Wall clock time and date at job start Mon Jan 13 2020 18:22:30 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 1.21918 * 1 3 3 O 1.21921 * 120.00030 * 2 1 4 4 C 1.50700 * 120.00122 * 179.71439 * 2 1 3 5 5 C 1.53011 * 119.29512 * 79.48066 * 4 2 1 6 6 C 1.53000 * 60.37508 * 111.30679 * 5 4 2 7 7 C 1.50696 * 119.30165 * 248.68934 * 6 5 4 8 8 O 1.21293 * 119.99757 * 70.23563 * 7 6 5 9 9 N 1.34777 * 120.00425 * 250.23862 * 7 6 5 10 10 C 1.39924 * 120.00001 * 175.36640 * 9 7 6 11 11 C 1.38845 * 120.07463 * 35.33266 * 10 9 7 12 12 C 1.38135 * 119.93712 * 180.02562 * 11 10 9 13 13 C 1.38263 * 120.06408 * 0.02562 * 12 11 10 14 14 C 1.38302 * 120.14420 * 359.97438 * 13 12 11 15 Xx 1.81001 * 119.96772 * 180.02562 * 14 13 12 16 15 F 9.54514 * 121.73252 * 306.31688 * 5 1 2 17 16 F 1.61001 * 89.99537 * 315.00091 * 15 14 13 18 17 F 1.61002 * 89.99976 * 135.00221 * 15 14 13 19 18 F 1.60998 * 89.99684 * 44.99939 * 15 14 13 20 19 F 1.61001 * 89.99829 * 224.99932 * 15 14 13 21 20 C 1.38099 * 120.06998 * 359.68141 * 14 13 12 22 21 C 1.54276 * 118.19661 * 93.61877 * 6 5 4 23 22 C 1.54889 * 104.19276 * 319.42935 * 22 6 5 24 23 C 1.54259 * 117.41509 * 283.83165 * 4 2 1 25 24 H 1.08997 * 117.45864 * 218.90619 * 5 4 2 26 25 H 1.09000 * 117.45926 * 3.71216 * 5 4 2 27 26 H 0.96999 * 119.99678 * 355.36652 * 9 7 6 28 27 H 1.08010 * 120.03537 * 359.97438 * 11 10 9 29 28 H 1.07997 * 119.96938 * 180.02562 * 12 11 10 30 29 H 1.08001 * 119.93196 * 179.97438 * 13 12 11 31 30 H 1.08000 * 120.03643 * 180.02562 * 21 14 13 32 31 H 1.09000 * 110.48660 * 78.10706 * 22 6 5 33 32 H 1.08997 * 110.48212 * 200.74807 * 22 6 5 34 33 H 1.08996 * 110.75732 * 80.37424 * 23 22 6 35 34 H 1.09001 * 110.75260 * 203.74839 * 23 22 6 36 35 H 1.09002 * 111.23848 * 314.50523 * 24 4 2 37 36 H 1.08996 * 110.00149 * 77.32438 * 24 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 1.9727 -1.3051 0.0065 5 6 2.1361 -2.0818 -1.3016 6 6 3.3585 -1.4321 -0.6501 7 6 4.0165 -0.2564 -1.3252 8 8 3.4507 0.8158 -1.3632 9 7 5.2337 -0.3963 -1.8867 10 6 5.8027 0.6664 -2.5972 11 6 5.5898 1.9741 -2.1820 12 6 6.1524 3.0211 -2.8858 13 6 6.9266 2.7679 -4.0030 14 6 7.1407 1.4665 -4.4192 15 9 9.0587 0.8505 -7.1829 16 9 7.3920 2.3162 -6.6737 17 9 8.9191 -0.0353 -5.0903 18 9 9.2483 2.2015 -5.3603 19 9 7.0627 0.0795 -6.4037 20 6 6.5868 0.4151 -3.7158 21 6 4.2197 -2.2892 0.3006 22 6 3.1869 -3.1073 1.1149 23 6 2.0443 -2.0772 1.3400 24 1 2.0590 -3.1680 -1.2542 25 1 1.7475 -1.6227 -2.2107 26 1 5.7153 -1.2337 -1.7983 27 1 4.9841 2.1727 -1.3100 28 1 5.9875 4.0385 -2.5631 29 1 7.3652 3.5882 -4.5519 30 1 6.7547 -0.6010 -4.0410 31 1 4.8697 -2.9539 -0.2684 32 1 4.8079 -1.6521 0.9610 33 1 2.8371 -3.9666 0.5427 34 1 3.6097 -3.4231 2.0686 35 1 2.2880 -1.4123 2.1687 36 1 1.1002 -2.5893 1.5255 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300000674719.mol2 37 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 18:22:30 Heat of formation + Delta-G solvation = 244.247166 kcal Electronic energy + Delta-G solvation = -32054.240034 eV Core-core repulsion = 26513.237868 eV Total energy + Delta-G solvation = -5541.002166 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 36.43 seconds Orbital eigenvalues (eV) -44.31719 -44.17492 -44.11999 -44.02719 -43.46675 -42.31126 -41.14801 -39.41250 -38.34426 -36.15751 -34.57762 -32.54174 -32.30515 -31.47351 -29.32139 -25.71730 -24.45115 -24.24354 -22.88983 -22.02835 -20.50667 -19.68327 -18.51957 -17.83059 -17.76702 -16.99277 -16.55738 -16.14523 -15.79537 -15.53335 -15.41830 -15.21676 -15.18163 -15.16606 -14.93218 -14.69999 -14.51770 -14.23846 -14.17016 -14.10329 -14.09251 -13.97526 -13.84064 -13.63124 -13.55742 -13.54913 -13.49809 -13.42447 -13.24460 -12.56742 -12.23121 -11.99713 -11.94977 -11.86588 -11.83054 -11.40970 -11.34305 -10.97240 -10.75851 -10.42069 -10.05702 -9.85203 -9.76692 -9.22080 -5.19401 -4.73584 -3.21512 -0.70520 -0.53836 1.36292 1.58534 1.98479 2.65261 2.80463 3.10054 3.14960 3.26359 3.42418 3.49435 3.61635 3.70712 3.86782 4.02896 4.13630 4.18461 4.39595 4.41557 4.50724 4.60921 4.69485 4.70645 4.77044 4.87637 4.92471 4.94896 5.01775 5.15550 5.17018 5.25956 5.31970 5.44401 6.20277 7.08420 8.25052 8.62864 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.020002 B = 0.003217 C = 0.003023 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1399.553609 B = 8700.853866 C = 9261.001517 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.759 6.759 2 C 0.494 3.506 3 O -0.684 6.684 4 C -0.190 4.190 5 C -0.096 4.096 6 C -0.157 4.157 7 C 0.533 3.467 8 O -0.480 6.480 9 N -0.652 5.652 10 C 0.218 3.782 11 C -0.117 4.117 12 C -0.008 4.008 13 C -0.118 4.118 14 C 0.356 3.644 15 F -0.219 7.219 16 F -0.155 7.155 17 F -0.164 7.164 18 F -0.154 7.154 19 F -0.166 7.166 20 C -0.147 4.147 21 C -0.073 4.073 22 C -0.110 4.110 23 C -0.080 4.080 24 H 0.143 0.857 25 H 0.071 0.929 26 H 0.435 0.565 27 H 0.161 0.839 28 H 0.225 0.775 29 H 0.197 0.803 30 H 0.191 0.809 31 H 0.118 0.882 32 H 0.078 0.922 33 H 0.094 0.906 34 H 0.100 0.900 35 H 0.052 0.948 36 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.843 -4.486 -0.231 16.467 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 -0.680 6.680 2 C 0.332 3.668 3 O -0.598 6.598 4 C -0.193 4.193 5 C -0.133 4.133 6 C -0.160 4.160 7 C 0.321 3.679 8 O -0.349 6.349 9 N -0.300 5.300 10 C 0.121 3.879 11 C -0.137 4.137 12 C -0.026 4.026 13 C -0.136 4.136 14 C 0.350 3.650 15 F -0.219 7.219 16 F -0.153 7.153 17 F -0.163 7.163 18 F -0.152 7.152 19 F -0.165 7.165 20 C -0.167 4.167 21 C -0.110 4.110 22 C -0.147 4.147 23 C -0.117 4.117 24 H 0.161 0.839 25 H 0.090 0.910 26 H 0.276 0.724 27 H 0.179 0.821 28 H 0.242 0.758 29 H 0.214 0.786 30 H 0.208 0.792 31 H 0.136 0.864 32 H 0.096 0.904 33 H 0.112 0.888 34 H 0.118 0.882 35 H 0.071 0.929 36 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 15.134 -3.401 -0.138 15.512 hybrid contribution 0.454 -0.454 -1.269 1.423 sum 15.588 -3.855 -1.407 16.119 Atomic orbital electron populations 1.90561 1.20738 1.91490 1.65220 1.18235 0.85363 0.87529 0.75680 1.90647 1.73682 1.35457 1.60034 1.23691 0.98342 1.01151 0.96083 1.22843 0.95472 1.00799 0.94157 1.22295 0.91270 0.98594 1.03860 1.20165 0.80046 0.89561 0.78158 1.91065 1.62453 1.27954 1.53423 1.43584 1.18446 1.16372 1.51645 1.17286 0.93616 0.89468 0.87570 1.22199 0.98312 0.91079 1.02146 1.21769 0.90336 1.02431 0.88032 1.22167 1.01156 0.93820 0.96480 1.27174 0.84293 0.93225 0.60327 2.00000 1.98738 1.24028 1.99176 1.99920 1.96451 1.21217 1.97745 1.99918 1.98278 1.33912 1.84150 1.99918 1.94543 1.25359 1.95397 1.99919 1.82611 1.37389 1.96561 1.21226 1.00106 1.02977 0.92429 1.21985 0.96615 0.96971 0.95417 1.22626 0.93743 0.96566 1.01721 1.21850 1.00308 0.96940 0.92645 0.83898 0.91040 0.72429 0.82120 0.75840 0.78617 0.79176 0.86379 0.90358 0.88776 0.88169 0.92941 0.91951 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 779. 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 -0.76 -55.93 18.00 19.06 0.34 -55.58 16 2 C 0.49 31.97 7.26 71.24 0.52 32.48 16 3 O -0.68 -47.40 14.13 26.66 0.38 -47.02 16 4 C -0.19 -8.51 2.80 -52.20 -0.15 -8.65 16 5 C -0.10 -3.30 9.40 30.60 0.29 -3.02 16 6 C -0.16 -5.01 2.80 -52.20 -0.15 -5.15 16 7 C 0.53 17.82 7.30 87.66 0.64 18.46 16 8 O -0.48 -22.01 10.19 20.95 0.21 -21.80 16 9 N -0.65 -13.32 5.30 -303.50 -1.61 -14.93 16 10 C 0.22 4.20 6.29 38.15 0.24 4.44 16 11 C -0.12 -2.27 8.70 22.39 0.19 -2.08 16 12 C -0.01 -0.09 10.04 22.25 0.22 0.13 16 13 C -0.12 -1.63 8.62 22.29 0.19 -1.44 16 14 C 0.36 7.25 4.82 22.25 0.11 7.36 16 15 F -0.22 -8.96 16.66 44.97 0.75 -8.21 16 16 F -0.15 -5.00 15.31 44.97 0.69 -4.31 16 17 F -0.16 -5.17 15.29 44.97 0.69 -4.49 16 18 F -0.15 -4.70 15.31 44.97 0.69 -4.01 16 19 F -0.17 -5.61 15.32 44.97 0.69 -4.92 16 20 C -0.15 -2.60 8.54 22.40 0.19 -2.41 16 21 C -0.07 -1.43 6.14 31.67 0.19 -1.24 16 22 C -0.11 -2.23 6.46 32.09 0.21 -2.02 16 23 C -0.08 -2.80 6.52 31.87 0.21 -2.59 16 24 H 0.14 3.54 7.21 -2.39 -0.02 3.52 16 25 H 0.07 2.81 8.14 -2.39 -0.02 2.79 16 26 H 0.43 5.13 8.52 -92.71 -0.79 4.34 16 27 H 0.16 4.21 6.24 -2.91 -0.02 4.20 16 28 H 0.23 0.76 8.06 -2.91 -0.02 0.74 16 29 H 0.20 2.05 7.39 -2.91 -0.02 2.03 16 30 H 0.19 2.93 7.39 -2.91 -0.02 2.91 16 31 H 0.12 1.22 8.14 -2.39 -0.02 1.20 16 32 H 0.08 1.53 8.14 -2.39 -0.02 1.51 16 33 H 0.09 1.53 7.38 -2.39 -0.02 1.51 16 34 H 0.10 1.52 8.14 -2.39 -0.02 1.50 16 35 H 0.05 1.97 8.14 -2.39 -0.02 1.95 16 36 H 0.06 2.21 8.14 -2.39 -0.02 2.19 16 Total: -1.00 -105.32 322.23 4.71 -100.61 By element: Atomic # 1 Polarization: 31.40 SS G_CDS: -1.03 Total: 30.37 kcal Atomic # 6 Polarization: 31.37 SS G_CDS: 2.91 Total: 34.28 kcal Atomic # 7 Polarization: -13.32 SS G_CDS: -1.61 Total: -14.93 kcal Atomic # 8 Polarization: -125.33 SS G_CDS: 0.93 Total: -124.40 kcal Atomic # 9 Polarization: -29.44 SS G_CDS: 3.50 Total: -25.94 kcal Total: -105.32 4.71 -100.61 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. REAL300000674719.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 344.858 kcal (2) G-P(sol) polarization free energy of solvation -105.321 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 239.537 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.711 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.611 kcal (6) G-S(sol) free energy of system = (1) + (5) 244.247 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.44 seconds