Wall clock time and date at job start Mon Jan 13 2020 17:43:20 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 1.21922 * 1 3 3 O 1.21926 * 120.00089 * 2 1 4 4 C 1.50700 * 119.99918 * 179.73073 * 2 1 3 5 5 C 1.53405 * 109.45736 * 316.28583 * 4 2 1 6 6 C 1.52151 * 107.84420 * 64.32087 * 5 4 2 7 7 C 1.33091 * 113.76094 * 58.27745 * 6 5 4 8 8 C 1.52149 * 113.75634 * 0.02562 * 7 6 5 9 9 C 1.53491 * 107.68449 * 58.41021 * 8 7 6 10 10 C 1.53026 * 109.53690 * 304.17936 * 9 8 7 11 11 C 1.53035 * 109.45948 * 76.36587 * 4 2 1 12 12 C 1.50699 * 109.45600 * 0.02562 * 11 4 2 13 13 O 1.21290 * 119.99917 * 275.89328 * 12 11 4 14 14 N 1.34779 * 120.00207 * 95.89512 * 12 11 4 15 15 C 1.39921 * 120.00005 * 184.08112 * 14 12 11 16 16 C 1.38855 * 120.07213 * 328.59280 * 15 14 12 17 17 C 1.38128 * 119.92830 * 180.02562 * 16 15 14 18 18 C 1.38263 * 120.07474 * 0.02562 * 17 16 15 19 19 C 1.38302 * 120.13887 * 0.02562 * 18 17 16 20 Xx 1.80999 * 119.96644 * 179.97438 * 19 18 17 21 20 F 8.28218 * 96.27295 * 316.84646 * 2 1 3 22 21 F 1.60999 * 89.99785 * 315.00240 * 20 19 18 23 22 F 1.61000 * 89.99973 * 134.99799 * 20 19 18 24 23 F 1.61001 * 89.99721 * 44.99956 * 20 19 18 25 24 F 1.60996 * 90.00053 * 225.00164 * 20 19 18 26 25 C 1.38093 * 120.06850 * 359.67974 * 19 18 17 27 26 H 1.09001 * 109.45888 * 196.33626 * 4 2 1 28 27 H 1.09004 * 110.76318 * 302.25415 * 5 4 2 29 28 H 1.08002 * 123.11483 * 238.24503 * 6 5 4 30 29 H 1.07999 * 123.11867 * 179.97438 * 7 6 5 31 30 H 1.09004 * 110.77161 * 179.66695 * 8 7 6 32 31 H 1.08994 * 109.46245 * 64.19746 * 9 8 7 33 32 H 1.09000 * 109.45851 * 184.16211 * 9 8 7 34 33 H 1.08997 * 109.46038 * 239.98300 * 10 9 8 35 34 H 1.08999 * 109.46239 * 120.01897 * 10 9 8 36 35 H 1.08997 * 109.45437 * 119.95275 * 11 4 2 37 36 H 0.96995 * 119.99588 * 4.08173 * 14 12 11 38 37 H 1.08003 * 120.03297 * 359.97438 * 16 15 14 39 38 H 1.07999 * 119.96241 * 179.97438 * 17 16 15 40 39 H 1.07994 * 119.93096 * 179.97438 * 18 17 16 41 40 H 1.08006 * 120.03384 * 179.97438 * 26 19 18 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 1.3228 -2.2657 1.0102 6 6 -0.0827 -2.5754 0.5165 7 6 -0.1172 -3.1130 -0.7005 8 6 1.2565 -3.2990 -1.3276 9 6 2.0781 -4.1974 -0.3927 10 6 2.1178 -3.5793 1.0066 11 6 1.9330 -1.9233 -1.3932 12 6 1.1541 -1.0234 -2.3176 13 8 -0.0558 -1.0985 -2.3598 14 7 1.8017 -0.1352 -3.0974 15 6 1.0753 0.7585 -3.8920 16 6 -0.1591 0.3861 -4.4075 17 6 -0.8735 1.2705 -5.1920 18 6 -0.3606 2.5252 -5.4646 19 6 0.8691 2.8988 -4.9536 20 9 2.1242 6.0059 -5.6307 21 9 1.1216 4.3716 -6.8602 22 9 1.9511 4.7129 -3.7676 23 9 0.0984 5.1948 -5.0002 24 9 2.9743 3.8896 -5.6276 25 6 1.5854 2.0215 -4.1636 26 1 3.0084 -1.1251 0.2944 27 1 1.3051 -1.8276 2.0082 28 1 -0.9699 -2.3779 1.0998 29 1 -1.0351 -3.3921 -1.1965 30 1 1.1720 -3.7466 -2.3179 31 1 1.6183 -5.1842 -0.3408 32 1 3.0936 -4.2898 -0.7778 33 1 3.1521 -3.3783 1.2856 34 1 1.6768 -4.2728 1.7226 35 1 2.9499 -2.0363 -1.7691 36 1 2.7714 -0.1155 -3.1078 37 1 -0.5598 -0.5943 -4.1960 38 1 -1.8334 0.9813 -5.5936 39 1 -0.9209 3.2147 -6.0786 40 1 2.5458 2.3137 -3.7651 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674688.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 17:43:20 Heat of formation + Delta-G solvation = 233.700969 kcal Electronic energy + Delta-G solvation = -36947.527939 eV Core-core repulsion = 31122.304696 eV Total energy + Delta-G solvation = -5825.223243 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 364.111 amu Computer time = 21.65 seconds Orbital eigenvalues (eV) -44.37486 -44.21184 -44.16336 -44.04152 -43.50972 -42.67769 -41.38063 -39.44304 -38.77199 -36.13227 -34.65254 -32.76861 -32.52274 -31.89092 -31.45121 -30.80616 -25.67217 -24.27041 -24.01962 -23.16871 -22.17737 -21.57111 -20.06205 -19.08625 -18.23323 -18.03557 -17.67235 -17.03328 -16.85343 -16.57232 -15.98362 -15.85611 -15.44416 -15.30210 -15.21821 -15.00158 -14.94033 -14.73965 -14.63902 -14.46370 -14.18299 -14.16001 -14.10351 -14.02939 -13.92101 -13.88350 -13.68822 -13.63533 -13.58242 -13.56162 -13.26992 -13.04181 -12.98791 -12.80966 -12.30529 -12.27120 -11.96061 -11.85477 -11.69869 -11.39004 -11.22973 -10.90863 -10.72154 -10.65881 -10.14093 -9.98751 -9.75400 -9.50716 -9.10419 -5.23692 -4.77406 -3.20510 -0.68754 -0.51433 1.39473 1.59525 1.74571 2.12255 2.80731 3.10540 3.12261 3.27568 3.39705 3.60296 3.66223 3.72602 3.88388 4.05536 4.15110 4.22150 4.29574 4.38356 4.40975 4.43444 4.53506 4.61147 4.63547 4.69001 4.74476 4.80750 4.90618 4.99740 5.09412 5.16304 5.24689 5.27545 5.28939 5.40232 5.45853 5.95601 6.13007 6.28356 6.99509 8.23714 8.56827 Molecular weight = 364.11amu Principal moments of inertia in cm(-1) A = 0.018849 B = 0.003137 C = 0.003002 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1485.100392 B = 8924.083066 C = 9324.227271 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.693 6.693 2 C 0.469 3.531 3 O -0.750 6.750 4 C -0.134 4.134 5 C -0.047 4.047 6 C -0.139 4.139 7 C -0.151 4.151 8 C -0.035 4.035 9 C -0.102 4.102 10 C -0.106 4.106 11 C -0.074 4.074 12 C 0.519 3.481 13 O -0.495 6.495 14 N -0.662 5.662 15 C 0.218 3.782 16 C -0.115 4.115 17 C -0.005 4.005 18 C -0.124 4.124 19 C 0.356 3.644 20 F -0.220 7.220 21 F -0.141 7.141 22 F -0.179 7.179 23 F -0.158 7.158 24 F -0.165 7.165 25 C -0.165 4.165 26 H 0.074 0.926 27 H 0.044 0.956 28 H 0.083 0.917 29 H 0.114 0.886 30 H 0.109 0.891 31 H 0.087 0.913 32 H 0.093 0.907 33 H 0.075 0.925 34 H 0.074 0.926 35 H 0.126 0.874 36 H 0.427 0.573 37 H 0.187 0.813 38 H 0.240 0.760 39 H 0.201 0.799 40 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.228 -15.569 -11.271 19.222 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 -0.608 6.608 2 C 0.307 3.693 3 O -0.671 6.671 4 C -0.156 4.156 5 C -0.066 4.066 6 C -0.157 4.157 7 C -0.169 4.169 8 C -0.054 4.054 9 C -0.139 4.139 10 C -0.143 4.143 11 C -0.096 4.096 12 C 0.308 3.692 13 O -0.367 6.367 14 N -0.307 5.307 15 C 0.120 3.880 16 C -0.135 4.135 17 C -0.022 4.022 18 C -0.142 4.142 19 C 0.350 3.650 20 F -0.220 7.220 21 F -0.140 7.140 22 F -0.177 7.177 23 F -0.157 7.157 24 F -0.164 7.164 25 C -0.186 4.186 26 H 0.093 0.907 27 H 0.063 0.937 28 H 0.102 0.898 29 H 0.131 0.869 30 H 0.127 0.873 31 H 0.106 0.894 32 H 0.111 0.889 33 H 0.094 0.906 34 H 0.093 0.907 35 H 0.144 0.856 36 H 0.265 0.735 37 H 0.203 0.797 38 H 0.256 0.744 39 H 0.218 0.782 40 H 0.185 0.815 Dipole moment (debyes) X Y Z Total from point charges -1.276 -15.425 -11.173 19.089 hybrid contribution 1.314 2.480 0.603 2.871 sum 0.038 -12.945 -10.570 16.712 Atomic orbital electron populations 1.90664 1.18794 1.90690 1.60683 1.18987 0.86627 0.87686 0.75999 1.90631 1.74657 1.37386 1.64402 1.22246 1.00272 0.97928 0.95116 1.20473 0.94094 0.95760 0.96263 1.23220 0.95796 0.98045 0.98634 1.23372 0.97519 1.01805 0.94253 1.20609 0.92391 0.91699 1.00657 1.21670 1.00801 0.98274 0.93129 1.21703 0.99659 0.94129 0.98857 1.21421 1.00917 0.94818 0.92396 1.21250 0.88853 0.80398 0.78699 1.90614 1.14505 1.67940 1.63653 1.43797 1.11528 1.33049 1.42336 1.17617 0.93898 0.84366 0.92166 1.22342 0.92379 1.04373 0.94401 1.21983 1.00662 0.85171 0.94388 1.22286 0.90981 0.97532 1.03398 1.27280 0.89375 0.45022 1.03353 2.00000 1.45786 1.97972 1.78209 1.99916 1.54416 1.98114 1.61530 1.99923 1.73858 1.90627 1.53326 1.99917 1.23010 1.97730 1.95035 1.99921 1.46393 1.80831 1.89239 1.21287 1.06625 0.89434 1.01230 0.90714 0.93715 0.89836 0.86856 0.87316 0.89405 0.88858 0.90647 0.90736 0.85629 0.73463 0.79654 0.74418 0.78228 0.81471 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 343. 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 -0.69 -45.04 14.03 25.20 0.35 -44.68 16 2 C 0.47 27.62 5.19 71.24 0.37 27.99 16 3 O -0.75 -50.70 17.99 19.04 0.34 -50.36 16 4 C -0.13 -5.66 2.59 -11.39 -0.03 -5.69 16 5 C -0.05 -1.78 3.05 -10.76 -0.03 -1.81 16 6 C -0.14 -5.48 7.67 25.00 0.19 -5.29 16 7 C -0.15 -5.04 7.66 25.00 0.19 -4.85 16 8 C -0.03 -0.89 3.01 -10.76 -0.03 -0.92 16 9 C -0.10 -1.97 5.67 30.77 0.17 -1.79 16 10 C -0.11 -2.64 5.68 30.79 0.17 -2.46 16 11 C -0.07 -2.31 2.53 -11.38 -0.03 -2.34 16 12 C 0.52 18.25 4.64 87.66 0.41 18.66 16 13 O -0.50 -19.78 10.46 16.05 0.17 -19.61 16 14 N -0.66 -19.79 5.35 -303.50 -1.62 -21.41 16 15 C 0.22 6.15 6.36 38.15 0.24 6.40 16 16 C -0.12 -2.53 8.72 22.39 0.20 -2.33 16 17 C 0.00 -0.07 10.04 22.25 0.22 0.16 16 18 C -0.12 -2.38 8.62 22.29 0.19 -2.19 16 19 C 0.36 10.45 4.82 22.25 0.11 10.56 16 20 F -0.22 -10.51 16.65 44.97 0.75 -9.76 16 21 F -0.14 -5.04 15.31 44.97 0.69 -4.35 16 22 F -0.18 -8.33 15.29 44.97 0.69 -7.64 16 23 F -0.16 -6.33 15.29 44.97 0.69 -5.64 16 24 F -0.17 -6.64 15.33 44.97 0.69 -5.95 16 25 C -0.17 -4.99 8.53 22.39 0.19 -4.79 16 26 H 0.07 3.02 8.14 -2.39 -0.02 3.00 16 27 H 0.04 1.86 8.14 -2.39 -0.02 1.84 16 28 H 0.08 3.59 8.06 -2.91 -0.02 3.56 16 29 H 0.11 3.62 8.06 -2.91 -0.02 3.59 16 30 H 0.11 2.11 8.14 -2.38 -0.02 2.09 16 31 H 0.09 1.39 8.14 -2.39 -0.02 1.37 16 32 H 0.09 1.30 8.14 -2.39 -0.02 1.28 16 33 H 0.07 1.66 8.14 -2.39 -0.02 1.64 16 34 H 0.07 1.66 8.14 -2.39 -0.02 1.64 16 35 H 0.13 2.77 8.08 -2.39 -0.02 2.75 16 36 H 0.43 10.27 8.76 -92.71 -0.81 9.46 16 37 H 0.19 4.11 5.96 -2.91 -0.02 4.09 16 38 H 0.24 0.63 8.06 -2.91 -0.02 0.60 16 39 H 0.20 2.92 7.39 -2.91 -0.02 2.90 16 40 H 0.17 5.40 7.39 -2.91 -0.02 5.38 16 Total: -1.00 -99.07 339.24 4.18 -94.89 By element: Atomic # 1 Polarization: 46.31 SS G_CDS: -1.10 Total: 45.21 kcal Atomic # 6 Polarization: 26.76 SS G_CDS: 2.54 Total: 29.30 kcal Atomic # 7 Polarization: -19.79 SS G_CDS: -1.62 Total: -21.41 kcal Atomic # 8 Polarization: -115.52 SS G_CDS: 0.86 Total: -114.65 kcal Atomic # 9 Polarization: -36.84 SS G_CDS: 3.50 Total: -33.34 kcal Total: -99.07 4.18 -94.89 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. REAL300000674688.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 328.592 kcal (2) G-P(sol) polarization free energy of solvation -99.072 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 229.519 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.182 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.891 kcal (6) G-S(sol) free energy of system = (1) + (5) 233.701 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.65 seconds