Wall clock time and date at job start Fri Jan 17 2020 00:25:24 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= 0 * 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.38383 * 119.83648 * 270.27204 * 5 4 2 7 7 C 1.37925 * 120.15908 * 179.97438 * 6 5 4 8 8 C 1.39715 * 119.83590 * 0.02562 * 7 6 5 9 9 C 1.47538 * 120.15477 * 180.02562 * 8 7 6 10 10 O 1.22291 * 120.00392 * 0.02562 * 9 8 7 11 11 O 1.22297 * 119.99667 * 179.97438 * 9 8 7 12 12 C 1.39718 * 119.68390 * 359.97438 * 8 7 6 13 13 C 1.37921 * 119.84100 * 359.73075 * 12 8 7 14 14 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 15 15 C 1.50704 * 109.46950 * 294.99510 * 14 2 1 16 16 C 1.38206 * 120.00403 * 270.27393 * 15 14 2 17 17 C 1.38249 * 120.00218 * 180.02562 * 16 15 14 18 18 C 1.38216 * 120.00147 * 359.97438 * 17 16 15 19 19 C 1.38253 * 119.99684 * 359.97438 * 18 17 16 20 Xx 1.81004 * 119.99949 * 179.97438 * 19 18 17 21 20 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 22 21 F 1.61005 * 89.99591 * 314.99947 * 20 19 18 23 22 F 1.60992 * 90.00258 * 134.99984 * 20 19 18 24 23 F 1.60993 * 89.99957 * 44.99685 * 20 19 18 25 24 F 1.61004 * 89.99954 * 225.00157 * 20 19 18 26 25 C 1.38211 * 120.00276 * 359.81782 * 19 18 17 27 26 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 28 27 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 29 28 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 30 29 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 31 30 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 32 31 H 1.07998 * 119.92060 * 359.97438 * 6 5 4 33 32 H 1.08002 * 120.07797 * 179.97438 * 7 6 5 34 33 H 1.08002 * 120.07758 * 179.97438 * 12 8 7 35 34 H 1.07997 * 119.92104 * 179.97438 * 13 12 8 36 35 H 1.08993 * 109.47334 * 54.99719 * 14 2 1 37 36 H 1.09003 * 109.46998 * 175.00272 * 14 2 1 38 37 H 1.08004 * 120.00014 * 359.97438 * 16 15 14 39 38 H 1.08001 * 120.00156 * 179.97438 * 17 16 15 40 39 H 1.08002 * 120.00171 * 179.97438 * 18 17 16 41 40 H 1.07994 * 120.00157 * 180.02562 * 26 19 18 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 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4268 6 6 0.3496 -0.1752 -3.0447 7 6 -0.0221 0.5336 -4.1680 8 6 0.8271 1.5167 -4.6822 9 6 0.4362 2.2795 -5.8831 10 8 -0.6334 2.0522 -6.4306 11 8 1.1815 3.1397 -6.3304 12 6 2.0476 1.7748 -4.0530 13 6 2.4034 1.0624 -2.9269 14 6 1.9587 -0.6926 1.1994 15 6 1.5601 0.0858 2.4268 16 6 2.3974 1.0654 2.9261 17 6 2.0320 1.7790 4.0524 18 6 0.8289 1.5132 4.6787 19 6 -0.0093 0.5340 4.1786 20 9 -2.9864 -0.1234 5.7280 21 9 -0.8457 0.2147 6.4295 22 9 -2.3231 0.1560 3.5691 23 9 -1.8732 1.7649 5.1161 24 9 -1.2956 -1.3943 4.8825 25 6 0.3541 -0.1765 3.0502 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 3.0450 -0.7707 -1.1559 30 1 1.5241 -1.6909 -1.2455 31 1 -0.3055 -0.9357 -2.6463 32 1 -0.9669 0.3284 -4.6494 33 1 2.7091 2.5331 -4.4453 34 1 3.3467 1.2606 -2.4398 35 1 1.5241 -1.6910 1.2453 36 1 3.0450 -0.7707 1.1557 37 1 3.3377 1.2728 2.4369 38 1 2.6865 2.5442 4.4428 39 1 0.5436 2.0704 5.5588 40 1 -0.3008 -0.9411 2.6593 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534607.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:25:24 Heat of formation + Delta-G solvation = 361.061648 kcal Electronic energy + Delta-G solvation = -32647.213421 eV Core-core repulsion = 27132.539404 eV Total energy + Delta-G solvation = -5514.674017 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.119 amu Computer time = 19.57 seconds Orbital eigenvalues (eV) -44.40380 -44.28146 -44.17942 -44.10504 -43.60388 -42.75387 -40.93919 -40.18185 -38.70651 -35.17537 -34.26128 -32.58906 -32.44276 -31.94288 -29.36016 -28.25069 -25.83895 -24.19190 -23.69100 -23.28748 -22.76103 -20.68562 -19.46031 -18.20763 -17.99841 -17.87522 -17.39662 -17.09394 -16.55542 -15.97604 -15.84153 -15.69169 -15.29145 -15.19111 -15.08924 -15.03654 -14.98859 -14.90013 -14.76302 -14.41188 -14.39121 -14.18689 -14.16596 -14.04893 -13.88439 -13.72730 -13.65141 -13.62646 -13.53208 -13.40499 -13.35049 -13.11649 -12.98385 -12.83457 -12.58540 -12.29062 -11.92149 -11.91312 -11.48539 -10.87283 -10.78617 -10.60412 -10.48578 -9.94491 -9.91979 -9.85100 -5.28076 -4.83058 -3.07577 -0.81718 -0.66659 -0.15166 0.42952 1.06983 1.87955 2.35340 2.47701 2.71018 2.91113 3.02223 3.26979 3.34024 3.36982 3.45985 3.58199 3.68005 3.77671 3.87935 4.01362 4.07116 4.14258 4.26709 4.28536 4.34549 4.45847 4.50004 4.51320 4.61451 4.69119 4.72124 4.77451 4.83394 4.86470 4.94334 5.05643 5.11609 5.31210 5.40897 5.78382 6.01432 7.79372 8.07895 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.076 4.076 2 N -0.374 5.374 3 H 0.440 0.560 4 C 0.066 3.934 5 C -0.121 4.121 6 C -0.088 4.088 7 C -0.113 4.113 8 C -0.163 4.163 9 C 0.477 3.523 10 O -0.737 6.737 11 O -0.734 6.734 12 C -0.110 4.110 13 C -0.078 4.078 14 C 0.050 3.950 15 C -0.073 4.073 16 C -0.043 4.043 17 C -0.047 4.047 18 C -0.113 4.113 19 C 0.312 3.688 20 F -0.213 7.213 21 F -0.169 7.169 22 F -0.159 7.159 23 F -0.169 7.169 24 F -0.158 7.158 25 C -0.101 4.101 26 H 0.150 0.850 27 H 0.113 0.887 28 H 0.104 0.896 29 H 0.194 0.806 30 H 0.170 0.830 31 H 0.176 0.824 32 H 0.091 0.909 33 H 0.098 0.902 34 H 0.194 0.806 35 H 0.175 0.825 36 H 0.215 0.785 37 H 0.236 0.764 38 H 0.210 0.790 39 H 0.169 0.831 40 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.774 -13.389 27.433 37.496 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 -0.219 4.219 2 N 0.048 4.952 3 H 0.279 0.721 4 C -0.054 4.054 5 C -0.122 4.122 6 C -0.106 4.106 7 C -0.132 4.132 8 C -0.165 4.165 9 C 0.318 3.682 10 O -0.656 6.656 11 O -0.653 6.653 12 C -0.129 4.129 13 C -0.096 4.096 14 C -0.069 4.069 15 C -0.074 4.074 16 C -0.060 4.060 17 C -0.064 4.064 18 C -0.130 4.130 19 C 0.308 3.692 20 F -0.213 7.213 21 F -0.168 7.168 22 F -0.158 7.158 23 F -0.168 7.168 24 F -0.157 7.157 25 C -0.119 4.119 26 H 0.169 0.831 27 H 0.131 0.869 28 H 0.123 0.877 29 H 0.211 0.789 30 H 0.187 0.813 31 H 0.193 0.807 32 H 0.109 0.891 33 H 0.117 0.883 34 H 0.211 0.789 35 H 0.192 0.808 36 H 0.232 0.768 37 H 0.252 0.748 38 H 0.227 0.773 39 H 0.186 0.814 40 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges 21.617 -13.444 27.078 37.165 hybrid contribution -2.689 0.998 -0.103 2.870 sum 18.928 -12.446 26.976 35.225 Atomic orbital electron populations 1.24427 0.77867 1.11062 1.08551 1.45395 1.15229 1.20346 1.14220 0.72150 1.22835 1.08078 0.97711 0.76726 1.19964 0.94057 0.98408 0.99764 1.21496 0.97680 0.98368 0.93078 1.21456 0.98677 0.95245 0.97828 1.21945 0.97844 0.98706 0.98032 1.18115 0.83471 0.81804 0.84775 1.90688 1.31543 1.75941 1.67403 1.90681 1.59860 1.42558 1.72185 1.21533 0.94159 1.00074 0.97126 1.21554 1.01067 0.93558 0.93411 1.23168 1.09468 0.98371 0.75886 1.19969 0.88616 0.99695 0.99074 1.22621 1.01273 0.89201 0.92894 1.22132 0.89185 1.00600 0.94442 1.22472 0.91293 0.95325 1.03952 1.27659 0.49196 1.02906 0.89444 2.00000 1.85318 1.62862 1.73128 1.99922 1.61127 1.86371 1.69375 1.99919 1.92436 1.78793 1.44608 1.99922 1.97116 1.39187 1.80541 1.99921 1.71310 1.50093 1.94333 1.22281 0.97945 1.01260 0.90393 0.83147 0.86860 0.87726 0.78900 0.81250 0.80659 0.89050 0.88334 0.78912 0.80780 0.76789 0.74792 0.77298 0.81368 0.78480 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 345. 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 -0.08 3.34 8.11 127.69 1.04 4.37 16 2 N -0.37 19.81 0.47 -931.65 -0.44 19.37 16 3 H 0.44 -24.68 8.30 -89.70 -0.74 -25.42 16 4 C 0.07 -3.15 4.81 85.56 0.41 -2.74 16 5 C -0.12 3.11 4.74 -19.79 -0.09 3.02 16 6 C -0.09 1.16 7.80 22.23 0.17 1.33 16 7 C -0.11 -1.19 9.60 22.55 0.22 -0.98 16 8 C -0.16 -3.72 5.87 -20.11 -0.12 -3.84 16 9 C 0.48 22.14 8.01 70.28 0.56 22.71 16 10 O -0.74 -40.09 17.25 17.81 0.31 -39.78 16 11 O -0.73 -39.32 17.25 17.79 0.31 -39.01 16 12 C -0.11 -0.95 9.60 22.55 0.22 -0.73 16 13 C -0.08 1.24 9.68 22.23 0.22 1.46 16 14 C 0.05 -2.87 4.81 85.56 0.41 -2.46 16 15 C -0.07 3.42 4.72 -19.86 -0.09 3.32 16 16 C -0.04 2.03 9.70 22.26 0.22 2.25 16 17 C -0.05 1.77 10.05 22.27 0.22 1.99 16 18 C -0.11 2.84 8.62 22.27 0.19 3.03 16 19 C 0.31 -6.19 4.82 22.27 0.11 -6.08 16 20 F -0.21 -3.63 16.66 44.97 0.75 -2.88 16 21 F -0.17 -0.83 15.32 44.97 0.69 -0.15 16 22 F -0.16 -0.05 15.30 44.97 0.69 0.64 16 23 F -0.17 -0.86 15.31 44.97 0.69 -0.17 16 24 F -0.16 -0.14 15.32 44.97 0.69 0.55 16 25 C -0.10 3.38 6.41 22.27 0.14 3.52 16 26 H 0.15 -7.15 8.08 -2.39 -0.02 -7.17 16 27 H 0.11 -4.77 5.94 -2.38 -0.01 -4.78 16 28 H 0.10 -3.70 5.92 -2.39 -0.01 -3.71 16 29 H 0.19 -10.85 7.96 -2.39 -0.02 -10.87 16 30 H 0.17 -8.77 8.03 -2.39 -0.02 -8.79 16 31 H 0.18 -4.10 7.92 -2.91 -0.02 -4.12 16 32 H 0.09 1.67 7.65 -2.91 -0.02 1.65 16 33 H 0.10 1.51 7.65 -2.91 -0.02 1.49 16 34 H 0.19 -5.63 8.06 -2.91 -0.02 -5.65 16 35 H 0.17 -10.43 8.03 -2.39 -0.02 -10.45 16 36 H 0.22 -14.27 7.97 -2.39 -0.02 -14.29 16 37 H 0.24 -13.59 8.06 -2.91 -0.02 -13.61 16 38 H 0.21 -8.77 8.06 -2.91 -0.02 -8.79 16 39 H 0.17 -3.43 7.40 -2.91 -0.02 -3.45 16 40 H 0.20 -6.86 7.30 -2.91 -0.02 -6.88 16 Total: 0.00 -162.56 352.54 6.45 -156.11 By element: Atomic # 1 Polarization: -123.80 SS G_CDS: -1.05 Total: -124.85 kcal Atomic # 6 Polarization: 26.36 SS G_CDS: 3.82 Total: 30.17 kcal Atomic # 7 Polarization: 19.81 SS G_CDS: -0.44 Total: 19.37 kcal Atomic # 8 Polarization: -79.41 SS G_CDS: 0.61 Total: -78.79 kcal Atomic # 9 Polarization: -5.51 SS G_CDS: 3.50 Total: -2.01 kcal Total: -162.56 6.45 -156.11 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. REAL300018534607.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 517.172 kcal (2) G-P(sol) polarization free energy of solvation -162.559 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 354.613 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 6.448 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -156.111 kcal (6) G-S(sol) free energy of system = (1) + (5) 361.062 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.57 seconds