Wall clock time and date at job start Mon Jan 13 2020 21:53:27 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 1.21921 * 1 3 3 O 1.21927 * 120.00146 * 2 1 4 4 C 1.50699 * 120.00100 * 180.02562 * 2 1 3 5 5 C 1.50697 * 109.47480 * 149.99466 * 4 2 1 6 6 O 1.21283 * 120.00018 * 239.99841 * 5 4 2 7 7 N 1.34771 * 119.99943 * 59.99672 * 5 4 2 8 8 C 1.39679 * 120.00046 * 185.30245 * 7 5 4 9 9 C 1.37843 * 119.64989 * 213.72927 * 8 7 5 10 10 C 1.40285 * 119.56664 * 179.97438 * 9 8 7 11 11 C 1.40768 * 120.96580 * 180.02562 * 10 9 8 12 12 C 1.35720 * 119.99247 * 179.97438 * 11 10 9 13 13 C 1.40474 * 120.84513 * 0.02562 * 12 11 10 14 Xx 1.57003 * 119.71953 * 179.97438 * 13 12 11 15 14 O 1.42006 * 119.99853 * 0.02562 * 14 13 12 16 15 O 1.41998 * 120.00225 * 179.97438 * 14 13 12 17 16 C 1.38434 * 120.56285 * 359.74603 * 13 12 11 18 17 C 1.40180 * 119.49719 * 0.50603 * 17 13 12 19 18 C 1.40753 * 120.99272 * 179.77438 * 18 17 13 20 19 C 1.35867 * 119.90667 * 179.71625 * 19 18 17 21 20 C 1.53003 * 109.47351 * 29.99042 * 4 2 1 22 21 C 1.54270 * 110.03273 * 297.91434 * 21 4 2 23 22 C 1.54964 * 104.15685 * 217.13170 * 22 21 4 24 23 C 1.54890 * 102.77674 * 37.88804 * 23 22 21 25 24 C 1.53875 * 110.03502 * 180.69166 * 21 4 2 26 25 H 1.08998 * 109.47101 * 269.99466 * 4 2 1 27 26 H 0.97000 * 120.00205 * 5.30401 * 7 5 4 28 27 H 1.07996 * 120.21881 * 359.96090 * 9 8 7 29 28 H 1.07997 * 120.00253 * 359.96325 * 11 10 9 30 29 H 1.08005 * 119.58077 * 180.02562 * 12 11 10 31 30 H 0.96700 * 113.99405 * 179.97438 * 15 14 13 32 31 H 0.96695 * 114.00134 * 180.02562 * 16 14 13 33 32 H 1.07995 * 120.25268 * 179.97438 * 17 13 12 34 33 H 1.08005 * 120.05171 * 359.69273 * 19 18 17 35 34 H 1.08003 * 119.56019 * 179.97438 * 20 19 18 36 35 H 1.09006 * 110.01287 * 59.30396 * 21 4 2 37 36 H 1.08995 * 110.48408 * 335.78026 * 22 21 4 38 37 H 1.09002 * 110.48489 * 98.42563 * 22 21 4 39 38 H 1.08994 * 110.72303 * 279.57372 * 23 22 21 40 39 H 1.09006 * 110.91929 * 156.29597 * 23 22 21 41 40 H 1.09005 * 110.48479 * 203.39939 * 24 23 22 42 41 H 1.09004 * 110.60003 * 80.81966 * 24 23 22 43 42 H 1.08994 * 110.03197 * 238.56843 * 25 21 4 44 43 H 1.08994 * 110.02926 * 359.95519 * 25 21 4 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 -0.0006 5 6 3.2894 -1.1247 -0.7110 6 8 3.5416 -1.7838 -1.6973 7 7 4.1867 -0.2308 -0.2503 8 6 5.3583 0.0167 -0.9694 9 6 6.5226 0.3151 -0.2945 10 6 7.6983 0.5629 -1.0184 11 6 8.9037 0.8698 -0.3593 12 6 10.0297 1.1056 -1.0793 13 6 10.0123 1.0486 -2.4828 14 8 12.5333 1.6335 -2.6001 15 8 11.3197 1.2700 -4.7083 16 6 8.8441 0.7448 -3.1605 17 6 7.6687 0.5032 -2.4359 18 6 6.4623 0.1964 -3.0930 19 6 5.3374 -0.0395 -2.3686 20 6 1.1458 -2.3712 -0.7221 21 6 -0.1837 -2.6039 0.0249 22 6 -0.4287 -4.1287 -0.1033 23 6 0.9971 -4.7176 0.0366 24 6 1.8962 -3.7145 -0.7151 25 1 2.1545 -1.6201 1.0269 26 1 4.0190 0.2406 0.5807 27 1 6.5295 0.3581 0.7846 28 1 8.9324 0.9178 0.7192 29 1 10.9510 1.3400 -0.5667 30 1 13.2907 1.7884 -3.1809 31 1 12.1769 1.4549 -5.1157 32 1 8.8363 0.7028 -4.2396 33 1 6.4308 0.1489 -4.1715 34 1 4.4146 -0.2741 -2.8785 35 1 0.9482 -2.0592 -1.7477 36 1 -0.0873 -2.3200 1.0728 37 1 -0.9908 -2.0459 -0.4498 38 1 -0.8526 -4.3706 -1.0778 39 1 -1.0752 -4.4877 0.6975 40 1 1.0508 -5.7016 -0.4292 41 1 1.2862 -4.7771 1.0859 42 1 2.0620 -4.0549 -1.7372 43 1 2.8498 -3.6068 -0.1985 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850701.mol2 44 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 21:53:27 Heat of formation + Delta-G solvation = -22.020970 kcal Electronic energy + Delta-G solvation = -29526.102109 eV Core-core repulsion = 25156.898882 eV Total energy + Delta-G solvation = -4369.203226 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.149 amu Computer time = 5.86 seconds Orbital eigenvalues (eV) -41.13486 -40.01022 -38.06416 -36.73477 -36.54152 -34.33353 -32.99172 -32.53880 -31.94156 -31.38074 -31.05899 -30.26383 -28.73245 -28.07736 -25.69796 -23.93656 -22.99398 -22.53010 -20.85072 -20.15506 -19.22263 -18.47368 -17.98577 -17.22685 -16.86045 -16.22870 -15.76893 -15.40193 -15.09004 -14.72826 -14.57907 -14.43973 -14.24253 -14.09047 -14.00263 -13.76392 -13.64662 -13.18700 -13.02888 -12.89105 -12.80132 -12.65846 -12.50976 -12.06606 -11.59916 -11.38689 -10.78705 -10.71177 -10.57241 -10.50506 -10.44470 -10.20228 -10.14449 -10.00975 -10.00786 -9.78947 -9.41298 -8.90345 -8.75002 -8.04379 -7.88046 -7.83551 -7.37892 -5.26418 -1.95042 -0.16265 0.29749 1.45364 2.24430 2.99634 3.31610 3.62969 3.84565 4.00831 4.19846 4.28342 4.58016 4.69334 4.91213 5.00387 5.04772 5.12946 5.16828 5.23211 5.24441 5.30042 5.44977 5.52753 5.56230 5.72809 5.84241 5.90449 5.95774 5.97525 6.04681 6.05212 6.10875 6.13290 6.21374 6.24585 6.30004 6.38247 6.45036 6.60968 6.67346 6.79426 6.83931 7.09476 7.15718 7.52658 7.65509 7.70474 8.46407 10.18187 10.54149 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.022966 B = 0.002622 C = 0.002531 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1218.898099 B =10675.802083 C =11060.103011 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.667 6.667 2 C 0.505 3.495 3 O -0.690 6.690 4 C -0.176 4.176 5 C 0.546 3.454 6 O -0.534 6.534 7 N -0.656 5.656 8 C 0.213 3.787 9 C -0.162 4.162 10 C -0.024 4.024 11 C -0.058 4.058 12 C -0.114 4.114 13 C 0.315 3.685 14 O -0.688 6.688 15 O -0.688 6.688 16 C -0.075 4.075 17 C -0.045 4.045 18 C -0.078 4.078 19 C -0.093 4.093 20 C -0.048 4.048 21 C -0.091 4.091 22 C -0.132 4.132 23 C -0.126 4.126 24 C -0.109 4.109 25 H 0.095 0.905 26 H 0.423 0.577 27 H 0.143 0.857 28 H 0.169 0.831 29 H 0.170 0.830 30 H 0.328 0.672 31 H 0.329 0.671 32 H 0.175 0.825 33 H 0.144 0.856 34 H 0.151 0.849 35 H 0.067 0.933 36 H 0.061 0.939 37 H 0.076 0.924 38 H 0.060 0.940 39 H 0.058 0.942 40 H 0.055 0.945 41 H 0.058 0.942 42 H 0.060 0.940 43 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.797 -5.127 2.102 10.396 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 -0.581 6.581 2 C 0.338 3.662 3 O -0.606 6.606 4 C -0.200 4.200 5 C 0.337 3.663 6 O -0.410 6.410 7 N -0.300 5.300 8 C 0.114 3.886 9 C -0.183 4.183 10 C -0.024 4.024 11 C -0.076 4.076 12 C -0.132 4.132 13 C 0.305 3.695 14 O -0.517 6.517 15 O -0.517 6.517 16 C -0.092 4.092 17 C -0.046 4.046 18 C -0.096 4.096 19 C -0.112 4.112 20 C -0.067 4.067 21 C -0.129 4.129 22 C -0.169 4.169 23 C -0.164 4.164 24 C -0.147 4.147 25 H 0.113 0.887 26 H 0.263 0.737 27 H 0.161 0.839 28 H 0.186 0.814 29 H 0.187 0.813 30 H 0.162 0.838 31 H 0.163 0.837 32 H 0.192 0.808 33 H 0.162 0.838 34 H 0.168 0.832 35 H 0.086 0.914 36 H 0.080 0.920 37 H 0.095 0.905 38 H 0.079 0.921 39 H 0.077 0.923 40 H 0.074 0.926 41 H 0.077 0.923 42 H 0.079 0.921 43 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 7.337 -5.529 2.215 9.450 hybrid contribution 2.209 0.435 -0.808 2.392 sum 9.546 -5.093 1.407 10.911 Atomic orbital electron populations 1.90673 1.16924 1.89287 1.61179 1.17807 0.86552 0.84870 0.77014 1.90664 1.73662 1.33409 1.62884 1.22985 0.92412 1.04986 0.99603 1.20927 0.84539 0.76646 0.84221 1.90612 1.77781 1.46063 1.26590 1.43827 1.17343 1.41690 1.27105 1.18057 0.86524 0.92561 0.91422 1.20799 0.89550 1.07825 1.00166 1.18027 0.94271 0.98158 0.91991 1.20958 0.87903 0.98579 1.00146 1.21020 1.01300 1.02534 0.88328 1.28210 0.55508 1.07031 0.78708 1.93513 1.31356 1.96263 1.30606 1.93509 1.28125 1.96060 1.34028 1.21731 0.85718 0.97432 1.04342 1.17580 0.90809 1.04578 0.91633 1.20871 0.89907 0.98215 1.00642 1.21199 1.00046 0.97386 0.92593 1.21194 0.94141 0.92116 0.99270 1.22224 0.97219 0.92821 1.00628 1.22635 0.96136 0.97409 1.00754 1.22399 0.95985 0.98064 0.99924 1.22170 0.97690 0.94774 1.00029 0.88732 0.73724 0.83894 0.81363 0.81298 0.83754 0.83676 0.80775 0.83845 0.83155 0.91412 0.92021 0.90511 0.92139 0.92335 0.92607 0.92317 0.92077 0.92813 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 64. 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 -0.67 -20.32 14.99 -20.23 -0.30 -20.62 16 2 C 0.50 13.92 7.52 36.01 0.27 14.19 16 3 O -0.69 -20.32 15.92 -20.23 -0.32 -20.64 16 4 C -0.18 -3.76 1.96 -92.92 -0.18 -3.95 16 5 C 0.55 10.75 6.09 -10.99 -0.07 10.68 16 6 O -0.53 -10.78 12.39 5.56 0.07 -10.71 16 7 N -0.66 -11.11 4.59 -9.89 -0.05 -11.16 16 8 C 0.21 3.07 6.25 -83.75 -0.52 2.54 16 9 C -0.16 -1.75 9.69 -38.96 -0.38 -2.13 16 10 C -0.02 -0.23 5.74 -106.77 -0.61 -0.85 16 11 C -0.06 -0.43 9.73 -39.53 -0.38 -0.82 16 12 C -0.11 -1.05 9.65 -39.64 -0.38 -1.44 16 13 C 0.31 3.86 9.78 -38.67 -0.38 3.48 16 14 O -0.69 -12.32 17.20 -57.73 -0.99 -13.31 16 15 O -0.69 -12.53 17.19 -57.73 -0.99 -13.53 16 16 C -0.07 -0.81 9.49 -38.78 -0.37 -1.17 16 17 C -0.05 -0.48 5.74 -106.81 -0.61 -1.09 16 18 C -0.08 -0.88 9.74 -39.48 -0.38 -1.26 16 19 C -0.09 -1.33 8.55 -39.76 -0.34 -1.67 16 20 C -0.05 -0.96 2.01 -89.50 -0.18 -1.14 16 21 C -0.09 -1.74 4.71 -25.03 -0.12 -1.86 16 22 C -0.13 -1.98 6.91 -24.70 -0.17 -2.15 16 23 C -0.13 -1.80 6.83 -25.07 -0.17 -1.97 16 24 C -0.11 -1.82 5.10 -25.61 -0.13 -1.95 16 25 H 0.09 1.83 8.13 -51.93 -0.42 1.41 16 26 H 0.42 6.91 7.99 -40.82 -0.33 6.58 16 27 H 0.14 1.17 8.06 -52.49 -0.42 0.74 16 28 H 0.17 0.67 8.06 -52.49 -0.42 0.25 16 29 H 0.17 1.45 7.73 -52.48 -0.41 1.05 16 30 H 0.33 4.95 8.90 45.56 0.41 5.36 16 31 H 0.33 5.03 8.90 45.56 0.41 5.44 16 32 H 0.18 1.79 7.73 -52.49 -0.41 1.39 16 33 H 0.14 1.26 8.06 -52.48 -0.42 0.83 16 34 H 0.15 2.47 6.40 -52.48 -0.34 2.13 16 35 H 0.07 1.49 8.12 -51.93 -0.42 1.07 16 36 H 0.06 1.22 7.77 -51.93 -0.40 0.82 16 37 H 0.08 1.63 7.37 -51.93 -0.38 1.25 16 38 H 0.06 0.86 8.14 -51.93 -0.42 0.44 16 39 H 0.06 0.78 8.14 -51.93 -0.42 0.36 16 40 H 0.06 0.70 8.14 -51.93 -0.42 0.28 16 41 H 0.06 0.79 8.14 -51.93 -0.42 0.36 16 42 H 0.06 1.02 8.14 -51.93 -0.42 0.60 16 43 H 0.05 0.90 6.95 -51.93 -0.36 0.54 16 LS Contribution 358.66 15.07 5.40 5.40 Total: -1.00 -37.90 358.66 -8.33 -46.23 By element: Atomic # 1 Polarization: 36.93 SS G_CDS: -6.04 Total: 30.90 kcal Atomic # 6 Polarization: 12.56 SS G_CDS: -5.11 Total: 7.45 kcal Atomic # 7 Polarization: -11.11 SS G_CDS: -0.05 Total: -11.16 kcal Atomic # 8 Polarization: -76.28 SS G_CDS: -2.54 Total: -78.82 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -37.90 -8.33 -46.23 kcal The number of atoms in the molecule is 43 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. REAL300009850701.mol2 44 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 24.206 kcal (2) G-P(sol) polarization free energy of solvation -37.895 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -13.689 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.332 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.227 kcal (6) G-S(sol) free energy of system = (1) + (5) -22.021 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.86 seconds