Wall clock time and date at job start Tue Jan 14 2020 12:21:33 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 1.21925 * 1 3 3 O 1.21921 * 120.00413 * 2 1 4 4 C 1.50698 * 119.99424 * 179.71438 * 2 1 3 5 5 H 1.09004 * 109.49411 * 120.00473 * 4 2 1 6 6 C 1.53035 * 109.50000 * 240.06584 * 4 2 1 7 7 C 1.53039 * 109.54267 * 181.31828 * 6 4 2 8 8 C 1.53191 * 109.31457 * 298.64045 * 7 6 4 9 9 N 1.46933 * 108.77559 * 54.62883 * 8 7 6 10 10 C 1.34779 * 120.62961 * 126.41472 * 9 8 7 11 11 O 1.21579 * 120.00018 * 175.47491 * 10 9 8 12 12 N 1.34777 * 119.99728 * 355.47547 * 10 9 8 13 13 C 1.39947 * 119.99517 * 187.09438 * 12 10 9 14 14 C 1.38860 * 120.07074 * 33.56245 * 13 12 10 15 15 C 1.38113 * 119.93039 * 179.97438 * 14 13 12 16 16 C 1.38284 * 120.06904 * 0.02562 * 15 14 13 17 Xx 1.81003 * 119.93102 * 179.97438 * 16 15 14 18 17 F 9.67256 * 132.66087 * 246.36588 * 9 1 2 19 18 F 1.61000 * 89.99848 * 134.99996 * 17 16 15 20 19 F 1.61001 * 89.99901 * 315.00244 * 17 16 15 21 20 F 1.60998 * 90.00216 * 225.00059 * 17 16 15 22 21 F 1.60999 * 89.99751 * 45.00411 * 17 16 15 23 22 C 1.38281 * 120.14160 * 359.97438 * 16 15 14 24 23 C 1.38118 * 120.06694 * 359.78458 * 23 16 15 25 24 C 1.46933 * 118.76319 * 306.41402 * 9 8 7 26 25 H 1.09001 * 109.46259 * 301.34449 * 6 4 2 27 26 H 1.09000 * 109.46006 * 61.30309 * 6 4 2 28 27 H 1.09001 * 109.49440 * 58.58919 * 7 6 4 29 28 H 1.08998 * 109.50514 * 178.68323 * 7 6 4 30 29 H 1.08994 * 109.59135 * 174.41982 * 8 7 6 31 30 H 1.09007 * 109.58528 * 294.84449 * 8 7 6 32 31 H 0.97000 * 120.00230 * 7.09458 * 12 10 9 33 32 H 1.08001 * 120.03513 * 359.95710 * 14 13 12 34 33 H 1.08000 * 119.96865 * 179.97438 * 15 14 13 35 34 H 1.08000 * 119.96901 * 180.02562 * 23 16 15 36 35 H 1.08002 * 120.03634 * 180.02562 * 24 23 16 37 36 H 1.09000 * 109.58772 * 293.81890 * 25 9 8 38 37 H 1.09007 * 109.58101 * 173.39570 * 25 9 8 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0065 5 1 2.5995 -1.3677 -0.8830 6 6 2.8514 -1.3815 1.2570 7 6 3.6418 -2.6920 1.2481 8 6 2.6657 -3.8725 1.2703 9 7 1.7236 -3.7282 0.1520 10 6 1.5468 -4.7312 -0.7307 11 8 0.7056 -4.6323 -1.6029 12 7 2.3026 -5.8440 -0.6465 13 6 2.2249 -6.8199 -1.6466 14 6 1.9918 -6.4488 -2.9642 15 6 1.9162 -7.4142 -3.9490 16 6 2.0718 -8.7493 -3.6238 17 9 1.8836 -11.1340 -6.0679 18 9 3.2772 -10.7341 -4.3134 19 9 0.6655 -9.2888 -5.5210 20 9 1.0339 -10.9111 -3.9665 21 9 2.9089 -9.1118 -5.8679 22 6 2.3040 -9.1221 -2.3126 23 6 2.3857 -8.1610 -1.3240 24 6 0.9776 -2.4699 0.0138 25 1 3.5440 -0.5398 1.2662 26 1 2.2220 -1.3432 2.1461 27 1 4.2529 -2.7421 0.3469 28 1 4.2849 -2.7351 2.1271 29 1 3.2185 -4.8058 1.1642 30 1 2.1171 -3.8753 2.2122 31 1 2.9003 -5.9684 0.1072 32 1 1.8695 -5.4063 -3.2187 33 1 1.7345 -7.1264 -4.9739 34 1 2.4256 -10.1655 -2.0618 35 1 2.5675 -8.4527 -0.3002 36 1 0.2912 -2.3579 0.8531 37 1 0.4168 -2.4784 -0.9209 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013477291.mol2 38 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 12:21:33 Heat of formation + Delta-G solvation = 218.349327 kcal Electronic energy + Delta-G solvation = -32040.848127 eV Core-core repulsion = 26405.985557 eV Total energy + Delta-G solvation = -5634.862570 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 341.106 amu Computer time = 16.70 seconds Orbital eigenvalues (eV) -44.54231 -44.28213 -43.90277 -43.69676 -43.41738 -42.35307 -40.85077 -39.86340 -38.09145 -36.32365 -34.99613 -33.94206 -32.89362 -32.09687 -30.57019 -26.51666 -25.18154 -24.67425 -23.56746 -22.47663 -20.98992 -19.95344 -19.78589 -18.67928 -17.27288 -17.07705 -16.70279 -16.38397 -16.23130 -15.95797 -15.82289 -15.54086 -15.38494 -15.29185 -15.17195 -15.05486 -14.80484 -14.76254 -14.50385 -14.30014 -14.18481 -14.08196 -13.96848 -13.94285 -13.75220 -13.65094 -13.49769 -13.29723 -13.15783 -12.91126 -12.47999 -12.44660 -12.14531 -12.07071 -11.95114 -11.90045 -11.57513 -11.40103 -11.05710 -10.75483 -10.40413 -10.30002 -10.02648 -9.69075 -9.40604 -5.22432 -4.79323 -2.97776 -0.74233 -0.41470 1.14822 1.63225 2.10469 2.50753 2.76407 2.98528 3.06652 3.34916 3.42784 3.77579 3.88525 3.96768 4.04584 4.09378 4.16423 4.25210 4.39360 4.44062 4.48169 4.58101 4.72003 4.73230 4.76563 4.79236 4.82138 4.98518 5.09508 5.23173 5.30887 5.34988 5.43499 5.70127 6.64706 7.18123 7.99373 8.29247 Molecular weight = 341.11amu Principal moments of inertia in cm(-1) A = 0.023813 B = 0.002498 C = 0.002389 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1175.545014 B =11207.641490 C =11719.722309 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 0.473 3.527 3 O -0.741 6.741 4 C -0.150 4.150 5 H 0.068 0.932 6 C -0.098 4.098 7 C -0.121 4.121 8 C 0.102 3.898 9 N -0.612 5.612 10 C 0.703 3.297 11 O -0.607 6.607 12 N -0.656 5.656 13 C 0.202 3.798 14 C -0.079 4.079 15 C -0.088 4.088 16 C 0.329 3.671 17 F -0.078 7.078 18 F -0.194 7.194 19 F -0.271 7.271 20 F -0.210 7.210 21 F -0.119 7.119 22 C -0.074 4.074 23 C -0.062 4.062 24 C 0.170 3.830 25 H 0.050 0.950 26 H 0.054 0.946 27 H 0.071 0.929 28 H 0.115 0.885 29 H 0.129 0.871 30 H 0.090 0.910 31 H 0.438 0.562 32 H 0.169 0.831 33 H 0.175 0.825 34 H 0.201 0.799 35 H 0.234 0.766 36 H 0.060 0.940 37 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.991 -23.850 5.738 27.305 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 -0.652 6.652 2 C 0.312 3.688 3 O -0.659 6.659 4 C -0.172 4.172 5 H 0.086 0.914 6 C -0.136 4.136 7 C -0.159 4.159 8 C -0.019 4.019 9 N -0.347 5.347 10 C 0.405 3.595 11 O -0.486 6.486 12 N -0.308 5.308 13 C 0.103 3.897 14 C -0.100 4.100 15 C -0.106 4.106 16 C 0.323 3.677 17 F -0.078 7.078 18 F -0.192 7.192 19 F -0.269 7.269 20 F -0.209 7.209 21 F -0.118 7.118 22 C -0.092 4.092 23 C -0.081 4.081 24 C 0.047 3.953 25 H 0.069 0.931 26 H 0.073 0.927 27 H 0.090 0.910 28 H 0.133 0.867 29 H 0.147 0.853 30 H 0.108 0.892 31 H 0.283 0.717 32 H 0.186 0.814 33 H 0.192 0.808 34 H 0.218 0.782 35 H 0.250 0.750 36 H 0.079 0.921 37 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 11.207 -23.276 5.258 26.363 hybrid contribution -0.292 -0.232 -1.372 1.422 sum 10.914 -23.508 3.887 26.208 Atomic orbital electron populations 1.90595 1.20036 1.91593 1.62930 1.19202 0.86136 0.88479 0.74947 1.90580 1.74470 1.37302 1.63581 1.22191 0.98494 0.95850 1.00655 0.91362 1.21293 0.97708 0.99584 0.95037 1.21927 0.97476 0.91880 1.04610 1.22169 0.90543 1.00131 0.89010 1.47458 1.44706 1.13499 1.29012 1.15918 0.81210 0.80505 0.81895 1.90985 1.37923 1.80755 1.38895 1.42529 1.44779 1.17256 1.26283 1.18003 0.94780 0.89269 0.87620 1.21282 1.00763 0.98884 0.89039 1.21538 0.99275 0.85213 1.04555 1.27322 1.13932 0.62907 0.63549 1.99963 1.88428 1.87333 1.32096 1.99930 1.98740 1.62460 1.58077 1.99925 1.38655 1.97157 1.91171 1.99913 1.88761 1.93976 1.38256 1.99950 1.51767 1.76959 1.83164 1.21832 0.98076 1.05805 0.83515 1.21431 1.01120 0.85653 0.99908 1.20868 0.92316 0.80191 1.01964 0.93141 0.92699 0.91030 0.86680 0.85347 0.89161 0.71742 0.81352 0.80784 0.78244 0.74975 0.92131 0.92049 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 312. 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 -51.20 16.82 19.04 0.32 -50.88 16 2 C 0.47 29.98 7.39 71.24 0.53 30.51 16 3 O -0.74 -52.34 17.81 19.05 0.34 -52.00 16 4 C -0.15 -6.67 2.75 -11.46 -0.03 -6.70 16 5 H 0.07 2.99 8.14 -2.39 -0.02 2.97 16 6 C -0.10 -3.30 5.09 30.62 0.16 -3.15 16 7 C -0.12 -2.12 6.08 30.67 0.19 -1.93 16 8 C 0.10 1.30 6.43 86.36 0.55 1.86 16 9 N -0.61 -14.63 2.97 -836.87 -2.49 -17.12 16 10 C 0.70 15.39 8.01 179.05 1.43 16.82 16 11 O -0.61 -19.22 13.56 -3.96 -0.05 -19.27 16 12 N -0.66 -5.67 5.25 -317.18 -1.67 -7.34 16 13 C 0.20 1.66 6.26 38.15 0.24 1.90 16 14 C -0.08 -1.11 8.65 22.39 0.19 -0.91 16 15 C -0.09 -1.35 8.61 22.25 0.19 -1.16 16 16 C 0.33 5.53 4.82 22.29 0.11 5.64 16 17 F -0.08 -2.79 16.66 44.97 0.75 -2.04 16 18 F -0.19 -5.23 15.30 44.97 0.69 -4.54 16 19 F -0.27 -9.21 15.31 44.97 0.69 -8.52 16 20 F -0.21 -6.34 15.31 44.97 0.69 -5.66 16 21 F -0.12 -3.46 15.30 44.97 0.69 -2.78 16 22 C -0.07 -0.54 8.61 22.25 0.19 -0.35 16 23 C -0.06 -0.06 9.96 22.39 0.22 0.16 16 24 C 0.17 6.58 5.05 86.36 0.44 7.01 16 25 H 0.05 1.89 8.06 -2.39 -0.02 1.87 16 26 H 0.05 1.86 8.14 -2.39 -0.02 1.84 16 27 H 0.07 1.23 8.14 -2.39 -0.02 1.21 16 28 H 0.11 1.21 8.14 -2.39 -0.02 1.19 16 29 H 0.13 0.12 5.58 -2.39 -0.01 0.11 16 30 H 0.09 1.02 8.14 -2.38 -0.02 1.00 16 31 H 0.44 -0.30 6.29 -92.71 -0.58 -0.88 16 32 H 0.17 3.08 6.49 -2.91 -0.02 3.06 16 33 H 0.17 2.87 7.39 -2.91 -0.02 2.85 16 34 H 0.20 0.90 7.39 -2.91 -0.02 0.88 16 35 H 0.23 -2.24 8.06 -2.91 -0.02 -2.26 16 36 H 0.06 2.49 7.95 -2.39 -0.02 2.48 16 37 H 0.06 2.77 7.03 -2.38 -0.02 2.75 16 Total: -1.00 -104.92 326.95 3.53 -101.39 By element: Atomic # 1 Polarization: 19.89 SS G_CDS: -0.83 Total: 19.06 kcal Atomic # 6 Polarization: 45.29 SS G_CDS: 4.41 Total: 49.70 kcal Atomic # 7 Polarization: -20.31 SS G_CDS: -4.15 Total: -24.46 kcal Atomic # 8 Polarization: -122.75 SS G_CDS: 0.61 Total: -122.14 kcal Atomic # 9 Polarization: -27.04 SS G_CDS: 3.50 Total: -23.54 kcal Total: -104.92 3.53 -101.39 kcal The number of atoms in the molecule is 37 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. REAL300013477291.mol2 38 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 319.735 kcal (2) G-P(sol) polarization free energy of solvation -104.916 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.819 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.530 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.386 kcal (6) G-S(sol) free energy of system = (1) + (5) 218.349 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.70 seconds