Wall clock time and date at job start Tue Jan 14 2020 13:20:09 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 C 2 2 C 1.53004 * 1 3 3 C 1.53003 * 109.46452 * 2 1 4 4 C 1.53000 * 109.47016 * 119.99557 * 2 1 3 5 5 C 1.52998 * 109.47419 * 300.00224 * 4 2 1 6 6 N 1.46505 * 109.46957 * 180.02562 * 5 4 2 7 7 C 1.34773 * 119.99517 * 180.02562 * 6 5 4 8 8 O 1.21581 * 120.00488 * 359.97438 * 7 6 5 9 9 N 1.34783 * 119.99507 * 179.97438 * 7 6 5 10 10 C 1.39937 * 120.00069 * 175.36277 * 9 7 6 11 11 C 1.38847 * 120.06911 * 35.34114 * 10 9 7 12 12 C 1.38138 * 119.93144 * 179.97438 * 11 10 9 13 13 C 1.38257 * 120.06942 * 0.02562 * 12 11 10 14 14 C 1.38302 * 120.13991 * 359.97438 * 13 12 11 15 Xx 1.81000 * 119.96443 * 179.97438 * 14 13 12 16 15 F 8.83827 * 164.42130 * 123.09738 * 6 1 2 17 16 F 1.60992 * 90.00010 * 315.00367 * 15 14 13 18 17 F 1.61003 * 90.00134 * 135.00658 * 15 14 13 19 18 F 1.60997 * 90.00244 * 45.00631 * 15 14 13 20 19 F 1.61005 * 89.99900 * 225.00246 * 15 14 13 21 20 C 1.38094 * 120.07265 * 359.70552 * 14 13 12 22 21 C 1.50699 * 109.47210 * 239.99991 * 2 1 3 23 22 O 1.21926 * 119.99791 * 59.99718 * 22 2 1 24 23 O 1.21920 * 119.99899 * 239.99734 * 22 2 1 25 24 H 1.08998 * 109.47627 * 60.00242 * 1 2 3 26 25 H 1.09003 * 109.47024 * 179.97438 * 1 2 3 27 26 H 1.08998 * 109.47102 * 299.99617 * 1 2 3 28 27 H 1.08998 * 109.47154 * 60.00415 * 3 2 1 29 28 H 1.09007 * 109.46611 * 180.02562 * 3 2 1 30 29 H 1.08994 * 109.47259 * 299.99687 * 3 2 1 31 30 H 1.09000 * 109.47106 * 60.00801 * 4 2 1 32 31 H 1.09007 * 109.46907 * 180.02562 * 4 2 1 33 32 H 1.08995 * 109.46902 * 299.99904 * 5 4 2 34 33 H 1.08997 * 109.46710 * 60.00335 * 5 4 2 35 34 H 0.96998 * 120.00024 * 359.97438 * 6 5 4 36 35 H 0.97005 * 119.99715 * 355.35846 * 9 7 6 37 36 H 1.08000 * 120.03505 * 359.95663 * 11 10 9 38 37 H 1.07997 * 119.96586 * 180.02562 * 12 11 10 39 38 H 1.08001 * 119.93182 * 179.97438 * 13 12 11 40 39 H 1.07996 * 120.04151 * 179.97438 * 21 14 13 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 2.0400 -0.7212 1.2493 5 6 1.5300 0.0001 2.4985 6 7 2.0189 -0.6902 3.6947 7 6 1.6929 -0.2299 4.9187 8 8 0.9936 0.7584 5.0303 9 7 2.1422 -0.8652 6.0192 10 6 1.8857 -0.3335 7.2880 11 6 0.6850 0.3168 7.5400 12 6 0.4345 0.8402 8.7936 13 6 1.3781 0.7176 9.7966 14 6 2.5750 0.0705 9.5488 15 9 4.9056 -0.2253 12.0353 16 9 3.5843 1.4585 11.2584 17 9 4.0302 -1.6320 10.4722 18 9 2.6492 -0.5165 11.8979 19 9 4.9653 0.3430 9.8326 20 6 2.8288 -0.4607 8.2996 21 6 2.0324 -0.7104 -1.2304 22 8 1.7378 -0.2938 -2.3378 23 8 2.7334 -1.7016 -1.1185 24 1 -0.3634 0.5138 -0.8900 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6766 1.9564 0.8900 28 1 3.1299 1.4426 -0.0005 29 1 1.6766 1.9564 -0.8900 30 1 1.6768 -1.7489 1.2493 31 1 3.1301 -0.7208 1.2495 32 1 1.8933 1.0277 2.4985 33 1 0.4400 0.0000 2.4985 34 1 2.5765 -1.4788 3.6057 35 1 2.6434 -1.6911 5.9318 36 1 -0.0521 0.4135 6.7566 37 1 -0.4993 1.3457 8.9903 38 1 1.1801 1.1280 10.7758 39 1 3.7637 -0.9655 8.1066 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300013493698.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:20:09 Heat of formation + Delta-G solvation = 203.116285 kcal Electronic energy + Delta-G solvation = -31903.985092 eV Core-core repulsion = 26241.150489 eV Total energy + Delta-G solvation = -5662.834603 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 343.122 amu Computer time = 15.90 seconds Orbital eigenvalues (eV) -44.56835 -44.32281 -43.77885 -43.67685 -43.57994 -42.15374 -40.56376 -40.09669 -37.41200 -36.15671 -35.17890 -34.86069 -32.48535 -31.37359 -29.37702 -28.17519 -25.61059 -24.21532 -24.11963 -22.19602 -21.98472 -19.89616 -18.87910 -18.58117 -17.91522 -17.20203 -17.02573 -16.57231 -16.08742 -15.87432 -15.77401 -15.42999 -15.32171 -15.29182 -15.12765 -15.04108 -14.87463 -14.77452 -14.39479 -14.26373 -14.24133 -14.02254 -13.97938 -13.69045 -13.50213 -13.42692 -13.39070 -13.31533 -13.24861 -13.05496 -12.77564 -12.46552 -12.45860 -12.33113 -12.08383 -11.96128 -11.75433 -11.61262 -11.42125 -11.07325 -10.72341 -10.28504 -10.26225 -10.18127 -9.70672 -9.33126 -5.21916 -4.82394 -3.05158 -0.63177 -0.47720 1.21204 1.72110 2.12717 2.76879 2.90360 3.12880 3.22697 3.34224 3.67605 3.70237 3.78724 4.05014 4.08394 4.19470 4.29977 4.46200 4.47113 4.55489 4.72907 4.73557 4.82212 4.82356 4.84713 4.95193 4.98858 5.04936 5.09249 5.24436 5.27832 5.36074 5.51786 5.54965 5.65979 6.72653 7.22948 8.11023 8.42535 Molecular weight = 343.12amu Principal moments of inertia in cm(-1) A = 0.024541 B = 0.002076 C = 0.002004 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1140.673666 B =13482.278861 C =13967.258858 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.126 4.126 3 C -0.120 4.120 4 C -0.086 4.086 5 C 0.146 3.854 6 N -0.722 5.722 7 C 0.709 3.291 8 O -0.593 6.593 9 N -0.669 5.669 10 C 0.229 3.771 11 C -0.101 4.101 12 C -0.009 4.009 13 C -0.122 4.122 14 C 0.372 3.628 15 F -0.073 7.073 16 F -0.113 7.113 17 F -0.213 7.213 18 F -0.241 7.241 19 F -0.230 7.230 20 C -0.158 4.158 21 C 0.476 3.524 22 O -0.743 6.743 23 O -0.738 6.738 24 H 0.039 0.961 25 H 0.041 0.959 26 H 0.092 0.908 27 H 0.091 0.909 28 H 0.038 0.962 29 H 0.040 0.960 30 H 0.058 0.942 31 H 0.054 0.946 32 H 0.074 0.926 33 H 0.080 0.920 34 H 0.413 0.587 35 H 0.432 0.568 36 H 0.184 0.816 37 H 0.231 0.769 38 H 0.193 0.807 39 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.026 4.221 27.369 28.832 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 C -0.176 4.176 2 C -0.129 4.129 3 C -0.177 4.177 4 C -0.124 4.124 5 C 0.022 3.978 6 N -0.376 5.376 7 C 0.410 3.590 8 O -0.471 6.471 9 N -0.317 5.317 10 C 0.131 3.869 11 C -0.121 4.121 12 C -0.027 4.027 13 C -0.140 4.140 14 C 0.366 3.634 15 F -0.073 7.073 16 F -0.112 7.112 17 F -0.212 7.212 18 F -0.240 7.240 19 F -0.228 7.228 20 C -0.178 4.178 21 C 0.316 3.684 22 O -0.662 6.662 23 O -0.656 6.656 24 H 0.058 0.942 25 H 0.060 0.940 26 H 0.111 0.889 27 H 0.110 0.890 28 H 0.057 0.943 29 H 0.059 0.941 30 H 0.077 0.923 31 H 0.073 0.927 32 H 0.092 0.908 33 H 0.098 0.902 34 H 0.250 0.750 35 H 0.272 0.728 36 H 0.201 0.799 37 H 0.248 0.752 38 H 0.210 0.790 39 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -8.514 4.888 26.922 28.656 hybrid contribution 2.148 -1.256 0.433 2.526 sum -6.366 3.632 27.355 28.320 Atomic orbital electron populations 1.21636 0.92650 1.01128 1.02179 1.21364 0.98012 0.97512 0.96014 1.21642 0.99883 0.94017 1.02148 1.21289 1.00408 0.98889 0.91786 1.21387 0.99659 0.95844 0.80861 1.45089 1.55403 1.33518 1.03628 1.15778 0.80307 0.82426 0.80531 1.90925 1.42555 1.27985 1.85637 1.42483 1.59416 1.28182 1.01642 1.16941 0.89792 0.97356 0.82834 1.22289 0.95475 0.95232 0.99093 1.21873 0.97571 0.96225 0.87009 1.22328 0.85271 1.00646 1.05762 1.26878 0.68877 1.05865 0.61773 1.99964 1.70905 1.82633 1.53819 1.99951 1.53848 1.94509 1.62875 1.99913 1.82651 1.73913 1.64715 1.99927 1.74780 1.53682 1.95579 1.99931 1.79156 1.77676 1.66053 1.21240 1.03079 1.06026 0.87488 1.19256 0.78528 0.82474 0.88166 1.90565 1.68924 1.74346 1.32348 1.90549 1.49059 1.34880 1.91121 0.94159 0.94009 0.88905 0.89013 0.94278 0.94102 0.92327 0.92700 0.90763 0.90161 0.75030 0.72798 0.79920 0.75250 0.78986 0.80166 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 306. 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 C -0.12 -4.40 8.03 71.98 0.58 -3.83 16 2 C -0.13 -5.48 0.72 -52.93 -0.04 -5.52 16 3 C -0.12 -4.53 8.03 71.98 0.58 -3.95 16 4 C -0.09 -2.94 3.67 30.59 0.11 -2.83 16 5 C 0.15 3.47 4.97 86.38 0.43 3.90 16 6 N -0.72 -12.33 5.56 -478.54 -2.66 -14.99 16 7 C 0.71 11.21 8.41 179.05 1.51 12.71 16 8 O -0.59 -12.31 13.79 -3.97 -0.05 -12.37 16 9 N -0.67 -5.93 5.34 -317.18 -1.69 -7.62 16 10 C 0.23 1.98 6.30 38.15 0.24 2.22 16 11 C -0.10 -0.56 8.70 22.39 0.19 -0.36 16 12 C -0.01 0.00 10.04 22.25 0.22 0.22 16 13 C -0.12 -0.75 8.62 22.29 0.19 -0.56 16 14 C 0.37 5.38 4.82 22.25 0.11 5.48 16 15 F -0.07 -2.48 16.67 44.97 0.75 -1.73 16 16 F -0.11 -2.88 15.31 44.97 0.69 -2.19 16 17 F -0.21 -6.27 15.30 44.97 0.69 -5.58 16 18 F -0.24 -6.62 15.31 44.97 0.69 -5.93 16 19 F -0.23 -6.83 15.31 44.97 0.69 -6.14 16 20 C -0.16 -1.77 8.54 22.39 0.19 -1.58 16 21 C 0.48 29.80 6.72 71.24 0.48 30.28 16 22 O -0.74 -52.48 17.67 19.04 0.34 -52.14 16 23 O -0.74 -50.61 16.88 19.06 0.32 -50.28 16 24 H 0.04 1.62 8.09 -2.39 -0.02 1.60 16 25 H 0.04 1.55 8.14 -2.39 -0.02 1.53 16 26 H 0.09 2.53 6.43 -2.39 -0.02 2.52 16 27 H 0.09 2.59 6.43 -2.39 -0.02 2.58 16 28 H 0.04 1.50 8.14 -2.38 -0.02 1.48 16 29 H 0.04 1.67 8.09 -2.39 -0.02 1.65 16 30 H 0.06 2.11 8.10 -2.39 -0.02 2.09 16 31 H 0.05 2.01 8.10 -2.38 -0.02 2.00 16 32 H 0.07 1.79 6.43 -2.39 -0.02 1.77 16 33 H 0.08 1.83 6.43 -2.39 -0.02 1.82 16 34 H 0.41 5.40 8.49 -92.71 -0.79 4.62 16 35 H 0.43 1.51 8.84 -92.70 -0.82 0.69 16 36 H 0.18 1.25 6.24 -2.91 -0.02 1.23 16 37 H 0.23 -1.97 8.06 -2.91 -0.02 -2.00 16 38 H 0.19 0.76 7.39 -2.91 -0.02 0.74 16 39 H 0.18 2.09 7.39 -2.91 -0.02 2.07 16 Total: -1.00 -99.10 345.47 2.67 -96.42 By element: Atomic # 1 Polarization: 28.24 SS G_CDS: -1.87 Total: 26.37 kcal Atomic # 6 Polarization: 31.40 SS G_CDS: 4.79 Total: 36.19 kcal Atomic # 7 Polarization: -18.26 SS G_CDS: -4.36 Total: -22.62 kcal Atomic # 8 Polarization: -115.39 SS G_CDS: 0.60 Total: -114.79 kcal Atomic # 9 Polarization: -25.08 SS G_CDS: 3.50 Total: -21.58 kcal Total: -99.10 2.67 -96.42 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. REAL300013493698.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 299.540 kcal (2) G-P(sol) polarization free energy of solvation -99.099 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 200.442 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.675 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.424 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.116 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.90 seconds