Wall clock time and date at job start Mon Jan 13 2020 18:56:52 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 1.21297 * 1 3 3 C 1.50693 * 120.00220 * 2 1 4 4 C 1.53007 * 109.47169 * 0.02562 * 3 2 1 5 5 C 1.50694 * 109.47092 * 179.97438 * 4 3 2 6 6 C 1.38065 * 120.14558 * 264.99728 * 5 4 3 7 7 C 1.38395 * 120.05571 * 179.97438 * 6 5 4 8 8 C 1.38370 * 120.38112 * 0.02562 * 7 6 5 9 9 C 1.37975 * 120.07485 * 359.97362 * 8 7 6 10 10 C 1.39098 * 120.14164 * 84.72924 * 5 4 3 11 Xx 1.57027 * 132.96999 * 0.58426 * 10 5 4 12 11 O 1.41994 * 126.47899 * 359.40879 * 11 10 5 13 12 O 1.42111 * 107.04060 * 179.60028 * 11 10 5 14 13 C 1.42663 * 108.78551 * 359.81188 * 13 11 10 15 14 N 1.34780 * 119.99814 * 180.02562 * 2 1 3 16 15 C 1.40030 * 120.00364 * 355.37915 * 15 2 1 17 16 C 1.38882 * 120.00390 * 214.82236 * 16 15 2 18 17 C 1.38033 * 119.99543 * 179.74276 * 17 16 15 19 18 C 1.38871 * 120.00080 * 0.52985 * 18 17 16 20 19 N 1.40240 * 119.99607 * 179.70059 * 19 18 17 21 20 N 1.40015 * 126.26023 * 179.70833 * 20 19 18 22 21 N 1.23653 * 109.31686 * 179.79355 * 21 20 19 23 22 N 1.40022 * 109.31713 * 0.47101 * 22 21 20 24 23 C 1.35046 * 107.47814 * 359.69248 * 23 22 21 25 24 O 1.21824 * 126.79574 * 179.97438 * 24 23 22 26 25 C 1.38861 * 120.00322 * 359.72174 * 19 18 17 27 26 C 1.38028 * 120.00753 * 0.02825 * 26 19 18 28 27 H 1.08995 * 109.47558 * 240.00425 * 3 2 1 29 28 H 1.09003 * 109.47261 * 120.00109 * 3 2 1 30 29 H 1.09005 * 109.46801 * 59.99632 * 4 3 2 31 30 H 1.08993 * 109.46761 * 299.99863 * 4 3 2 32 31 H 1.07996 * 119.97107 * 0.02562 * 6 5 4 33 32 H 1.07998 * 119.81229 * 180.02562 * 7 6 5 34 33 H 1.08007 * 119.96390 * 180.02562 * 8 7 6 35 34 H 0.96704 * 113.99867 * 180.19866 * 12 11 10 36 35 H 1.08998 * 109.50425 * 240.01818 * 14 13 11 37 36 H 1.08995 * 109.46691 * 119.96550 * 14 13 11 38 37 H 0.96999 * 119.99759 * 175.37712 * 15 2 1 39 38 H 1.07993 * 120.00167 * 359.96810 * 17 16 15 40 39 H 1.07994 * 119.99949 * 180.27509 * 18 17 16 41 40 H 1.07999 * 119.99209 * 179.97438 * 26 19 18 42 41 H 1.07994 * 120.00121 * 179.97438 * 27 26 19 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 1.2130 0.0000 0.0000 3 6 1.9665 1.3050 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7258 3.7730 0.0013 6 6 1.9824 4.4249 1.1910 7 6 2.6751 5.6231 1.1894 8 6 3.1142 6.1760 -0.0005 9 6 2.8636 5.5335 -1.1956 10 6 2.1707 4.3233 -1.1963 11 8 1.4188 2.6870 -3.1687 12 8 2.7019 4.8525 -3.4834 13 6 3.2044 5.8727 -2.6219 14 7 1.8868 -1.1673 -0.0005 15 6 1.1901 -2.3780 0.0966 16 6 1.7462 -3.4456 0.7894 17 6 1.0569 -4.6373 0.8896 18 6 -0.1876 -4.7724 0.2883 19 7 -0.8850 -5.9852 0.3849 20 7 -2.1434 -6.2627 -0.1626 21 7 -2.4596 -7.4271 0.1082 22 7 -1.4427 -8.0185 0.8677 23 6 -0.4681 -7.0974 1.0278 24 8 0.5793 -7.2410 1.6330 25 6 -0.7413 -3.7067 -0.4088 26 6 -0.0545 -2.5132 -0.5047 27 1 2.5931 1.3628 -0.8900 28 1 2.5932 1.3627 0.8900 29 1 0.3459 2.4100 0.8909 30 1 0.3453 2.4105 -0.8891 31 1 1.6430 3.9991 2.1236 32 1 2.8740 6.1295 2.1224 33 1 3.6546 7.1112 0.0061 34 1 1.4542 2.5812 -4.1293 35 1 2.7515 6.8281 -2.8865 36 1 4.2867 5.9402 -2.7316 37 1 2.8545 -1.1686 -0.0682 38 1 2.7162 -3.3422 1.2527 39 1 1.4873 -5.4661 1.4320 40 1 -1.7089 -3.8120 -0.8766 41 1 -0.4850 -1.6846 -1.0472 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019775510.mol2 42 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 18:56:52 Heat of formation + Delta-G solvation = 165.476927 kcal Electronic energy + Delta-G solvation = -30953.003298 eV Core-core repulsion = 26264.230717 eV Total energy + Delta-G solvation = -4688.772581 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 353.131 amu Computer time = 13.26 seconds Orbital eigenvalues (eV) -40.79744 -40.54749 -40.16923 -38.19833 -35.99181 -35.82210 -34.86745 -34.41671 -32.47843 -32.29239 -31.34758 -30.62567 -30.46984 -29.18535 -27.87065 -26.15829 -25.36883 -22.98129 -22.81072 -22.29570 -21.31286 -20.64543 -20.34959 -19.67445 -17.70833 -17.28684 -17.09076 -16.77289 -16.71930 -15.72940 -15.42036 -15.31374 -15.02703 -14.93363 -14.62495 -14.47503 -14.20269 -14.13424 -13.83483 -13.75994 -13.54837 -13.44781 -13.20349 -12.99520 -12.61147 -12.51118 -12.41015 -12.02935 -11.93990 -11.56968 -11.54869 -11.03590 -10.94772 -10.93578 -10.50840 -10.26268 -10.10428 -9.82339 -9.46344 -9.22516 -9.17198 -9.16588 -8.51192 -8.22673 -7.34207 -6.85042 -5.94577 -2.34042 0.00258 0.07334 1.57002 1.86078 2.43913 2.53208 2.96534 3.36042 3.46025 3.55029 3.61705 3.82286 3.99539 4.09971 4.22979 4.31863 4.47639 4.63749 4.69642 4.78305 4.83034 5.02563 5.06008 5.07299 5.12718 5.22366 5.26528 5.30630 5.44015 5.50507 5.53651 5.68539 5.73250 5.82666 5.92223 6.09317 6.10679 6.44316 6.48613 6.71821 6.76814 6.87494 6.97182 7.23571 7.39225 7.46474 7.57424 7.90901 8.08347 9.64529 10.12434 Molecular weight = 353.13amu Principal moments of inertia in cm(-1) A = 0.023832 B = 0.001844 C = 0.001790 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1174.630899 B =15181.525146 C =15641.136751 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.520 6.520 2 C 0.513 3.487 3 C -0.134 4.134 4 C -0.070 4.070 5 C -0.078 4.078 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.104 4.104 9 C -0.077 4.077 10 C 0.257 3.743 11 O -0.537 6.537 12 O -0.462 6.462 13 C 0.091 3.909 14 N -0.666 5.666 15 C 0.093 3.907 16 C -0.115 4.115 17 C -0.138 4.138 18 C 0.195 3.805 19 N -0.455 5.455 20 N -0.102 5.102 21 N -0.047 5.047 22 N -0.513 5.513 23 C 0.556 3.444 24 O -0.610 6.610 25 C -0.131 4.131 26 C -0.094 4.094 27 H 0.102 0.898 28 H 0.099 0.901 29 H 0.097 0.903 30 H 0.102 0.898 31 H 0.164 0.836 32 H 0.153 0.847 33 H 0.160 0.840 34 H 0.356 0.644 35 H 0.069 0.931 36 H 0.069 0.931 37 H 0.407 0.593 38 H 0.124 0.876 39 H 0.157 0.843 40 H 0.134 0.866 41 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.972 34.155 1.213 36.556 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 -0.395 6.395 2 C 0.300 3.700 3 C -0.174 4.174 4 C -0.107 4.107 5 C -0.078 4.078 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.122 4.122 9 C -0.078 4.078 10 C 0.242 3.758 11 O -0.370 6.370 12 O -0.402 6.402 13 C 0.009 3.991 14 N -0.311 5.311 15 C -0.001 4.001 16 C -0.136 4.136 17 C -0.160 4.160 18 C 0.096 3.904 19 N -0.276 5.276 20 N -0.099 5.099 21 N -0.045 5.045 22 N -0.403 5.403 23 C 0.250 3.750 24 O -0.490 6.490 25 C -0.153 4.153 26 C -0.114 4.114 27 H 0.120 0.880 28 H 0.117 0.883 29 H 0.115 0.885 30 H 0.121 0.879 31 H 0.181 0.819 32 H 0.170 0.830 33 H 0.178 0.822 34 H 0.193 0.807 35 H 0.087 0.913 36 H 0.086 0.914 37 H 0.242 0.758 38 H 0.142 0.858 39 H 0.175 0.825 40 H 0.152 0.848 41 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 11.584 33.370 1.785 35.369 hybrid contribution 1.356 0.325 -0.870 1.644 sum 12.941 33.695 0.915 36.107 Atomic orbital electron populations 1.90737 1.13785 1.87227 1.47798 1.20552 0.88349 0.85104 0.75999 1.21632 0.99111 0.91461 1.05193 1.20464 0.96719 0.86816 1.06719 1.20643 0.99745 1.00103 0.87349 1.21271 0.99146 0.94997 0.94813 1.21515 0.95775 0.95074 0.99075 1.21094 1.00894 1.01038 0.89140 1.23324 0.96474 0.89691 0.98327 1.30726 1.00855 0.85564 0.58704 1.93481 1.78943 1.38575 1.26034 1.94971 1.78447 1.37711 1.29046 1.20585 0.98858 0.94915 0.84733 1.43352 1.10404 1.04360 1.73016 1.17588 0.94867 0.85679 1.01933 1.20621 1.00552 0.92516 0.99878 1.21304 0.93837 0.99058 1.01805 1.17814 0.91340 0.84864 0.96377 1.50187 1.16656 1.12257 1.48503 1.79569 0.96292 1.13652 1.20390 1.78946 1.19729 1.00449 1.05352 1.80483 1.04118 1.20674 1.35042 1.20579 0.89710 0.81519 0.83169 1.90665 1.25473 1.82066 1.50778 1.20807 1.01297 0.91574 1.01595 1.20969 0.94152 0.97276 0.99038 0.87990 0.88315 0.88493 0.87918 0.81856 0.82966 0.82212 0.80700 0.91344 0.91400 0.75787 0.85777 0.82548 0.84780 0.84477 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 144. 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 -0.52 -8.34 13.42 5.54 0.07 -8.26 16 2 C 0.51 6.18 7.67 -10.99 -0.08 6.10 16 3 C -0.13 -1.02 5.68 -27.88 -0.16 -1.18 16 4 C -0.07 -0.55 4.62 -27.88 -0.13 -0.68 16 5 C -0.08 -0.46 5.16 -104.37 -0.54 -1.00 16 6 C -0.08 -0.23 9.68 -39.59 -0.38 -0.61 16 7 C -0.10 -0.13 10.04 -39.47 -0.40 -0.53 16 8 C -0.10 -0.25 10.04 -39.63 -0.40 -0.65 16 9 C -0.08 -0.47 6.31 -104.35 -0.66 -1.13 16 10 C 0.26 2.14 9.97 -38.81 -0.39 1.75 16 11 O -0.54 -7.51 17.75 -56.57 -1.00 -8.51 16 12 O -0.46 -6.41 15.05 -56.57 -0.85 -7.26 16 13 C 0.09 0.75 7.74 35.92 0.28 1.03 16 14 N -0.67 -7.89 5.34 -9.83 -0.05 -7.94 16 15 C 0.09 1.50 6.30 -83.63 -0.53 0.97 16 16 C -0.11 -1.92 9.96 -39.42 -0.39 -2.32 16 17 C -0.14 -2.97 9.39 -39.42 -0.37 -3.34 16 18 C 0.19 4.63 6.69 -83.54 -0.56 4.07 16 19 N -0.45 -12.61 3.80 -13.97 -0.05 -12.66 16 20 N -0.10 -2.79 12.85 60.35 0.78 -2.02 16 21 N -0.05 -1.34 13.66 60.35 0.82 -0.52 16 22 N -0.51 -15.97 12.93 27.78 0.36 -15.62 16 23 C 0.56 17.12 9.05 -86.42 -0.78 16.34 16 24 O -0.61 -19.27 15.32 5.08 0.08 -19.19 16 25 C -0.13 -2.72 9.66 -39.43 -0.38 -3.10 16 26 C -0.09 -1.72 8.69 -39.42 -0.34 -2.06 16 27 H 0.10 0.79 8.14 -51.93 -0.42 0.36 16 28 H 0.10 0.45 8.14 -51.93 -0.42 0.03 16 29 H 0.10 0.68 8.01 -51.93 -0.42 0.26 16 30 H 0.10 1.13 7.30 -51.93 -0.38 0.75 16 31 H 0.16 0.07 8.06 -52.49 -0.42 -0.35 16 32 H 0.15 -0.23 8.06 -52.49 -0.42 -0.65 16 33 H 0.16 -0.06 8.06 -52.48 -0.42 -0.49 16 34 H 0.36 4.11 9.30 45.56 0.42 4.54 16 35 H 0.07 0.47 8.14 -51.93 -0.42 0.05 16 36 H 0.07 0.46 8.14 -51.93 -0.42 0.03 16 37 H 0.41 3.30 8.82 -40.82 -0.36 2.94 16 38 H 0.12 1.63 8.06 -52.49 -0.42 1.21 16 39 H 0.16 3.73 5.52 -52.49 -0.29 3.44 16 40 H 0.13 2.75 7.70 -52.49 -0.40 2.35 16 41 H 0.14 2.47 6.22 -52.49 -0.33 2.14 16 LS Contribution 364.44 15.07 5.49 5.49 Total: -1.00 -40.51 364.44 -5.70 -46.21 By element: Atomic # 1 Polarization: 21.75 SS G_CDS: -5.13 Total: 16.62 kcal Atomic # 6 Polarization: 19.87 SS G_CDS: -6.21 Total: 13.66 kcal Atomic # 7 Polarization: -40.61 SS G_CDS: 1.85 Total: -38.76 kcal Atomic # 8 Polarization: -41.52 SS G_CDS: -1.70 Total: -43.22 kcal Total LS contribution 5.49 Total: 5.49 kcal Total: -40.51 -5.70 -46.21 kcal The number of atoms in the molecule is 41 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. REAL300019775510.mol2 42 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 211.690 kcal (2) G-P(sol) polarization free energy of solvation -40.512 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 171.178 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.701 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.213 kcal (6) G-S(sol) free energy of system = (1) + (5) 165.477 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.26 seconds