Wall clock time and date at job start Thu Jan 16 2020 23:40:37 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 C 2 2 C 1.53004 * 1 3 3 C 1.52995 * 109.47456 * 2 1 4 4 O 1.42909 * 109.46949 * 120.00070 * 2 1 3 5 5 C 1.35766 * 116.99708 * 155.05312 * 4 2 1 6 6 C 1.38787 * 119.92406 * 5.47852 * 5 4 2 7 7 C 1.37794 * 120.18660 * 179.97438 * 6 5 4 8 8 C 1.39824 * 120.02304 * 359.97438 * 7 6 5 9 9 C 1.47248 * 120.07853 * 180.02562 * 8 7 6 10 10 O 1.22337 * 120.00068 * 359.97438 * 9 8 7 11 11 O 1.22334 * 120.00219 * 179.97438 * 9 8 7 12 12 C 1.39933 * 119.84464 * 359.76535 * 8 7 6 13 13 C 1.38195 * 119.81522 * 0.48698 * 12 8 7 14 14 N 1.39988 * 120.01338 * 179.79538 * 13 12 8 15 15 C 1.46499 * 120.00201 * 359.71849 * 14 13 12 16 16 C 1.50698 * 109.47296 * 180.02562 * 15 14 13 17 17 C 1.37953 * 120.06135 * 259.97594 * 16 15 14 18 18 C 1.38392 * 120.11939 * 180.02562 * 17 16 15 19 19 C 1.38350 * 120.24653 * 359.70183 * 18 17 16 20 20 C 1.37990 * 120.11866 * 0.55562 * 19 18 17 21 21 C 1.39374 * 119.87946 * 359.46935 * 20 19 18 22 Xx 1.56999 * 120.11921 * 180.23260 * 21 20 19 23 22 O 1.42000 * 120.00490 * 359.97438 * 22 21 20 24 23 O 1.42001 * 119.99704 * 180.02562 * 22 21 20 25 24 H 1.09006 * 109.46764 * 300.00253 * 1 2 3 26 25 H 1.08997 * 109.46604 * 59.99648 * 1 2 3 27 26 H 1.08998 * 109.47435 * 180.02562 * 1 2 3 28 27 H 1.08996 * 109.46791 * 239.99746 * 2 1 3 29 28 H 1.08996 * 109.47049 * 300.00077 * 3 2 1 30 29 H 1.09005 * 109.47135 * 60.00613 * 3 2 1 31 30 H 1.09001 * 109.46797 * 179.97438 * 3 2 1 32 31 H 1.08006 * 119.90974 * 0.02562 * 6 5 4 33 32 H 1.08000 * 119.98810 * 179.97438 * 7 6 5 34 33 H 1.08004 * 120.08994 * 180.27481 * 12 8 7 35 34 H 0.97005 * 120.00060 * 179.72341 * 14 13 12 36 35 H 1.09001 * 109.46877 * 60.00103 * 15 14 13 37 36 H 1.09007 * 109.46961 * 300.00309 * 15 14 13 38 37 H 1.08003 * 119.93988 * 0.02562 * 17 16 15 39 38 H 1.08003 * 119.87441 * 179.97438 * 18 17 16 40 39 H 1.07997 * 119.93791 * 180.30263 * 19 18 17 41 40 H 1.07998 * 120.06188 * 179.74592 * 20 19 18 42 41 H 0.96697 * 114.00124 * 180.02562 * 23 22 21 43 42 H 0.96696 * 114.00182 * 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 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 8 2.0064 -0.6737 1.1669 5 6 3.2459 -1.2233 1.0983 6 6 4.0327 -1.0188 -0.0265 7 6 5.2918 -1.5736 -0.1015 8 6 5.7807 -2.3448 0.9574 9 6 7.1262 -2.9378 0.8787 10 8 7.8176 -2.7564 -0.1141 11 8 7.5528 -3.6119 1.8062 12 6 4.9905 -2.5472 2.0944 13 6 3.7267 -1.9921 2.1605 14 7 2.9310 -2.1955 3.2941 15 6 3.4355 -3.0022 4.4081 16 6 2.3932 -3.0660 5.4946 17 6 2.4969 -2.2480 6.6006 18 6 1.5407 -2.3060 7.5994 19 6 0.4729 -3.1792 7.4920 20 6 0.3622 -4.0057 6.3926 21 6 1.3225 -3.9519 5.3840 22 8 0.1079 -5.7879 4.0184 23 8 2.1793 -4.8293 3.1022 24 1 -0.3633 0.5139 0.8900 25 1 -0.3632 0.5139 -0.8900 26 1 -0.3634 -1.0276 0.0005 27 1 1.8933 -0.5139 -0.8899 28 1 1.6768 1.9562 -0.8899 29 1 1.6769 1.9563 0.8901 30 1 3.1301 1.4423 0.0005 31 1 3.6575 -0.4224 -0.8450 32 1 5.9012 -1.4128 -0.9785 33 1 5.3660 -3.1386 2.9165 34 1 2.0454 -1.8024 3.3420 35 1 4.3448 -2.5485 4.8026 36 1 3.6555 -4.0102 4.0564 37 1 3.3258 -1.5611 6.6872 38 1 1.6259 -1.6640 8.4637 39 1 -0.2731 -3.2168 8.2721 40 1 -0.4695 -4.6899 6.3117 41 1 0.1177 -6.3209 3.2116 42 1 2.0188 -5.4410 2.3707 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300018278679.mol2 43 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 23:40:37 Heat of formation + Delta-G solvation = 24.418018 kcal Electronic energy + Delta-G solvation = -28668.558908 eV Core-core repulsion = 24429.595568 eV Total energy + Delta-G solvation = -4238.963340 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.149 amu Computer time = 4.04 seconds Orbital eigenvalues (eV) -40.39592 -39.74453 -38.08613 -36.84127 -35.31797 -33.27659 -32.45359 -32.10866 -31.15971 -30.78459 -30.40596 -29.65105 -28.55400 -27.43694 -25.81500 -23.54865 -22.76207 -22.12806 -21.60035 -20.43370 -18.97843 -18.13605 -17.08659 -16.28532 -15.95841 -15.76899 -15.49254 -15.21544 -14.82269 -14.50792 -14.44605 -14.09326 -13.80137 -13.68996 -13.34689 -13.19120 -13.14816 -13.05974 -12.88471 -12.74295 -12.64038 -12.45545 -12.34852 -12.07338 -11.95674 -11.58705 -11.56166 -11.13174 -10.64081 -10.54328 -9.80173 -9.60412 -9.48606 -9.14371 -8.96286 -8.12383 -7.97688 -7.76897 -7.62591 -7.42706 -6.72217 -4.66794 -1.40011 0.54374 0.71044 1.70591 1.90780 2.94578 3.12029 3.50993 4.04589 4.08940 4.22847 4.46915 4.62391 4.63723 4.68608 4.74673 4.90322 4.92099 5.04527 5.26586 5.29387 5.33623 5.39531 5.48773 5.53455 5.59625 5.65348 5.69856 5.76940 5.80725 5.84236 5.92850 5.97718 6.00309 6.05004 6.09151 6.12566 6.18700 6.51102 6.78688 6.94701 7.15739 7.25428 7.51699 7.70273 8.35349 8.53585 10.35696 10.76642 Molecular weight = 317.15amu Principal moments of inertia in cm(-1) A = 0.009464 B = 0.004985 C = 0.003886 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2958.004859 B = 5616.022709 C = 7203.092221 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C 0.078 3.922 3 C -0.180 4.180 4 O -0.308 6.308 5 C 0.091 3.909 6 C -0.198 4.198 7 C -0.055 4.055 8 C -0.123 4.123 9 C 0.522 3.478 10 O -0.684 6.684 11 O -0.682 6.682 12 C -0.100 4.100 13 C 0.174 3.826 14 N -0.612 5.612 15 C 0.158 3.842 16 C -0.108 4.108 17 C -0.075 4.075 18 C -0.128 4.128 19 C -0.080 4.080 20 C -0.122 4.122 21 C 0.287 3.713 22 O -0.773 6.773 23 O -0.698 6.698 24 H 0.065 0.935 25 H 0.075 0.925 26 H 0.066 0.934 27 H 0.076 0.924 28 H 0.070 0.930 29 H 0.065 0.935 30 H 0.067 0.933 31 H 0.132 0.868 32 H 0.136 0.864 33 H 0.142 0.858 34 H 0.408 0.592 35 H 0.096 0.904 36 H 0.131 0.869 37 H 0.156 0.844 38 H 0.146 0.854 39 H 0.151 0.849 40 H 0.161 0.839 41 H 0.308 0.692 42 H 0.313 0.687 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.745 12.621 9.852 23.168 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 C -0.205 4.205 2 C 0.022 3.978 3 C -0.237 4.237 4 O -0.223 6.223 5 C 0.044 3.956 6 C -0.218 4.218 7 C -0.074 4.074 8 C -0.127 4.127 9 C 0.357 3.643 10 O -0.600 6.600 11 O -0.598 6.598 12 C -0.121 4.121 13 C 0.068 3.932 14 N -0.256 5.256 15 C 0.035 3.965 16 C -0.109 4.109 17 C -0.094 4.094 18 C -0.145 4.145 19 C -0.098 4.098 20 C -0.140 4.140 21 C 0.269 3.731 22 O -0.588 6.588 23 O -0.517 6.517 24 H 0.084 0.916 25 H 0.094 0.906 26 H 0.085 0.915 27 H 0.094 0.906 28 H 0.089 0.911 29 H 0.084 0.916 30 H 0.086 0.914 31 H 0.149 0.851 32 H 0.154 0.846 33 H 0.160 0.840 34 H 0.244 0.756 35 H 0.113 0.887 36 H 0.147 0.853 37 H 0.173 0.827 38 H 0.164 0.836 39 H 0.169 0.831 40 H 0.179 0.821 41 H 0.140 0.860 42 H 0.148 0.852 Dipole moment (debyes) X Y Z Total from point charges -16.409 12.994 11.240 23.758 hybrid contribution -0.897 -0.971 -1.787 2.223 sum -17.306 12.024 9.453 23.096 Atomic orbital electron populations 1.21855 0.92580 1.03290 1.02803 1.22427 0.95166 0.92575 0.87634 1.22389 1.02602 0.95849 1.02874 1.85934 1.29384 1.67995 1.38956 1.18643 0.85397 0.96938 0.94606 1.21074 0.96302 1.06474 0.97902 1.21412 0.93541 0.93526 0.98914 1.22778 1.01223 0.96600 0.92110 1.16565 0.82896 0.79813 0.85028 1.90741 1.60765 1.69901 1.38620 1.90743 1.75740 1.48347 1.44964 1.21066 0.90575 0.99986 1.00433 1.17313 0.92049 0.97540 0.86306 1.44879 1.17842 1.48245 1.14666 1.20770 0.93443 0.98510 0.83827 1.20332 0.96583 0.95979 0.98000 1.21321 1.00136 0.96897 0.91003 1.21485 0.94098 0.99338 0.99618 1.21257 0.98856 0.94237 0.95451 1.21594 1.00945 1.00993 0.90483 1.29284 0.92790 0.80485 0.70557 1.93473 1.61143 1.63509 1.40630 1.93422 1.44546 1.66492 1.47230 0.91625 0.90589 0.91537 0.90582 0.91095 0.91595 0.91439 0.85071 0.84597 0.84001 0.75633 0.88689 0.85325 0.82655 0.83649 0.83105 0.82128 0.85974 0.85220 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 C -0.15 -1.35 9.56 37.16 0.36 -0.99 16 2 C 0.08 0.87 2.84 -26.73 -0.08 0.79 16 3 C -0.18 -1.69 9.17 37.15 0.34 -1.35 16 4 O -0.31 -4.44 9.03 -19.01 -0.17 -4.61 16 5 C 0.09 1.55 6.63 -38.85 -0.26 1.30 16 6 C -0.20 -3.39 8.21 -39.54 -0.32 -3.72 16 7 C -0.05 -1.17 9.58 -39.15 -0.38 -1.55 16 8 C -0.12 -3.14 5.87 -105.01 -0.62 -3.75 16 9 C 0.52 16.88 8.00 34.39 0.28 17.15 16 10 O -0.68 -23.77 17.23 -20.57 -0.35 -24.13 16 11 O -0.68 -23.81 17.24 -20.57 -0.35 -24.16 16 12 C -0.10 -2.20 8.85 -38.96 -0.34 -2.54 16 13 C 0.17 3.21 6.66 -83.62 -0.56 2.65 16 14 N -0.61 -9.57 4.95 -59.71 -0.30 -9.86 16 15 C 0.16 2.32 4.08 -5.20 -0.02 2.30 16 16 C -0.11 -1.33 5.28 -104.29 -0.55 -1.88 16 17 C -0.08 -0.61 9.66 -39.63 -0.38 -0.99 16 18 C -0.13 -0.79 10.04 -39.48 -0.40 -1.19 16 19 C -0.08 -0.57 10.03 -39.63 -0.40 -0.97 16 20 C -0.12 -1.42 9.75 -39.25 -0.38 -1.80 16 21 C 0.29 4.38 9.76 -38.72 -0.38 4.00 16 22 O -0.77 -18.68 17.25 -57.73 -1.00 -19.68 16 23 O -0.70 -15.90 13.35 -57.73 -0.77 -16.67 16 24 H 0.06 0.57 8.14 -51.93 -0.42 0.15 16 25 H 0.08 0.53 8.14 -51.93 -0.42 0.10 16 26 H 0.07 0.67 8.14 -51.93 -0.42 0.25 16 27 H 0.08 0.85 6.30 -51.93 -0.33 0.52 16 28 H 0.07 0.52 8.14 -51.93 -0.42 0.10 16 29 H 0.06 0.60 8.14 -51.93 -0.42 0.18 16 30 H 0.07 0.71 6.90 -51.93 -0.36 0.35 16 31 H 0.13 1.80 5.39 -52.48 -0.28 1.51 16 32 H 0.14 2.90 7.63 -52.49 -0.40 2.50 16 33 H 0.14 3.21 6.30 -52.48 -0.33 2.88 16 34 H 0.41 5.97 7.82 -40.82 -0.32 5.65 16 35 H 0.10 1.18 7.80 -51.93 -0.41 0.78 16 36 H 0.13 2.43 5.59 -51.93 -0.29 2.14 16 37 H 0.16 0.87 8.04 -52.48 -0.42 0.45 16 38 H 0.15 0.45 8.06 -52.48 -0.42 0.02 16 39 H 0.15 0.58 8.06 -52.49 -0.42 0.16 16 40 H 0.16 1.98 7.77 -52.49 -0.41 1.57 16 41 H 0.31 6.98 8.90 45.56 0.41 7.39 16 42 H 0.31 7.09 8.90 45.56 0.41 7.49 16 LS Contribution 357.21 15.07 5.38 5.38 Total: -1.00 -44.74 357.21 -7.34 -52.08 By element: Atomic # 1 Polarization: 39.89 SS G_CDS: -5.69 Total: 34.20 kcal Atomic # 6 Polarization: 11.54 SS G_CDS: -4.09 Total: 7.45 kcal Atomic # 7 Polarization: -9.57 SS G_CDS: -0.30 Total: -9.86 kcal Atomic # 8 Polarization: -86.61 SS G_CDS: -2.65 Total: -89.25 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -44.74 -7.34 -52.08 kcal The number of atoms in the molecule is 42 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. REAL300018278679.mol2 43 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 76.501 kcal (2) G-P(sol) polarization free energy of solvation -44.740 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 31.761 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.343 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.083 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.418 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.04 seconds