # 1 Polarization: 29.64 SS G_CDS: -0.29 Total: 29.36 kcal Atomic # 6 Polarization: 15.86 SS G_CDS: 3.73 Total: 19.59 kcal Atomic # 7 Polarization: -78.85 SS G_CDS: -2.69 Total: -81.54 kcal Atomic # 8 Polarization: -13.48 SS G_CDS: -0.06 Total: -13.55 kcal Atomic # 9 Polarization: -37.45 SS G_CDS: 3.50 Total: -33.95 kcal Total: -84.28 4.19 -80.09 kcal The number of atoms in the molecule is 40 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. REAL300019884351.mol2 41 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 468.045 kcal (2) G-P(sol) polarization free energy of solvation -84.285 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 383.760 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.194 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -80.091 kcal (6) G-S(sol) free energy of system = (1) + (5) 387.954 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 44.69 seconds