Wall clock time and date at job start Fri Jan 17 2020 01:08:42 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 1.21922 * 1 3 3 O 1.21923 * 120.00431 * 2 1 4 4 C 1.50700 * 120.00033 * 180.02562 * 2 1 3 5 5 C 1.56358 * 121.50723 * 284.25408 * 4 2 1 6 6 C 1.55691 * 80.99659 * 164.29356 * 5 4 2 7 7 C 1.52999 * 118.96051 * 197.97698 * 6 5 4 8 8 N 1.46901 * 109.46724 * 281.72083 * 7 6 5 9 9 H 1.00909 * 109.46992 * 299.99600 * 8 7 6 10 10 H 1.00895 * 109.47861 * 59.99234 * 8 7 6 11 11 C 1.46904 * 109.47295 * 180.02562 * 8 7 6 12 12 C 1.50694 * 109.47433 * 179.97438 * 11 8 7 13 13 C 1.38371 * 119.87632 * 269.72328 * 12 11 8 14 14 C 1.37983 * 120.11634 * 179.76395 * 13 12 11 15 15 C 1.39384 * 119.87766 * 0.52819 * 14 13 12 16 Xx 1.57008 * 120.11892 * 179.69788 * 15 14 13 17 16 O 1.41996 * 119.99683 * 180.02562 * 16 15 14 18 17 O 1.41999 * 120.00148 * 0.02951 * 16 15 14 19 18 C 1.39385 * 119.75890 * 359.72803 * 15 14 13 20 19 C 1.37966 * 119.87864 * 359.97438 * 19 15 14 21 20 C 1.54943 * 81.30398 * 317.23036 * 6 5 4 22 21 O 1.46507 * 108.93908 * 59.14015 * 6 5 4 23 22 C 1.43428 * 101.75803 * 318.64276 * 22 6 5 24 23 C 1.51748 * 117.78743 * 232.30416 * 23 22 6 25 24 C 1.54157 * 86.42501 * 263.02111 * 24 23 22 26 25 C 1.51761 * 117.74852 * 127.23740 * 23 22 6 27 26 H 1.08997 * 114.60584 * 277.32531 * 5 4 2 28 27 H 1.09000 * 114.60344 * 51.26737 * 5 4 2 29 28 H 1.09000 * 109.46691 * 41.71104 * 7 6 5 30 29 H 1.08995 * 109.47561 * 161.71737 * 7 6 5 31 30 H 1.09007 * 109.46416 * 299.99584 * 11 8 7 32 31 H 1.09000 * 109.46854 * 59.99508 * 11 8 7 33 32 H 1.07990 * 119.94053 * 0.02562 * 13 12 11 34 33 H 1.08003 * 120.05803 * 180.23485 * 14 13 12 35 34 H 0.96706 * 113.99880 * 180.02562 * 17 16 15 36 35 H 0.96697 * 114.00286 * 179.97438 * 18 16 15 37 36 H 1.08006 * 120.05769 * 179.97438 * 19 15 14 38 37 H 1.08006 * 119.94490 * 180.02562 * 20 19 15 39 38 H 1.09006 * 114.53006 * 289.82163 * 21 6 5 40 39 H 1.08997 * 114.57450 * 156.12523 * 21 6 5 41 40 H 1.09007 * 113.71760 * 148.63747 * 24 23 22 42 41 H 1.09005 * 113.72331 * 17.40529 * 24 23 22 43 42 H 1.09000 * 113.54913 * 90.73199 * 25 24 23 44 43 H 1.08998 * 113.55049 * 221.42831 * 25 24 23 45 44 H 1.09003 * 113.72134 * 342.63577 * 26 23 22 46 45 H 1.09000 * 113.81542 * 211.39993 * 26 23 22 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 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.0970 -2.1774 1.2911 6 6 2.5243 -3.2406 0.2369 7 6 2.4914 -4.7209 0.6224 8 7 3.6713 -5.0410 1.4369 9 1 4.5082 -4.8500 0.9063 10 1 3.6667 -4.4756 2.2726 11 6 3.6402 -6.4624 1.8066 12 6 4.8509 -6.7909 2.6416 13 6 6.0154 -7.2189 2.0288 14 6 7.1284 -7.5164 2.7882 15 6 7.0747 -7.3956 4.1758 16 8 8.2778 -7.6161 6.4593 17 8 9.5336 -8.1737 4.4194 18 6 5.8974 -6.9692 4.7881 19 6 4.7924 -6.6685 4.0187 20 6 1.3288 -2.6193 -0.5283 21 8 3.7010 -2.7490 -0.4843 22 6 3.3679 -1.3678 -0.6800 23 6 3.4520 -0.8127 -2.0898 24 6 4.8504 -0.2949 -1.6990 25 6 4.3776 -0.3271 -0.2321 26 1 2.8902 -1.8693 1.9722 27 1 1.1508 -2.3874 1.7897 28 1 1.5875 -4.9270 1.1956 29 1 2.4965 -5.3317 -0.2803 30 1 2.7362 -6.6690 2.3796 31 1 3.6456 -7.0728 0.9036 32 1 6.0545 -7.3162 0.9540 33 1 8.0379 -7.8467 2.3087 34 1 9.1019 -7.8492 6.9085 35 1 10.2544 -8.3610 5.0361 36 1 5.8503 -6.8743 5.8630 37 1 3.8797 -6.3376 4.4920 38 1 0.3515 -2.8470 -0.1027 39 1 1.3708 -2.7410 -1.6106 40 1 2.7317 -0.0201 -2.2927 41 1 3.4691 -1.5807 -2.8632 42 1 5.6522 -1.0014 -1.9138 43 1 5.0614 0.7093 -2.0667 44 1 5.1255 -0.7117 0.4613 45 1 3.9273 0.6069 0.1040 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300018569255.mol2 46 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 01:08:42 Heat of formation + Delta-G solvation = 159.481071 kcal Electronic energy + Delta-G solvation = -29297.010431 eV Core-core repulsion = 25022.936647 eV Total energy + Delta-G solvation = -4274.073784 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 320.173 amu Computer time = 1.11 seconds Orbital eigenvalues (eV) -43.71770 -42.66947 -40.92877 -37.96869 -37.83127 -34.69244 -34.40013 -33.77288 -33.46473 -33.38968 -32.91069 -30.68649 -28.18016 -27.15447 -26.35784 -25.62540 -25.34213 -23.97039 -23.31768 -22.15210 -21.44632 -20.59839 -19.84568 -19.04596 -18.30175 -17.81368 -17.62335 -17.27504 -16.86310 -16.61645 -16.11612 -16.02874 -15.80689 -15.68713 -15.44657 -15.37903 -15.36885 -15.08008 -14.87147 -14.82122 -14.39833 -14.20244 -13.87873 -13.66619 -13.54830 -12.93904 -12.90287 -12.72595 -12.60975 -11.81673 -11.67492 -11.59093 -11.57621 -11.51421 -11.43668 -11.02775 -10.69262 -10.45211 -10.36138 -8.80118 -8.70577 -8.36742 -6.67952 -3.58088 -1.78105 -1.31761 -0.43657 0.95196 1.19228 1.37717 1.58933 1.83711 2.09244 2.12800 2.18724 2.36958 2.41281 2.50537 2.67778 2.69169 2.77202 3.06670 3.17395 3.20272 3.25289 3.35170 3.41764 3.44057 3.66462 3.85147 4.00110 4.04940 4.09538 4.14694 4.27431 4.33032 4.48588 4.61968 4.65765 4.80767 4.96494 5.00253 5.11489 5.19802 5.25970 5.35780 5.43101 5.55869 5.69422 6.06891 6.12241 6.25827 9.35866 9.71643 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.680 6.680 2 C 0.526 3.474 3 O -0.671 6.671 4 C -0.155 4.155 5 C -0.136 4.136 6 C 0.002 3.998 7 C 0.047 3.953 8 N -0.510 5.510 9 H 0.436 0.564 10 H 0.431 0.569 11 C 0.046 3.954 12 C -0.159 4.159 13 C -0.050 4.050 14 C -0.106 4.106 15 C 0.325 3.675 16 O -0.638 6.638 17 O -0.639 6.639 18 C -0.106 4.106 19 C -0.051 4.051 20 C -0.125 4.125 21 O -0.343 6.343 22 C 0.108 3.892 23 C -0.128 4.128 24 C -0.138 4.138 25 C -0.134 4.134 26 H 0.073 0.927 27 H 0.111 0.889 28 H 0.149 0.851 29 H 0.141 0.859 30 H 0.149 0.851 31 H 0.148 0.852 32 H 0.171 0.829 33 H 0.180 0.820 34 H 0.346 0.654 35 H 0.345 0.655 36 H 0.180 0.820 37 H 0.171 0.829 38 H 0.105 0.895 39 H 0.077 0.923 40 H 0.104 0.896 41 H 0.067 0.933 42 H 0.072 0.928 43 H 0.072 0.928 44 H 0.058 0.942 45 H 0.130 0.870 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.945 -24.048 4.026 25.096 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 -0.595 6.595 2 C 0.359 3.641 3 O -0.586 6.586 4 C -0.158 4.158 5 C -0.174 4.174 6 C -0.038 4.038 7 C -0.075 4.075 8 N 0.000 5.000 9 H 0.268 0.732 10 H 0.263 0.737 11 C -0.075 4.075 12 C -0.159 4.159 13 C -0.068 4.068 14 C -0.124 4.124 15 C 0.312 3.688 16 O -0.467 6.467 17 O -0.468 6.468 18 C -0.124 4.124 19 C -0.069 4.069 20 C -0.163 4.163 21 O -0.263 6.263 22 C 0.070 3.930 23 C -0.165 4.165 24 C -0.175 4.175 25 C -0.171 4.171 26 H 0.091 0.909 27 H 0.129 0.871 28 H 0.167 0.833 29 H 0.159 0.841 30 H 0.166 0.834 31 H 0.166 0.834 32 H 0.188 0.812 33 H 0.197 0.803 34 H 0.182 0.818 35 H 0.182 0.818 36 H 0.197 0.803 37 H 0.189 0.811 38 H 0.124 0.876 39 H 0.096 0.904 40 H 0.123 0.877 41 H 0.086 0.914 42 H 0.091 0.909 43 H 0.091 0.909 44 H 0.077 0.923 45 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges 4.535 -23.708 3.048 24.330 hybrid contribution 2.238 -0.660 1.359 2.700 sum 6.773 -24.368 4.407 25.673 Atomic orbital electron populations 1.90717 1.17194 1.89644 1.61928 1.17117 0.85756 0.84200 0.77043 1.90656 1.73511 1.32820 1.61590 1.25917 0.95786 1.00046 0.94061 1.24433 1.02127 0.95031 0.95765 1.24612 0.90944 0.89131 0.99128 1.23399 0.87861 0.97347 0.98869 1.44324 1.19760 1.15788 1.20149 0.73161 0.73705 1.22529 1.00496 0.79750 1.04763 1.19902 0.95177 1.06510 0.94336 1.21206 0.88559 0.96164 1.00915 1.21698 1.01717 0.99677 0.89313 1.29056 0.64281 0.96477 0.79029 1.93432 1.32419 1.92714 1.28134 1.93431 1.32828 1.92728 1.27812 1.21698 0.87274 0.97887 1.05531 1.21210 0.96984 0.97246 0.91460 1.24262 0.95879 0.95801 1.00354 1.89218 1.36854 1.25363 1.74897 1.22382 0.93564 0.79517 0.97584 1.22856 0.98568 1.00709 0.94387 1.22919 0.96178 1.01556 0.96848 1.23177 0.96768 1.00728 0.96424 0.90888 0.87061 0.83317 0.84125 0.83351 0.83416 0.81200 0.80317 0.81787 0.81807 0.80289 0.81144 0.87639 0.90441 0.87742 0.91443 0.90943 0.90937 0.92302 0.85200 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.68 -14.09 17.82 -20.23 -0.36 -14.45 16 2 C 0.53 8.67 7.33 36.01 0.26 8.94 16 3 O -0.67 -13.33 15.46 -20.23 -0.31 -13.65 16 4 C -0.16 -0.98 1.61 -158.69 -0.26 -1.23 16 5 C -0.14 0.22 7.61 -31.42 -0.24 -0.02 16 6 C 0.00 -0.01 2.17 -95.59 -0.21 -0.22 16 7 C 0.05 -0.78 5.69 -3.82 -0.02 -0.80 16 8 N -0.51 10.72 1.74 -115.06 -0.20 10.52 16 9 H 0.44 -9.18 8.46 -39.29 -0.33 -9.52 16 10 H 0.43 -9.41 8.67 -39.29 -0.34 -9.75 16 11 C 0.05 -1.03 5.50 -4.98 -0.03 -1.05 16 12 C -0.16 2.86 5.36 -104.53 -0.56 2.30 16 13 C -0.05 0.79 9.68 -39.63 -0.38 0.40 16 14 C -0.11 1.11 9.75 -39.25 -0.38 0.72 16 15 C 0.33 -2.23 9.80 -38.73 -0.38 -2.61 16 16 O -0.64 -1.47 17.25 -57.73 -1.00 -2.47 16 17 O -0.64 -1.47 17.25 -57.73 -1.00 -2.46 16 18 C -0.11 1.11 9.75 -39.25 -0.38 0.72 16 19 C -0.05 0.80 9.68 -39.63 -0.38 0.42 16 20 C -0.12 -0.09 7.11 -32.26 -0.23 -0.32 16 21 O -0.34 0.99 11.54 -35.23 -0.41 0.58 16 22 C 0.11 0.39 0.80 -90.80 -0.07 0.32 16 23 C -0.13 -0.68 7.58 -26.76 -0.20 -0.89 16 24 C -0.14 -0.53 8.09 -25.66 -0.21 -0.74 16 25 C -0.13 -0.66 7.53 -26.76 -0.20 -0.86 16 26 H 0.07 -0.19 8.14 -51.93 -0.42 -0.61 16 27 H 0.11 -0.25 7.78 -51.93 -0.40 -0.66 16 28 H 0.15 -2.80 8.14 -51.93 -0.42 -3.22 16 29 H 0.14 -2.55 8.14 -51.93 -0.42 -2.97 16 30 H 0.15 -3.53 8.08 -51.93 -0.42 -3.95 16 31 H 0.15 -3.48 8.08 -51.93 -0.42 -3.90 16 32 H 0.17 -3.17 8.06 -52.49 -0.42 -3.59 16 33 H 0.18 -1.63 7.77 -52.48 -0.41 -2.04 16 34 H 0.35 0.06 8.90 45.56 0.41 0.47 16 35 H 0.35 0.06 8.90 45.56 0.41 0.47 16 36 H 0.18 -1.64 7.77 -52.48 -0.41 -2.05 16 37 H 0.17 -3.22 8.06 -52.48 -0.42 -3.64 16 38 H 0.11 0.05 7.78 -51.93 -0.40 -0.35 16 39 H 0.08 0.13 8.06 -51.93 -0.42 -0.28 16 40 H 0.10 0.97 7.58 -51.92 -0.39 0.58 16 41 H 0.07 0.23 8.14 -51.93 -0.42 -0.20 16 42 H 0.07 0.12 8.14 -51.93 -0.42 -0.30 16 43 H 0.07 0.33 8.14 -51.93 -0.42 -0.09 16 44 H 0.06 0.13 8.14 -51.93 -0.42 -0.30 16 45 H 0.13 1.24 5.97 -51.93 -0.31 0.93 16 LS Contribution 373.03 15.07 5.62 5.62 Total: 0.00 -47.42 373.03 -8.78 -56.20 By element: Atomic # 1 Polarization: -37.72 SS G_CDS: -7.25 Total: -44.98 kcal Atomic # 6 Polarization: 8.95 SS G_CDS: -3.87 Total: 5.07 kcal Atomic # 7 Polarization: 10.72 SS G_CDS: -0.20 Total: 10.52 kcal Atomic # 8 Polarization: -29.37 SS G_CDS: -3.07 Total: -32.44 kcal Total LS contribution 5.62 Total: 5.62 kcal Total: -47.42 -8.78 -56.20 kcal The number of atoms in the molecule is 45 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. REAL300018569255.mol2 46 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 215.680 kcal (2) G-P(sol) polarization free energy of solvation -47.421 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.259 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.778 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.199 kcal (6) G-S(sol) free energy of system = (1) + (5) 159.481 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds