Wall clock time and date at job start Thu Jan 16 2020 23:36:03 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 * 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 1.21926 * 1 3 3 O 1.21924 * 119.99670 * 2 1 4 4 C 1.50698 * 120.00150 * 180.02562 * 2 1 3 5 5 C 1.53001 * 109.47122 * 89.99399 * 4 2 1 6 6 C 1.53004 * 109.46791 * 175.00332 * 5 4 2 7 7 C 1.53178 * 109.51933 * 175.31788 * 6 5 4 8 8 C 1.53178 * 109.03511 * 176.88628 * 7 6 5 9 9 C 1.53096 * 109.16278 * 303.01594 * 8 7 6 10 10 O 1.42930 * 109.41898 * 57.61137 * 9 8 7 11 11 C 1.42904 * 114.08305 * 298.84863 * 10 9 8 12 12 N 1.46900 * 109.46723 * 329.99601 * 4 2 1 13 13 H 1.00902 * 109.47263 * 55.00458 * 12 4 2 14 14 H 1.00900 * 109.47028 * 174.99654 * 12 4 2 15 15 C 1.46896 * 109.47352 * 295.00234 * 12 4 2 16 16 C 1.50699 * 109.47265 * 180.02562 * 15 12 4 17 17 C 1.37963 * 120.05814 * 259.99919 * 16 15 12 18 18 C 1.38394 * 120.12126 * 179.97438 * 17 16 15 19 19 C 1.38355 * 120.24386 * 0.03685 * 18 17 16 20 20 C 1.37994 * 120.11881 * 359.97438 * 19 18 17 21 21 C 1.39365 * 119.88062 * 359.72293 * 20 19 18 22 Xx 1.57001 * 120.12257 * 180.27169 * 21 20 19 23 22 O 1.41996 * 120.00014 * 180.27248 * 22 21 20 24 23 O 1.42000 * 120.00023 * 0.28112 * 22 21 20 25 24 H 1.08996 * 109.47231 * 210.00210 * 4 2 1 26 25 H 1.08997 * 109.46921 * 55.00271 * 5 4 2 27 26 H 1.08999 * 109.47563 * 294.99905 * 5 4 2 28 27 H 1.09000 * 109.57518 * 55.15702 * 6 5 4 29 28 H 1.09002 * 109.54461 * 296.74974 * 7 6 5 30 29 H 1.08996 * 109.54596 * 57.01733 * 7 6 5 31 30 H 1.08999 * 109.52488 * 62.92180 * 8 7 6 32 31 H 1.09004 * 109.52654 * 183.11392 * 8 7 6 33 32 H 1.09003 * 109.48254 * 177.58780 * 9 8 7 34 33 H 1.08992 * 109.48175 * 297.62679 * 9 8 7 35 34 H 1.09002 * 109.48241 * 301.16394 * 11 10 9 36 35 H 1.08999 * 109.47648 * 181.13988 * 11 10 9 37 36 H 1.09005 * 109.46708 * 299.99727 * 15 12 4 38 37 H 1.08993 * 109.47599 * 60.00052 * 15 12 4 39 38 H 1.07999 * 119.93904 * 359.97099 * 17 16 15 40 39 H 1.08001 * 119.87779 * 180.02562 * 18 17 16 41 40 H 1.07992 * 119.93168 * 179.97438 * 19 18 17 42 41 H 1.08001 * 120.05769 * 180.02562 * 20 19 18 43 42 H 0.96704 * 113.99945 * 180.02562 * 23 22 21 44 43 H 0.96695 * 114.00244 * 179.97438 * 24 22 21 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 2.2277 -1.7462 -1.4433 6 6 3.0989 -3.0039 -1.4456 7 6 3.2582 -3.5136 -2.8813 8 6 4.1946 -4.7258 -2.8801 9 6 5.5332 -4.3261 -2.2537 10 8 5.3103 -3.8323 -0.9311 11 6 4.4798 -2.6707 -0.8746 12 7 1.1789 -2.3291 0.6916 13 1 0.2660 -2.3914 0.2662 14 1 1.6448 -3.2212 0.6199 15 6 1.0355 -1.9637 2.1071 16 6 0.2216 -3.0145 2.8173 17 6 -1.1178 -2.7987 3.0678 18 6 -1.8666 -3.7631 3.7194 19 6 -1.2772 -4.9477 4.1237 20 6 0.0618 -5.1739 3.8784 21 6 0.8192 -4.2089 3.2170 22 8 3.1122 -3.4756 2.2604 23 8 2.9478 -5.6803 3.3379 24 1 2.9251 -1.1750 0.5133 25 1 2.7393 -0.9487 -1.9820 26 1 1.2769 -1.9620 -1.9307 27 1 2.6288 -3.7750 -0.8353 28 1 2.2844 -3.8055 -3.2747 29 1 3.6827 -2.7254 -3.5031 30 1 3.7466 -5.5316 -2.2988 31 1 4.3576 -5.0612 -3.9044 32 1 6.1888 -5.1959 -2.2112 33 1 5.9996 -3.5484 -2.8583 34 1 4.9325 -1.8712 -1.4612 35 1 4.3765 -2.3478 0.1613 36 1 2.0217 -1.8965 2.5666 37 1 0.5321 -1.0000 2.1845 38 1 -1.5828 -1.8755 2.7550 39 1 -2.9150 -3.5902 3.9132 40 1 -1.8661 -5.6966 4.6322 41 1 0.5209 -6.0991 4.1941 42 1 4.0379 -3.7220 2.1281 43 1 3.8870 -5.7455 3.1171 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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=0 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 REAL300018120312.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:36:03 Heat of formation + Delta-G solvation = 29.510864 kcal Electronic energy + Delta-G solvation = -27821.035374 eV Core-core repulsion = 23797.777939 eV Total energy + Delta-G solvation = -4023.257435 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 1.65 seconds Orbital eigenvalues (eV) -42.68841 -41.16428 -40.19323 -38.34973 -36.08371 -34.45920 -34.24857 -33.45930 -33.18497 -32.83403 -32.61051 -30.13807 -27.67822 -26.33663 -26.03886 -24.53329 -23.53409 -22.81446 -21.60742 -20.81471 -19.57958 -18.91312 -17.93491 -17.61685 -17.43169 -17.21073 -17.10483 -16.53948 -16.09962 -16.03047 -15.78097 -15.66592 -15.35989 -15.25867 -15.15785 -14.96868 -14.66556 -14.45116 -14.30593 -13.84296 -13.74259 -13.66652 -13.35923 -13.16201 -12.79203 -12.36112 -12.23623 -11.78838 -11.66257 -11.44313 -11.40472 -11.31942 -11.25904 -10.56717 -10.25399 -9.81355 -9.64382 -9.36788 -6.65278 -3.53067 -1.27448 -0.99882 0.79718 1.42825 1.99143 2.36442 2.56020 2.73675 2.80522 2.90207 3.02036 3.06981 3.07443 3.18451 3.30445 3.42985 3.49922 3.61703 3.65922 3.78963 3.85129 3.92496 3.99194 4.01411 4.06101 4.09024 4.15771 4.19660 4.28650 4.29749 4.34461 4.48358 4.49312 4.52468 4.60677 4.64087 4.75634 4.80661 4.86309 4.95392 5.11026 6.10449 6.13809 6.42027 8.34807 8.61642 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.493 3.507 3 O -0.637 6.637 4 C -0.047 4.047 5 C -0.120 4.120 6 C -0.131 4.131 7 C -0.118 4.118 8 C -0.156 4.156 9 C 0.056 3.944 10 O -0.377 6.377 11 C 0.061 3.939 12 N -0.475 5.475 13 H 0.418 0.582 14 H 0.415 0.585 15 C 0.049 3.951 16 C -0.128 4.128 17 C -0.052 4.052 18 C -0.105 4.105 19 C -0.052 4.052 20 C -0.112 4.112 21 C 0.315 3.685 22 O -0.705 6.705 23 O -0.612 6.612 24 H 0.132 0.868 25 H 0.108 0.892 26 H 0.086 0.914 27 H 0.071 0.929 28 H 0.071 0.929 29 H 0.072 0.928 30 H 0.071 0.929 31 H 0.077 0.923 32 H 0.095 0.905 33 H 0.052 0.948 34 H 0.058 0.942 35 H 0.096 0.904 36 H 0.162 0.838 37 H 0.147 0.853 38 H 0.180 0.820 39 H 0.167 0.833 40 H 0.173 0.827 41 H 0.179 0.821 42 H 0.345 0.655 43 H 0.349 0.651 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.683 -11.961 3.792 13.775 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 -0.588 6.588 2 C 0.323 3.677 3 O -0.546 6.546 4 C -0.152 4.152 5 C -0.157 4.157 6 C -0.150 4.150 7 C -0.155 4.155 8 C -0.194 4.194 9 C -0.020 4.020 10 O -0.295 6.295 11 C -0.015 4.015 12 N 0.029 4.971 13 H 0.250 0.750 14 H 0.251 0.749 15 C -0.073 4.073 16 C -0.129 4.129 17 C -0.070 4.070 18 C -0.123 4.123 19 C -0.070 4.070 20 C -0.130 4.130 21 C 0.303 3.697 22 O -0.538 6.538 23 O -0.441 6.441 24 H 0.150 0.850 25 H 0.126 0.874 26 H 0.105 0.895 27 H 0.089 0.911 28 H 0.090 0.910 29 H 0.090 0.910 30 H 0.090 0.910 31 H 0.096 0.904 32 H 0.113 0.887 33 H 0.071 0.929 34 H 0.076 0.924 35 H 0.114 0.886 36 H 0.179 0.821 37 H 0.165 0.835 38 H 0.197 0.803 39 H 0.184 0.816 40 H 0.190 0.810 41 H 0.196 0.804 42 H 0.183 0.817 43 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges -7.030 -11.139 4.342 13.869 hybrid contribution 2.100 -1.004 -0.746 2.444 sum -4.930 -12.143 3.596 13.590 Atomic orbital electron populations 1.90816 1.16228 1.88920 1.62801 1.17944 0.86522 0.84880 0.78398 1.90895 1.73371 1.30931 1.59417 1.25387 1.00205 0.93944 0.95711 1.21875 1.01784 0.98803 0.93275 1.21978 0.97516 0.96987 0.98471 1.21634 1.00553 0.98159 0.95202 1.22197 0.96738 0.98385 1.02073 1.22638 0.96184 0.99276 0.83938 1.87981 1.69022 1.45000 1.27496 1.22730 0.88780 0.88019 1.02018 1.44101 1.19559 1.18887 1.14551 0.74958 0.74888 1.22472 1.07029 0.98932 0.78909 1.20363 0.93339 0.93287 1.05897 1.21741 0.87763 1.01491 0.96018 1.21899 1.02609 0.92396 0.95377 1.21626 0.89517 0.98502 0.97314 1.21871 0.91191 1.01969 0.97926 1.29029 0.47067 0.93110 1.00524 1.93134 1.28839 1.44671 1.87139 1.93430 1.28742 1.38414 1.83553 0.85019 0.87367 0.89513 0.91087 0.91028 0.90960 0.91046 0.90434 0.88665 0.92928 0.92388 0.88580 0.82059 0.83490 0.80253 0.81600 0.80976 0.80386 0.81663 0.81447 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 26. 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 -6.76 16.46 -20.23 -0.33 -7.09 16 2 C 0.49 4.07 6.11 36.00 0.22 4.29 16 3 O -0.64 -9.25 18.00 -20.23 -0.36 -9.61 16 4 C -0.05 0.01 2.23 -68.86 -0.15 -0.15 16 5 C -0.12 0.16 4.34 -26.73 -0.12 0.04 16 6 C -0.13 0.35 2.25 -90.48 -0.20 0.15 16 7 C -0.12 0.28 5.31 -26.55 -0.14 0.14 16 8 C -0.16 0.33 6.14 -26.59 -0.16 0.17 16 9 C 0.06 -0.05 6.84 37.21 0.25 0.20 16 10 O -0.38 -0.27 10.77 -35.23 -0.38 -0.65 16 11 C 0.06 -0.05 5.82 37.21 0.22 0.16 16 12 N -0.48 2.42 1.34 -109.23 -0.15 2.27 16 13 H 0.42 -2.76 7.98 -39.29 -0.31 -3.08 16 14 H 0.42 -2.64 5.05 -39.29 -0.20 -2.84 16 15 C 0.05 -0.23 4.36 -4.98 -0.02 -0.25 16 16 C -0.13 0.85 5.38 -104.29 -0.56 0.29 16 17 C -0.05 0.44 9.66 -39.62 -0.38 0.06 16 18 C -0.11 1.01 10.04 -39.48 -0.40 0.61 16 19 C -0.05 0.48 10.03 -39.63 -0.40 0.09 16 20 C -0.11 0.76 9.75 -39.25 -0.38 0.38 16 21 C 0.31 -1.57 9.76 -38.73 -0.38 -1.95 16 22 O -0.71 0.91 12.24 -57.73 -0.71 0.20 16 23 O -0.61 -1.14 17.25 -57.73 -1.00 -2.13 16 24 H 0.13 0.00 6.35 -51.93 -0.33 -0.33 16 25 H 0.11 0.08 8.14 -51.93 -0.42 -0.34 16 26 H 0.09 -0.18 8.14 -51.93 -0.42 -0.60 16 27 H 0.07 -0.28 6.43 -51.93 -0.33 -0.61 16 28 H 0.07 -0.22 8.14 -51.93 -0.42 -0.64 16 29 H 0.07 -0.13 8.14 -51.93 -0.42 -0.56 16 30 H 0.07 -0.13 8.14 -51.93 -0.42 -0.56 16 31 H 0.08 -0.21 8.14 -51.93 -0.42 -0.63 16 32 H 0.10 -0.15 8.14 -51.93 -0.42 -0.58 16 33 H 0.05 -0.06 8.14 -51.93 -0.42 -0.48 16 34 H 0.06 -0.01 8.14 -51.93 -0.42 -0.44 16 35 H 0.10 -0.12 6.49 -51.93 -0.34 -0.46 16 36 H 0.16 -0.51 5.77 -51.93 -0.30 -0.80 16 37 H 0.15 -0.45 6.59 -51.93 -0.34 -0.79 16 38 H 0.18 -1.67 8.03 -52.49 -0.42 -2.09 16 39 H 0.17 -1.91 8.06 -52.49 -0.42 -2.34 16 40 H 0.17 -2.01 8.06 -52.49 -0.42 -2.43 16 41 H 0.18 -1.15 7.77 -52.49 -0.41 -1.56 16 42 H 0.34 -0.35 8.90 45.56 0.41 0.06 16 43 H 0.35 0.03 8.90 45.56 0.41 0.44 16 LS Contribution 341.75 15.07 5.15 5.15 Total: 0.00 -22.08 341.75 -7.21 -29.29 By element: Atomic # 1 Polarization: -14.84 SS G_CDS: -6.82 Total: -21.66 kcal Atomic # 6 Polarization: 6.85 SS G_CDS: -2.61 Total: 4.24 kcal Atomic # 7 Polarization: 2.42 SS G_CDS: -0.15 Total: 2.27 kcal Atomic # 8 Polarization: -16.51 SS G_CDS: -2.78 Total: -19.29 kcal Total LS contribution 5.15 Total: 5.15 kcal Total: -22.08 -7.21 -29.29 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. REAL300018120312.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 58.798 kcal (2) G-P(sol) polarization free energy of solvation -22.081 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 36.717 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.206 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -29.287 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.511 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.65 seconds