Wall clock time and date at job start Mon Jan 13 2020 17:26:03 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 1.21915 * 1 3 3 O 1.21925 * 119.99957 * 2 1 4 4 C 1.50701 * 120.00203 * 179.72715 * 2 1 3 5 5 C 1.52994 * 109.47077 * 119.99855 * 4 2 1 6 6 C 1.50699 * 109.47507 * 294.99809 * 5 4 2 7 7 O 1.21293 * 119.99397 * 0.02562 * 6 5 4 8 8 N 1.34771 * 120.00264 * 179.97438 * 6 5 4 9 9 C 1.39931 * 119.99822 * 175.36642 * 8 6 5 10 10 C 1.38849 * 120.07062 * 35.33497 * 9 8 6 11 11 C 1.38139 * 119.92800 * 180.02562 * 10 9 8 12 12 C 1.38261 * 120.07013 * 0.02562 * 11 10 9 13 13 C 1.38302 * 120.14258 * 359.97438 * 12 11 10 14 Xx 1.80995 * 119.96708 * 180.02562 * 13 12 11 15 14 F 8.96556 * 116.25511 * 211.63999 * 5 1 2 16 15 F 1.61001 * 89.99862 * 315.00163 * 14 13 12 17 16 F 1.61001 * 90.00138 * 135.00163 * 14 13 12 18 17 F 1.61005 * 89.99856 * 45.00267 * 14 13 12 19 18 F 1.60999 * 90.00420 * 225.00287 * 14 13 12 20 19 C 1.38096 * 120.06857 * 359.68107 * 13 12 11 21 20 C 1.50703 * 109.47064 * 239.99784 * 4 2 1 22 21 C 1.38232 * 120.00114 * 300.27232 * 21 4 2 23 22 C 1.38234 * 119.99963 * 180.02562 * 22 21 4 24 23 C 1.38236 * 119.99970 * 359.97214 * 23 22 21 25 24 C 1.38233 * 120.00220 * 359.97438 * 24 23 22 26 25 C 1.38237 * 119.99673 * 120.00131 * 21 4 2 27 26 H 1.08993 * 109.47127 * 359.97438 * 4 2 1 28 27 H 1.08997 * 109.47493 * 55.00368 * 5 4 2 29 28 H 1.09003 * 109.47121 * 174.99821 * 5 4 2 30 29 H 0.96996 * 120.00236 * 355.36147 * 8 6 5 31 30 H 1.07994 * 120.03646 * 359.97438 * 10 9 8 32 31 H 1.07994 * 119.96385 * 179.97438 * 11 10 9 33 32 H 1.07998 * 119.92884 * 179.97438 * 12 11 10 34 33 H 1.08000 * 120.03585 * 179.97438 * 20 13 12 35 34 H 1.08000 * 120.00095 * 359.97438 * 22 21 4 36 35 H 1.08003 * 119.99943 * 179.97438 * 23 22 21 37 36 H 1.08002 * 119.99624 * 179.97438 * 24 23 22 38 37 H 1.07999 * 120.00435 * 179.97438 * 25 24 23 39 38 H 1.07995 * 120.00399 * 0.22383 * 26 21 4 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 1.9727 -1.3051 0.0062 5 6 2.8523 -1.3920 -1.2426 6 6 1.9790 -1.4419 -2.4697 7 8 0.7717 -1.4104 -2.3565 8 7 2.5393 -1.5203 -3.6929 9 6 1.7299 -1.6643 -4.8253 10 6 0.4925 -1.0370 -4.8803 11 6 -0.3044 -1.1815 -5.9994 12 6 0.1289 -1.9503 -7.0638 13 6 1.3610 -2.5765 -7.0121 14 9 2.4236 -4.4765 -9.6499 15 9 0.4709 -4.2690 -8.4990 16 9 3.3767 -2.8935 -8.3177 17 9 1.4435 -2.4322 -9.4287 18 9 2.4040 -4.7304 -7.3880 19 6 2.1653 -2.4301 -5.8991 20 6 2.8392 -1.3790 1.2370 21 6 3.8145 -0.4238 1.4541 22 6 4.6096 -0.4919 2.5828 23 6 4.4289 -1.5149 3.4948 24 6 3.4528 -2.4695 3.2784 25 6 2.6547 -2.3988 2.1518 26 1 1.2645 -2.1335 0.0106 27 1 3.4997 -0.5167 -1.2927 28 1 3.4632 -2.2935 -1.1946 29 1 3.5036 -1.4770 -3.7884 30 1 0.1530 -0.4373 -4.0488 31 1 -1.2671 -0.6942 -6.0427 32 1 -0.4961 -2.0621 -7.9374 33 1 3.1272 -2.9197 -5.8591 34 1 3.9559 0.3752 0.7414 35 1 5.3720 0.2542 2.7521 36 1 5.0505 -1.5683 4.3764 37 1 3.3119 -3.2690 3.9906 38 1 1.8922 -3.1447 1.9827 RHF calculation, no. of doubly occupied orbitals= 68 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674677.mol2 39 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 17:26:03 Heat of formation + Delta-G solvation = 231.533158 kcal Electronic energy + Delta-G solvation = -34032.661368 eV Core-core repulsion = 28234.655600 eV Total energy + Delta-G solvation = -5798.005768 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 362.095 amu Computer time = 49.59 seconds Orbital eigenvalues (eV) -44.32909 -44.18749 -44.12731 -44.03320 -43.47875 -42.21740 -40.83293 -39.89233 -38.94287 -36.29614 -34.96477 -34.48713 -32.58124 -31.83864 -31.64752 -30.25184 -26.62090 -24.30532 -24.00474 -23.36002 -22.52353 -21.64443 -19.89065 -19.02516 -18.34944 -17.88143 -17.39466 -17.24113 -16.70982 -16.30271 -15.90478 -15.72856 -15.46185 -15.32250 -15.24966 -15.19902 -15.11076 -14.92721 -14.74121 -14.70467 -14.25503 -14.12878 -14.11812 -14.10243 -13.98416 -13.85156 -13.68290 -13.63584 -13.55685 -13.55513 -13.44453 -13.29790 -13.09712 -12.48700 -12.24822 -12.05438 -11.86461 -11.84792 -11.75640 -11.35168 -11.20131 -10.80980 -10.16329 -10.06690 -9.91486 -9.89749 -9.70692 -9.06712 -5.20308 -4.74482 -3.24204 -0.74207 -0.57897 0.50819 0.59165 1.29038 1.53728 1.94563 2.77268 2.89788 3.09076 3.19044 3.24638 3.42886 3.57683 3.77735 3.83628 3.98375 4.12741 4.22068 4.23244 4.36161 4.39228 4.41755 4.60605 4.64746 4.68162 4.72765 4.78647 4.85170 4.87361 5.00841 5.17704 5.20025 5.29401 5.64427 5.69660 5.89134 6.05053 6.21845 6.84996 8.20729 8.55605 Molecular weight = 362.10amu Principal moments of inertia in cm(-1) A = 0.017813 B = 0.002295 C = 0.002161 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1571.475877 B =12199.782263 C =12953.223486 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.494 3.506 3 O -0.726 6.726 4 C -0.095 4.095 5 C -0.106 4.106 6 C 0.513 3.487 7 O -0.520 6.520 8 N -0.655 5.655 9 C 0.214 3.786 10 C -0.117 4.117 11 C -0.007 4.007 12 C -0.114 4.114 13 C 0.356 3.644 14 F -0.218 7.218 15 F -0.153 7.153 16 F -0.166 7.166 17 F -0.153 7.153 18 F -0.166 7.166 19 C -0.144 4.144 20 C -0.083 4.083 21 C -0.116 4.116 22 C -0.129 4.129 23 C -0.126 4.126 24 C -0.123 4.123 25 C -0.135 4.135 26 H 0.065 0.935 27 H 0.109 0.891 28 H 0.138 0.862 29 H 0.438 0.562 30 H 0.158 0.842 31 H 0.226 0.774 32 H 0.198 0.802 33 H 0.193 0.807 34 H 0.112 0.888 35 H 0.142 0.858 36 H 0.154 0.846 37 H 0.150 0.850 38 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.044 -5.110 -5.399 9.581 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 -0.651 6.651 2 C 0.333 3.667 3 O -0.645 6.645 4 C -0.116 4.116 5 C -0.145 4.145 6 C 0.302 3.698 7 O -0.393 6.393 8 N -0.303 5.303 9 C 0.117 3.883 10 C -0.137 4.137 11 C -0.024 4.024 12 C -0.132 4.132 13 C 0.350 3.650 14 F -0.218 7.218 15 F -0.151 7.151 16 F -0.164 7.164 17 F -0.152 7.152 18 F -0.164 7.164 19 C -0.164 4.164 20 C -0.083 4.083 21 C -0.134 4.134 22 C -0.146 4.146 23 C -0.144 4.144 24 C -0.141 4.141 25 C -0.153 4.153 26 H 0.083 0.917 27 H 0.127 0.873 28 H 0.155 0.845 29 H 0.280 0.720 30 H 0.176 0.824 31 H 0.242 0.758 32 H 0.215 0.785 33 H 0.210 0.790 34 H 0.131 0.869 35 H 0.160 0.840 36 H 0.171 0.829 37 H 0.168 0.832 38 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 5.017 -4.717 -5.154 8.601 hybrid contribution 0.786 -0.806 -1.228 1.666 sum 5.803 -5.523 -6.382 10.243 Atomic orbital electron populations 1.90587 1.20551 1.91203 1.62749 1.18616 0.85705 0.87617 0.74756 1.90544 1.73989 1.36248 1.63682 1.20834 0.96615 1.00918 0.93270 1.21508 0.97652 1.06678 0.88703 1.21376 0.89386 0.74202 0.84838 1.90851 1.16278 1.46092 1.86041 1.43559 1.11793 1.72174 1.02781 1.17258 0.92739 0.92874 0.85433 1.22177 0.93408 0.98005 1.00093 1.21759 1.01079 0.93585 0.86006 1.22179 0.92638 0.94971 1.03440 1.27127 0.91225 0.87092 0.59547 2.00000 1.41118 1.95863 1.84842 1.99920 1.20680 1.97487 1.97057 1.99919 1.41143 1.98578 1.76793 1.99918 1.52197 1.76849 1.86227 1.99919 1.67247 1.91694 1.57563 1.21194 1.05821 1.01327 0.88041 1.19693 0.96022 0.96297 0.96268 1.21236 0.95568 0.97472 0.99120 1.21445 0.99829 0.99377 0.93995 1.21493 0.98697 0.94397 0.99790 1.21414 0.95599 1.00116 0.96951 1.21279 1.00393 0.98321 0.95299 0.91666 0.87258 0.84463 0.72031 0.82446 0.75766 0.78471 0.79031 0.86947 0.84031 0.82864 0.83194 0.85930 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 876. 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 -0.73 -51.81 17.57 22.35 0.39 -51.41 16 2 C 0.49 30.19 5.54 71.24 0.39 30.58 16 3 O -0.73 -47.15 15.92 19.04 0.30 -46.84 16 4 C -0.10 -4.25 2.09 -12.29 -0.03 -4.28 16 5 C -0.11 -3.39 4.88 29.85 0.15 -3.25 16 6 C 0.51 16.19 7.42 87.66 0.65 16.84 16 7 O -0.52 -21.61 12.13 3.64 0.04 -21.57 16 8 N -0.65 -13.01 5.34 -303.50 -1.62 -14.63 16 9 C 0.21 3.97 6.29 38.15 0.24 4.21 16 10 C -0.12 -2.21 8.70 22.39 0.19 -2.01 16 11 C -0.01 -0.07 10.04 22.25 0.22 0.15 16 12 C -0.11 -1.47 8.62 22.29 0.19 -1.27 16 13 C 0.36 6.93 4.82 22.25 0.11 7.04 16 14 F -0.22 -8.77 16.66 44.97 0.75 -8.02 16 15 F -0.15 -4.74 15.30 44.97 0.69 -4.05 16 16 F -0.17 -5.20 15.30 44.97 0.69 -4.51 16 17 F -0.15 -4.63 15.31 44.97 0.69 -3.95 16 18 F -0.17 -5.37 15.32 44.97 0.69 -4.68 16 19 C -0.14 -2.41 8.54 22.39 0.19 -2.22 16 20 C -0.08 -3.26 4.77 -19.87 -0.09 -3.36 16 21 C -0.12 -4.34 8.51 22.27 0.19 -4.16 16 22 C -0.13 -3.76 10.05 22.27 0.22 -3.54 16 23 C -0.13 -3.14 10.05 22.27 0.22 -2.91 16 24 C -0.12 -3.25 10.05 22.27 0.22 -3.03 16 25 C -0.13 -4.50 9.67 22.27 0.22 -4.29 16 26 H 0.06 3.02 7.67 -2.39 -0.02 3.00 16 27 H 0.11 3.46 7.42 -2.39 -0.02 3.44 16 28 H 0.14 3.06 8.14 -2.39 -0.02 3.04 16 29 H 0.44 5.12 8.82 -92.71 -0.82 4.30 16 30 H 0.16 4.15 6.24 -2.91 -0.02 4.13 16 31 H 0.23 0.62 8.06 -2.91 -0.02 0.59 16 32 H 0.20 1.86 7.39 -2.91 -0.02 1.84 16 33 H 0.19 2.76 7.39 -2.91 -0.02 2.74 16 34 H 0.11 4.63 6.56 -2.91 -0.02 4.61 16 35 H 0.14 3.31 8.06 -2.91 -0.02 3.28 16 36 H 0.15 2.61 8.06 -2.91 -0.02 2.59 16 37 H 0.15 2.88 8.06 -2.91 -0.02 2.86 16 38 H 0.12 3.81 7.95 -2.91 -0.02 3.79 16 Total: -1.00 -99.77 348.70 4.85 -94.92 By element: Atomic # 1 Polarization: 41.30 SS G_CDS: -1.07 Total: 40.23 kcal Atomic # 6 Polarization: 21.21 SS G_CDS: 3.30 Total: 24.50 kcal Atomic # 7 Polarization: -13.01 SS G_CDS: -1.62 Total: -14.63 kcal Atomic # 8 Polarization: -120.57 SS G_CDS: 0.74 Total: -119.83 kcal Atomic # 9 Polarization: -28.71 SS G_CDS: 3.50 Total: -25.20 kcal Total: -99.77 4.85 -94.92 kcal The number of atoms in the molecule is 38 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. REAL300000674677.mol2 39 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 326.458 kcal (2) G-P(sol) polarization free energy of solvation -99.773 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.685 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.848 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.925 kcal (6) G-S(sol) free energy of system = (1) + (5) 231.533 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 49.59 seconds