Wall clock time and date at job start Tue Jan 14 2020 12:59:04 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21928 * 1 3 3 O 1.21921 * 119.99540 * 2 1 4 4 C 1.50694 * 120.00182 * 179.72663 * 2 1 3 5 5 C 1.53294 * 109.51299 * 245.25374 * 4 2 1 6 6 N 1.47157 * 108.38734 * 172.22318 * 5 4 2 7 7 C 1.34774 * 120.98120 * 129.48305 * 6 5 4 8 8 O 1.21592 * 120.00204 * 354.77648 * 7 6 5 9 9 N 1.34776 * 119.99816 * 174.77898 * 7 6 5 10 10 C 1.39945 * 119.99822 * 185.29824 * 9 7 6 11 11 C 1.38840 * 120.07526 * 33.36053 * 10 9 7 12 12 C 1.38130 * 119.93383 * 179.97438 * 11 10 9 13 13 C 1.38253 * 120.06919 * 0.02562 * 12 11 10 14 14 C 1.38307 * 120.14083 * 0.02562 * 13 12 11 15 Xx 1.81006 * 119.96531 * 179.97438 * 14 13 12 16 15 F 8.90196 * 159.75909 * 292.27579 * 6 1 2 17 16 F 1.60999 * 90.00157 * 315.00346 * 15 14 13 18 17 F 1.61001 * 89.99521 * 134.99963 * 15 14 13 19 18 F 1.61005 * 89.99644 * 45.00253 * 15 14 13 20 19 F 1.60994 * 90.00035 * 225.00200 * 15 14 13 21 20 C 1.38089 * 120.06768 * 359.70172 * 14 13 12 22 21 C 1.47151 * 118.03416 * 309.46408 * 6 5 4 23 22 C 1.53300 * 108.38622 * 50.53340 * 22 6 5 24 23 O 1.42965 * 109.51014 * 4.99343 * 4 2 1 25 24 H 1.08997 * 109.51415 * 125.09423 * 4 2 1 26 25 H 1.08998 * 109.68122 * 291.94970 * 5 4 2 27 26 H 1.09000 * 109.68657 * 52.49961 * 5 4 2 28 27 H 0.97000 * 119.99961 * 5.29135 * 9 7 6 29 28 H 1.08005 * 120.02967 * 359.96728 * 11 10 9 30 29 H 1.07999 * 119.96866 * 180.02562 * 12 11 10 31 30 H 1.08007 * 119.93377 * 179.97438 * 13 12 11 32 31 H 1.08002 * 120.03460 * 180.02562 * 21 14 13 33 32 H 1.09001 * 109.68029 * 170.25641 * 22 6 5 34 33 H 1.08996 * 109.67828 * 290.81248 * 22 6 5 35 34 H 1.08999 * 109.50943 * 67.62200 * 23 22 6 36 35 H 1.08994 * 109.51050 * 187.77393 * 23 22 6 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0062 5 6 2.7526 -1.4397 1.3191 6 7 3.3247 -2.7941 1.3823 7 6 4.6305 -2.9835 1.6568 8 8 5.3744 -2.0275 1.7628 9 7 5.1118 -4.2325 1.8138 10 6 6.4408 -4.4259 2.2076 11 6 7.0512 -3.5205 3.0650 12 6 8.3628 -3.7146 3.4522 13 6 9.0680 -4.8087 2.9864 14 6 8.4632 -5.7119 2.1312 15 9 10.2161 -8.4149 0.9834 16 9 10.6562 -6.1936 1.2218 17 9 8.1258 -8.0912 1.8256 18 9 9.9480 -7.4123 3.0100 19 9 8.8340 -6.8725 0.0374 20 6 7.1504 -5.5266 1.7449 21 6 2.4288 -3.9354 1.1373 22 6 1.6647 -3.6792 -0.1667 23 8 1.0490 -2.3903 -0.1059 24 1 2.6664 -1.3290 -0.8343 25 1 3.5537 -0.7011 1.3477 26 1 2.0802 -1.2856 2.1630 27 1 4.5371 -4.9974 1.6541 28 1 6.5010 -2.6653 3.4289 29 1 8.8381 -3.0109 4.1195 30 1 10.0936 -4.9581 3.2902 31 1 6.6785 -6.2325 1.0775 32 1 3.0155 -4.8495 1.0455 33 1 1.7238 -4.0324 1.9629 34 1 2.3578 -3.7123 -1.0073 35 1 0.8981 -4.4432 -0.2956 RHF calculation, no. of doubly occupied orbitals= 65 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013493683.mol2 36 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 12:59:04 Heat of formation + Delta-G solvation = 227.244176 kcal Electronic energy + Delta-G solvation = -32502.709383 eV Core-core repulsion = 26705.087950 eV Total energy + Delta-G solvation = -5797.621434 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 343.090 amu Computer time = 36.19 seconds Orbital eigenvalues (eV) -43.15724 -43.03529 -42.92006 -42.85496 -42.58195 -41.63774 -40.04126 -38.51433 -36.74863 -35.63679 -34.78126 -32.39810 -32.05065 -31.21990 -30.49624 -27.68468 -24.61425 -23.80314 -23.61507 -22.20822 -20.17558 -19.10793 -18.39961 -17.79373 -17.31284 -16.56847 -15.94941 -15.73424 -15.61941 -15.08225 -14.97039 -14.79357 -14.46136 -14.35301 -14.14840 -13.94572 -13.57033 -13.47606 -13.29481 -13.19866 -13.08386 -13.04276 -12.96023 -12.92562 -12.80615 -12.61669 -12.58995 -12.50197 -12.46634 -12.36959 -11.99547 -11.44996 -11.22166 -11.15997 -10.71621 -10.68735 -10.44218 -10.31554 -10.14593 -9.82531 -9.28308 -8.53293 -7.84055 -7.71045 -7.28810 -4.09172 -3.59671 -2.60964 -0.13355 -0.04142 1.84042 2.27963 2.76401 3.14016 3.34480 3.63136 3.79504 4.09576 4.11802 4.17035 4.56603 4.71786 4.74981 4.89175 4.99353 5.10043 5.14497 5.15549 5.34374 5.47378 5.50180 5.68523 5.76520 5.86619 5.92648 6.08171 6.24742 6.52159 6.59974 7.30408 7.68006 7.95833 10.28580 10.71881 Molecular weight = 343.09amu Principal moments of inertia in cm(-1) A = 0.022255 B = 0.002663 C = 0.002525 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1257.822107 B =10512.041417 C =11087.639857 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.667 6.667 2 C 0.508 3.492 3 O -0.683 6.683 4 C 0.011 3.989 5 C 0.117 3.883 6 N -0.614 5.614 7 C 0.707 3.293 8 O -0.560 6.560 9 N -0.681 5.681 10 C 0.238 3.762 11 C -0.104 4.104 12 C -0.038 4.038 13 C -0.132 4.132 14 C 0.398 3.602 15 F -0.139 7.139 16 F -0.163 7.163 17 F -0.178 7.178 18 F -0.172 7.172 19 F -0.164 7.164 20 C -0.160 4.160 21 C 0.072 3.928 22 C 0.039 3.961 23 O -0.344 6.344 24 H 0.058 0.942 25 H 0.110 0.890 26 H 0.079 0.921 27 H 0.416 0.584 28 H 0.179 0.821 29 H 0.185 0.815 30 H 0.183 0.817 31 H 0.185 0.815 32 H 0.077 0.923 33 H 0.086 0.914 34 H 0.048 0.952 35 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.555 -14.428 9.970 22.166 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 -0.580 6.580 2 C 0.340 3.660 3 O -0.600 6.600 4 C -0.051 4.051 5 C -0.004 4.004 6 N -0.350 5.350 7 C 0.409 3.591 8 O -0.436 6.436 9 N -0.330 5.330 10 C 0.139 3.861 11 C -0.125 4.125 12 C -0.056 4.056 13 C -0.150 4.150 14 C 0.392 3.608 15 F -0.139 7.139 16 F -0.161 7.161 17 F -0.176 7.176 18 F -0.171 7.171 19 F -0.162 7.162 20 C -0.181 4.181 21 C -0.052 4.052 22 C -0.040 4.040 23 O -0.261 6.261 24 H 0.076 0.924 25 H 0.128 0.872 26 H 0.097 0.903 27 H 0.256 0.744 28 H 0.196 0.804 29 H 0.202 0.798 30 H 0.200 0.800 31 H 0.202 0.798 32 H 0.096 0.904 33 H 0.104 0.896 34 H 0.067 0.933 35 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges 13.465 -13.222 10.017 21.365 hybrid contribution 0.934 -2.325 -0.785 2.626 sum 14.400 -15.548 9.232 23.115 Atomic orbital electron populations 1.90676 1.17297 1.89590 1.60445 1.17739 0.86477 0.84488 0.77285 1.90726 1.74106 1.31991 1.63132 1.24299 0.93204 0.92665 0.94886 1.22255 0.98434 0.80345 0.99405 1.47630 1.05931 1.09503 1.71966 1.15707 0.82792 0.82126 0.78429 1.90982 1.56088 1.39108 1.57386 1.42974 1.09147 1.09356 1.71559 1.16877 0.84587 0.91912 0.92685 1.21980 0.95889 1.00220 0.94367 1.21313 0.92946 0.92733 0.98613 1.21920 1.05661 0.91425 0.96018 1.26209 0.80513 0.57577 0.96542 2.00000 1.92407 1.73395 1.48144 1.99923 1.84742 1.52760 1.78708 1.99919 1.68879 1.83306 1.65494 1.99920 1.95908 1.93649 1.27584 1.99921 1.99633 1.70777 1.45867 1.21281 0.90370 1.01620 1.04816 1.22525 0.93899 0.87808 1.00955 1.22918 0.97590 0.89074 0.94399 1.88267 1.31880 1.12140 1.93847 0.92423 0.87220 0.90288 0.74423 0.80391 0.79766 0.79978 0.79826 0.90446 0.89566 0.93325 0.87909 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 748. 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 -0.67 -23.08 17.41 -26.61 -0.46 -23.55 16 2 C 0.51 15.86 7.41 36.00 0.27 16.12 16 3 O -0.68 -23.12 17.96 -20.23 -0.36 -23.49 16 4 C 0.01 0.25 3.27 -27.73 -0.09 0.16 16 5 C 0.12 2.25 5.90 -3.53 -0.02 2.23 16 6 N -0.61 -8.54 3.02 -178.00 -0.54 -9.07 16 7 C 0.71 8.79 8.05 -86.92 -0.70 8.09 16 8 O -0.56 -8.60 13.50 5.28 0.07 -8.53 16 9 N -0.68 -5.26 5.25 -14.22 -0.07 -5.33 16 10 C 0.24 1.64 6.28 -83.69 -0.53 1.11 16 11 C -0.10 -0.62 8.66 -39.40 -0.34 -0.96 16 12 C -0.04 -0.13 10.04 -39.62 -0.40 -0.53 16 13 C -0.13 -0.70 8.62 -39.55 -0.34 -1.04 16 14 C 0.40 3.41 4.82 -39.61 -0.19 3.22 16 15 F -0.14 -2.55 16.66 2.25 0.04 -2.51 16 16 F -0.16 -2.38 15.31 2.25 0.03 -2.35 16 17 F -0.18 -2.59 15.30 2.25 0.03 -2.56 16 18 F -0.17 -2.45 15.31 2.25 0.03 -2.41 16 19 F -0.16 -2.49 15.32 2.25 0.03 -2.46 16 20 C -0.16 -1.12 8.53 -39.39 -0.34 -1.46 16 21 C 0.07 0.75 6.57 -3.53 -0.02 0.72 16 22 C 0.04 0.53 6.99 37.31 0.26 0.79 16 23 O -0.34 -7.37 9.92 -55.00 -0.55 -7.92 16 24 H 0.06 1.33 8.14 -51.93 -0.42 0.90 16 25 H 0.11 2.26 7.06 -51.93 -0.37 1.89 16 26 H 0.08 1.54 8.14 -51.93 -0.42 1.11 16 27 H 0.42 2.03 6.37 -40.82 -0.26 1.77 16 28 H 0.18 1.24 6.42 -52.48 -0.34 0.90 16 29 H 0.19 -0.03 8.06 -52.49 -0.42 -0.45 16 30 H 0.18 0.77 7.39 -52.48 -0.39 0.38 16 31 H 0.18 1.16 7.39 -52.49 -0.39 0.77 16 32 H 0.08 0.45 5.77 -51.93 -0.30 0.15 16 33 H 0.09 0.85 8.14 -51.93 -0.42 0.42 16 34 H 0.05 0.64 8.14 -51.93 -0.42 0.21 16 35 H 0.10 1.09 8.14 -51.93 -0.42 0.67 16 LS Contribution 319.25 15.07 4.81 4.81 Total: -1.00 -44.22 319.25 -3.94 -48.16 By element: Atomic # 1 Polarization: 13.31 SS G_CDS: -4.58 Total: 8.74 kcal Atomic # 6 Polarization: 30.90 SS G_CDS: -2.44 Total: 28.46 kcal Atomic # 7 Polarization: -13.80 SS G_CDS: -0.61 Total: -14.41 kcal Atomic # 8 Polarization: -62.18 SS G_CDS: -1.30 Total: -63.48 kcal Atomic # 9 Polarization: -12.46 SS G_CDS: 0.18 Total: -12.28 kcal Total LS contribution 4.81 Total: 4.81 kcal Total: -44.22 -3.94 -48.16 kcal The number of atoms in the molecule is 35 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. REAL300013493683.mol2 36 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 275.406 kcal (2) G-P(sol) polarization free energy of solvation -44.220 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 231.186 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.942 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.161 kcal (6) G-S(sol) free energy of system = (1) + (5) 227.244 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.19 seconds