Wall clock time and date at job start Mon Jan 13 2020 22:03:43 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 1.22601 * 1 3 3 O 1.22594 * 119.99787 * 2 1 4 4 C 1.40891 * 119.99997 * 179.97438 * 2 1 3 5 5 C 1.35945 * 119.99848 * 0.27999 * 4 2 1 6 6 C 1.41492 * 119.99574 * 179.72465 * 5 4 2 7 7 C 1.36629 * 125.69520 * 179.72009 * 6 5 4 8 8 C 1.41582 * 106.59057 * 179.85101 * 7 6 5 9 9 C 1.47513 * 126.75005 * 180.14882 * 8 7 6 10 10 O 1.21591 * 120.00339 * 140.04777 * 9 8 7 11 11 N 1.34785 * 119.99808 * 320.04791 * 9 8 7 12 12 C 1.47608 * 118.64094 * 3.77388 * 11 9 8 13 13 C 1.53954 * 112.14043 * 222.13527 * 12 11 9 14 14 C 1.50882 * 110.09742 * 40.55905 * 13 12 11 15 15 C 1.52566 * 109.35600 * 268.11908 * 14 13 12 16 Xx 1.57003 * 108.50902 * 206.27019 * 15 14 13 17 16 O 1.42002 * 119.99893 * 149.99596 * 16 15 14 18 17 O 1.41999 * 119.99904 * 330.00327 * 16 15 14 19 18 C 1.47090 * 114.32923 * 85.01881 * 15 14 13 20 19 C 1.44572 * 118.64208 * 183.51080 * 11 9 8 21 20 C 1.37922 * 106.50095 * 0.39877 * 8 7 6 22 21 O 1.33561 * 108.42184 * 359.75142 * 21 8 7 23 22 H 1.07998 * 119.99830 * 180.02562 * 4 2 1 24 23 H 1.07997 * 119.99738 * 359.72164 * 5 4 2 25 24 H 1.08007 * 126.70283 * 359.97005 * 7 6 5 26 25 H 1.08994 * 108.94795 * 342.81657 * 12 11 9 27 26 H 1.08995 * 108.94718 * 101.54109 * 12 11 9 28 27 H 1.08993 * 109.36601 * 160.75292 * 13 12 11 29 28 H 1.09000 * 109.36057 * 280.37508 * 13 12 11 30 29 H 1.09003 * 109.48650 * 28.07936 * 14 13 12 31 30 H 1.08993 * 109.48790 * 148.15142 * 14 13 12 32 31 H 1.08998 * 108.51343 * 323.91916 * 15 14 13 33 32 H 0.96699 * 113.99885 * 179.97438 * 17 16 15 34 33 H 0.96708 * 113.99330 * 179.97438 * 18 16 15 35 34 H 1.09011 * 109.32964 * 57.45441 * 19 15 14 36 35 H 1.08997 * 109.32905 * 177.10090 * 19 15 14 37 36 H 1.09004 * 109.44837 * 209.31753 * 20 11 9 38 37 H 1.09006 * 109.45204 * 329.23667 * 20 11 9 39 38 H 1.07998 * 125.79078 * 179.78952 * 21 8 7 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 1.2260 0.0000 0.0000 3 8 1.8389 1.0617 0.0000 4 6 1.9305 -1.2202 0.0005 5 6 1.2507 -2.3974 -0.0047 6 6 1.9582 -3.6228 -0.0100 7 6 1.3960 -4.8680 -0.0101 8 6 2.4662 -5.7948 -0.0199 9 6 2.3597 -7.2661 -0.0267 10 8 3.1176 -7.9274 -0.7099 11 7 1.4221 -7.8773 0.7243 12 6 0.4638 -7.0436 1.4763 13 6 0.2189 -7.5804 2.8982 14 6 1.5168 -8.0545 3.5042 15 6 1.6988 -9.5405 3.2107 16 8 2.4413 -11.5240 4.7025 17 8 3.5858 -9.3644 4.9769 18 6 2.3091 -9.8298 1.9040 19 6 1.3931 -9.3224 0.7556 20 6 3.6281 -5.0516 -0.0160 21 8 3.3008 -3.7567 -0.0102 22 1 3.0104 -1.2201 0.0010 23 1 0.1707 -2.3974 -0.0047 24 1 0.3411 -5.1000 -0.0057 25 1 0.8548 -6.0284 1.5437 26 1 -0.4844 -7.0225 0.9391 27 1 -0.2003 -6.7870 3.5168 28 1 -0.4845 -8.4119 2.8544 29 1 2.3459 -7.4942 3.0720 30 1 1.4937 -7.8968 4.5824 31 1 0.7222 -10.0230 3.2485 32 1 3.0431 -11.8166 5.4005 33 1 4.0930 -9.8343 5.6530 34 1 3.2775 -9.3335 1.8402 35 1 2.4478 -10.9060 1.8010 36 1 0.3715 -9.6612 0.9284 37 1 1.7483 -9.7133 -0.1979 38 1 4.6322 -5.4492 -0.0181 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850730.mol2 39 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 22:03:43 Heat of formation + Delta-G solvation = -95.903770 kcal Electronic energy + Delta-G solvation = -25732.979583 eV Core-core repulsion = 21582.106407 eV Total energy + Delta-G solvation = -4150.873176 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 0.98 seconds Orbital eigenvalues (eV) -43.87695 -41.56157 -39.86472 -38.91012 -35.61662 -35.31991 -34.65635 -34.44788 -33.56115 -32.78305 -32.21765 -30.10995 -28.26823 -26.90310 -25.09304 -24.66873 -22.74619 -22.10591 -21.71130 -20.22017 -19.27341 -18.48817 -17.98111 -17.58245 -17.40036 -16.87238 -16.71641 -16.27088 -15.84711 -15.72248 -15.64781 -15.50479 -15.18827 -14.92510 -14.75473 -14.57900 -14.29846 -14.05654 -13.80270 -13.65635 -13.17011 -12.98631 -12.80404 -12.57506 -12.32484 -12.13514 -11.60911 -11.36702 -10.95244 -10.86777 -10.77913 -10.47260 -10.33843 -10.09398 -9.93636 -9.87138 -8.99566 -6.35524 -1.96761 -0.38380 0.45955 1.52001 1.61217 1.83054 1.98469 2.66163 2.91995 3.12356 3.22204 3.40140 3.48659 3.56350 3.66352 3.75428 3.77557 4.00816 4.09897 4.14536 4.20121 4.25573 4.35866 4.46960 4.58409 4.64420 4.69406 4.74609 4.86067 4.94983 4.96279 4.96651 4.99410 5.26620 5.37878 5.46731 5.88261 5.98324 6.59334 6.76401 6.86405 7.84070 8.17130 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.021677 B = 0.003584 C = 0.003441 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1291.384954 B = 7811.431765 C = 8134.263671 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.726 6.726 2 C 0.487 3.513 3 O -0.747 6.747 4 C -0.214 4.214 5 C -0.027 4.027 6 C -0.006 4.006 7 C -0.124 4.124 8 C -0.250 4.250 9 C 0.598 3.402 10 O -0.559 6.559 11 N -0.604 5.604 12 C 0.073 3.927 13 C -0.111 4.111 14 C -0.166 4.166 15 C 0.400 3.600 16 O -0.783 6.783 17 O -0.777 6.777 18 C -0.210 4.210 19 C 0.156 3.844 20 C 0.048 3.952 21 O -0.174 6.174 22 H 0.110 0.890 23 H 0.162 0.838 24 H 0.201 0.799 25 H 0.097 0.903 26 H 0.122 0.878 27 H 0.134 0.866 28 H 0.124 0.876 29 H 0.082 0.918 30 H 0.118 0.882 31 H 0.186 0.814 32 H 0.322 0.678 33 H 0.320 0.680 34 H 0.083 0.917 35 H 0.134 0.866 36 H 0.154 0.846 37 H 0.128 0.872 38 H 0.239 0.761 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.265 -27.837 1.662 28.380 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 -0.645 6.645 2 C 0.330 3.670 3 O -0.667 6.667 4 C -0.234 4.234 5 C -0.045 4.045 6 C -0.054 4.054 7 C -0.143 4.143 8 C -0.254 4.254 9 C 0.388 3.612 10 O -0.437 6.437 11 N -0.335 5.335 12 C -0.047 4.047 13 C -0.148 4.148 14 C -0.203 4.203 15 C 0.380 3.620 16 O -0.615 6.615 17 O -0.609 6.609 18 C -0.248 4.248 19 C 0.032 3.968 20 C -0.024 4.024 21 O -0.068 6.068 22 H 0.128 0.872 23 H 0.179 0.821 24 H 0.218 0.782 25 H 0.115 0.885 26 H 0.140 0.860 27 H 0.152 0.848 28 H 0.142 0.858 29 H 0.101 0.899 30 H 0.136 0.864 31 H 0.203 0.797 32 H 0.156 0.844 33 H 0.153 0.847 34 H 0.102 0.898 35 H 0.152 0.848 36 H 0.172 0.828 37 H 0.146 0.854 38 H 0.255 0.745 Dipole moment (debyes) X Y Z Total from point charges -5.841 -26.939 0.166 27.566 hybrid contribution 2.078 -0.377 1.526 2.605 sum -3.763 -27.317 1.691 27.626 Atomic orbital electron populations 1.90716 1.18986 1.92071 1.62776 1.16308 0.86369 0.87988 0.76358 1.90748 1.74462 1.38230 1.63277 1.23570 1.00568 0.96220 1.03044 1.20801 0.99860 0.87775 0.96113 1.19607 0.79787 0.95680 1.10337 1.22365 1.01369 0.88290 1.02258 1.20440 0.94124 0.94304 1.16533 1.17423 0.79652 0.85616 0.78539 1.90827 1.43648 1.66650 1.42622 1.47804 1.32358 1.06859 1.46488 1.23014 0.94272 0.95594 0.91817 1.21874 0.92568 1.05256 0.95137 1.22357 1.02132 0.89823 1.06004 1.31435 0.77607 0.90011 0.62947 1.93410 1.60046 1.48943 1.59070 1.93466 1.65287 1.41990 1.60134 1.22908 1.03772 1.07702 0.90444 1.21759 1.01301 0.78912 0.94784 1.25428 1.01074 0.78764 0.97156 1.84074 1.24807 1.28360 1.69594 0.87174 0.82104 0.78239 0.88492 0.85986 0.84778 0.85781 0.89906 0.86406 0.79666 0.84449 0.84706 0.89833 0.84833 0.82820 0.85450 0.74524 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -50.92 17.00 16.74 0.28 -50.63 16 2 C 0.49 32.61 7.79 68.47 0.53 33.15 16 3 O -0.75 -56.04 17.99 16.76 0.30 -55.74 16 4 C -0.21 -10.95 9.49 22.39 0.21 -10.74 16 5 C -0.03 -1.06 9.37 22.54 0.21 -0.85 16 6 C -0.01 -0.18 6.77 22.70 0.15 -0.03 16 7 C -0.12 -2.35 8.26 22.72 0.19 -2.16 16 8 C -0.25 -4.69 5.31 -20.08 -0.11 -4.80 16 9 C 0.60 9.58 7.53 86.69 0.65 10.23 16 10 O -0.56 -12.78 16.50 -4.00 -0.07 -12.84 16 11 N -0.60 -3.78 2.23 -820.81 -1.83 -5.60 16 12 C 0.07 0.09 4.92 86.49 0.43 0.52 16 13 C -0.11 0.25 5.71 30.23 0.17 0.42 16 14 C -0.17 -1.24 4.61 29.76 0.14 -1.10 16 15 C 0.40 3.68 4.83 28.61 0.14 3.82 16 16 O -0.78 -26.04 17.78 -127.47 -2.27 -28.30 16 17 O -0.78 -27.22 16.84 -127.47 -2.15 -29.37 16 18 C -0.21 -1.61 5.75 29.59 0.17 -1.44 16 19 C 0.16 0.24 5.46 87.57 0.48 0.71 16 20 C 0.05 1.02 12.11 67.74 0.82 1.84 16 21 O -0.17 -5.08 10.10 -1.75 -0.02 -5.10 16 22 H 0.11 5.37 7.70 -2.91 -0.02 5.35 16 23 H 0.16 6.04 7.45 -2.91 -0.02 6.01 16 24 H 0.20 2.13 6.92 -2.91 -0.02 2.11 16 25 H 0.10 0.57 4.41 -2.39 -0.01 0.56 16 26 H 0.12 -0.53 8.10 -2.39 -0.02 -0.55 16 27 H 0.13 -0.48 8.14 -2.39 -0.02 -0.50 16 28 H 0.12 -1.20 7.31 -2.39 -0.02 -1.21 16 29 H 0.08 1.04 7.48 -2.39 -0.02 1.02 16 30 H 0.12 1.35 7.91 -2.39 -0.02 1.33 16 31 H 0.19 -0.18 7.36 -2.39 -0.02 -0.20 16 32 H 0.32 10.16 8.90 -74.06 -0.66 9.50 16 33 H 0.32 10.59 8.90 -74.05 -0.66 9.93 16 34 H 0.08 1.26 8.14 -2.38 -0.02 1.24 16 35 H 0.13 0.98 8.14 -2.39 -0.02 0.96 16 36 H 0.15 -1.33 8.07 -2.39 -0.02 -1.35 16 37 H 0.13 0.48 7.25 -2.38 -0.02 0.47 16 38 H 0.24 3.62 8.06 -2.91 -0.02 3.60 16 Total: -1.00 -116.59 326.60 -3.15 -119.75 By element: Atomic # 1 Polarization: 39.88 SS G_CDS: -1.60 Total: 38.27 kcal Atomic # 6 Polarization: 25.38 SS G_CDS: 4.19 Total: 29.57 kcal Atomic # 7 Polarization: -3.78 SS G_CDS: -1.83 Total: -5.60 kcal Atomic # 8 Polarization: -178.07 SS G_CDS: -3.91 Total: -181.98 kcal Total: -116.59 -3.15 -119.75 kcal The number of atoms in the molecule is 38 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. REAL300009850730.mol2 39 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 23.845 kcal (2) G-P(sol) polarization free energy of solvation -116.595 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -92.749 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.154 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.749 kcal (6) G-S(sol) free energy of system = (1) + (5) -95.904 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.98 seconds