Wall clock time and date at job start Thu Jan 16 2020 23:36:26 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 1.21919 * 1 3 3 O 1.21918 * 120.00290 * 2 1 4 4 C 1.50700 * 119.99519 * 179.97438 * 2 1 3 5 5 C 1.53004 * 109.47266 * 90.00306 * 4 2 1 6 6 C 1.53001 * 109.47041 * 63.91287 * 5 4 2 7 7 C 1.53205 * 109.53616 * 185.60559 * 6 5 4 8 8 C 1.53173 * 109.04252 * 183.11717 * 7 6 5 9 9 C 1.53096 * 109.16173 * 56.98645 * 8 7 6 10 10 O 1.42907 * 109.41159 * 302.39129 * 9 8 7 11 11 C 1.42902 * 114.10025 * 61.15539 * 10 9 8 12 12 N 1.46898 * 109.47429 * 329.99821 * 4 2 1 13 13 H 1.00907 * 109.46946 * 53.89487 * 12 4 2 14 14 H 1.00899 * 109.47223 * 173.88822 * 12 4 2 15 15 C 1.46891 * 109.47314 * 293.89518 * 12 4 2 16 16 C 1.50695 * 109.47474 * 179.97438 * 15 12 4 17 17 C 1.38352 * 119.94110 * 269.72330 * 16 15 12 18 18 C 1.38386 * 120.24796 * 179.76223 * 17 16 15 19 19 C 1.37958 * 120.12197 * 0.51050 * 18 17 16 20 20 C 1.39411 * 119.87362 * 359.74898 * 19 18 17 21 Xx 1.56997 * 120.12090 * 179.97438 * 20 19 18 22 21 O 1.42003 * 120.00172 * 180.02562 * 21 20 19 23 22 O 1.42005 * 119.99901 * 0.02562 * 21 20 19 24 23 C 1.37997 * 119.93994 * 89.99759 * 16 15 12 25 24 H 1.09006 * 109.46793 * 209.99654 * 4 2 1 26 25 H 1.09002 * 109.46811 * 303.91504 * 5 4 2 27 26 H 1.08997 * 109.47260 * 183.91457 * 5 4 2 28 27 H 1.08992 * 109.57672 * 305.76806 * 6 5 4 29 28 H 1.09008 * 109.53749 * 63.25019 * 7 6 5 30 29 H 1.08996 * 109.61482 * 303.03654 * 7 6 5 31 30 H 1.08996 * 109.53008 * 297.07946 * 8 7 6 32 31 H 1.09007 * 109.52071 * 176.88377 * 8 7 6 33 32 H 1.08998 * 109.48076 * 182.40454 * 9 8 7 34 33 H 1.09005 * 109.48047 * 62.36742 * 9 8 7 35 34 H 1.09000 * 109.48055 * 58.82601 * 11 10 9 36 35 H 1.09000 * 109.47933 * 178.84198 * 11 10 9 37 36 H 1.08999 * 109.47060 * 299.99927 * 15 12 4 38 37 H 1.09005 * 109.47255 * 59.99575 * 15 12 4 39 38 H 1.08005 * 119.87028 * 359.97438 * 17 16 15 40 39 H 1.08002 * 119.93984 * 180.23493 * 18 17 16 41 40 H 1.07997 * 120.06343 * 179.76777 * 19 18 17 42 41 H 0.96697 * 113.99630 * 180.02562 * 22 21 20 43 42 H 0.96705 * 114.00122 * 180.02562 * 23 21 20 44 43 H 1.08003 * 120.06167 * 359.96027 * 24 16 15 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 1.8288 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 6 2.2276 -1.7475 -1.4417 6 6 3.1357 -0.7294 -2.1344 7 6 3.2789 -1.0948 -3.6153 8 6 4.2510 -0.1152 -4.2800 9 6 5.5903 -0.1560 -3.5395 10 8 5.3815 0.1630 -2.1623 11 6 4.5182 -0.7465 -1.4770 12 7 1.1787 -2.3286 0.6935 13 1 0.2596 -2.3785 0.2799 14 1 1.6354 -3.2242 0.6071 15 6 1.0577 -1.9756 2.1143 16 6 0.2427 -3.0252 2.8251 17 6 -1.1308 -2.8875 2.9176 18 6 -1.8859 -3.8499 3.5646 19 6 -1.2709 -4.9475 4.1304 20 6 0.1135 -5.0887 4.0449 21 8 2.2297 -6.4762 4.5991 22 8 0.0477 -7.3217 5.3564 23 6 0.8684 -4.1190 3.3875 24 1 2.9251 -1.1746 0.5143 25 1 1.2793 -1.8108 -1.9754 26 1 2.7107 -2.7246 -1.4421 27 1 2.7023 0.2666 -2.0453 28 1 2.3059 -1.0300 -4.1025 29 1 3.6652 -2.1099 -3.7061 30 1 3.8401 0.8933 -4.2343 31 1 4.4015 -0.4014 -5.3210 32 1 6.2724 0.5702 -3.9816 33 1 6.0200 -1.1545 -3.6202 34 1 4.9338 -1.7527 -1.5308 35 1 4.4282 -0.4457 -0.4332 36 1 2.0504 -1.9217 2.5611 37 1 0.5643 -1.0081 2.2076 38 1 -1.6158 -2.0273 2.4801 39 1 -2.9582 -3.7393 3.6305 40 1 -1.8607 -5.6962 4.6384 41 1 2.5724 -7.2747 5.0234 42 1 0.5699 -8.0504 5.7192 43 1 1.9411 -4.2237 3.3180 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 REAL300018120314.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 23:36:26 Heat of formation + Delta-G solvation = 29.908002 kcal Electronic energy + Delta-G solvation = -26328.558067 eV Core-core repulsion = 22305.317853 eV Total energy + Delta-G solvation = -4023.240213 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 = 1.13 seconds Orbital eigenvalues (eV) -42.91492 -41.18783 -40.16537 -38.55270 -36.03998 -34.62971 -34.28175 -33.28438 -33.20269 -32.70768 -32.64420 -30.14584 -27.92675 -26.33013 -25.88408 -24.57598 -23.66539 -22.85831 -21.60877 -20.96752 -19.77519 -19.00508 -18.14944 -18.06201 -17.47102 -17.24085 -16.99270 -16.41833 -16.19635 -15.84032 -15.79177 -15.58925 -15.42414 -15.34554 -15.11416 -14.97589 -14.74241 -14.42292 -14.35827 -14.13521 -13.84245 -13.65642 -13.52954 -13.27591 -12.83280 -12.21326 -12.05095 -11.67652 -11.47748 -11.36964 -11.32267 -11.24922 -11.23626 -10.40248 -10.13572 -9.96022 -9.76743 -9.54260 -6.47183 -3.33670 -1.29205 -1.05000 0.36922 1.35606 1.80342 2.23074 2.36784 2.50485 2.64408 2.77164 2.83751 2.91906 2.97157 3.05851 3.19350 3.35426 3.49500 3.59731 3.61117 3.68065 3.72460 3.78610 3.88763 3.95349 4.01311 4.06815 4.16690 4.17454 4.19740 4.25068 4.29444 4.41491 4.44934 4.51856 4.58686 4.72340 4.86869 4.96100 5.11377 5.14637 5.41621 6.28065 6.28719 6.47420 8.20414 8.45596 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.670 6.670 2 C 0.493 3.507 3 O -0.625 6.625 4 C -0.062 4.062 5 C -0.116 4.116 6 C -0.122 4.122 7 C -0.116 4.116 8 C -0.158 4.158 9 C 0.058 3.942 10 O -0.374 6.374 11 C 0.068 3.932 12 N -0.485 5.485 13 H 0.430 0.570 14 H 0.410 0.590 15 C 0.050 3.950 16 C -0.109 4.109 17 C -0.078 4.078 18 C -0.070 4.070 19 C -0.084 4.084 20 C 0.305 3.695 21 O -0.660 6.660 22 O -0.645 6.645 23 C -0.093 4.093 24 H 0.133 0.867 25 H 0.087 0.913 26 H 0.075 0.925 27 H 0.108 0.892 28 H 0.070 0.930 29 H 0.062 0.938 30 H 0.076 0.924 31 H 0.075 0.925 32 H 0.095 0.905 33 H 0.049 0.951 34 H 0.045 0.955 35 H 0.094 0.906 36 H 0.140 0.860 37 H 0.159 0.841 38 H 0.171 0.829 39 H 0.176 0.824 40 H 0.178 0.822 41 H 0.341 0.659 42 H 0.342 0.658 43 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.496 -8.237 -0.138 8.608 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 -0.586 6.586 2 C 0.322 3.678 3 O -0.534 6.534 4 C -0.168 4.168 5 C -0.154 4.154 6 C -0.141 4.141 7 C -0.153 4.153 8 C -0.195 4.195 9 C -0.019 4.019 10 O -0.292 6.292 11 C -0.009 4.009 12 N 0.023 4.977 13 H 0.265 0.735 14 H 0.240 0.760 15 C -0.072 4.072 16 C -0.110 4.110 17 C -0.096 4.096 18 C -0.088 4.088 19 C -0.102 4.102 20 C 0.293 3.707 21 O -0.489 6.489 22 O -0.474 6.474 23 C -0.111 4.111 24 H 0.150 0.850 25 H 0.106 0.894 26 H 0.094 0.906 27 H 0.127 0.873 28 H 0.089 0.911 29 H 0.081 0.919 30 H 0.095 0.905 31 H 0.094 0.906 32 H 0.113 0.887 33 H 0.067 0.933 34 H 0.063 0.937 35 H 0.112 0.888 36 H 0.158 0.842 37 H 0.176 0.824 38 H 0.188 0.812 39 H 0.193 0.807 40 H 0.195 0.805 41 H 0.177 0.823 42 H 0.178 0.822 43 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges -3.116 -6.208 -0.523 6.966 hybrid contribution 0.961 -2.832 0.702 3.072 sum -2.155 -9.040 0.179 9.295 Atomic orbital electron populations 1.90848 1.16135 1.88669 1.62902 1.17883 0.86516 0.84729 0.78625 1.90936 1.73138 1.30398 1.58924 1.25750 1.00084 0.94790 0.96143 1.21763 1.02379 0.99585 0.91631 1.21794 0.95972 1.01358 0.94988 1.21625 1.00299 0.99000 0.94410 1.22194 0.96411 1.01069 0.99867 1.22622 0.96408 1.00812 0.82060 1.88019 1.66643 1.52116 1.22451 1.22639 0.88570 0.92911 0.96744 1.44123 1.20875 1.17645 1.15044 0.73542 0.75958 1.22463 1.05923 1.00879 0.77966 1.19483 0.94110 0.93779 1.03671 1.21921 0.92426 0.99775 0.95519 1.21458 1.01876 0.89816 0.95613 1.21977 0.90762 0.98993 0.98479 1.28553 0.83044 0.66037 0.93063 1.93425 1.31411 1.43467 1.80587 1.93455 1.29100 1.44037 1.80837 1.21480 1.04579 0.89228 0.95780 0.84956 0.89404 0.90640 0.87335 0.91139 0.91908 0.90528 0.90616 0.88661 0.93307 0.93675 0.88815 0.84190 0.82370 0.81193 0.80662 0.80483 0.82299 0.82191 0.80660 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -4.89 16.52 -20.22 -0.33 -5.22 16 2 C 0.49 2.35 5.42 36.01 0.20 2.54 16 3 O -0.63 -7.00 16.92 -20.22 -0.34 -7.35 16 4 C -0.06 0.30 2.23 -68.86 -0.15 0.14 16 5 C -0.12 0.54 4.36 -26.73 -0.12 0.42 16 6 C -0.12 0.03 2.24 -90.47 -0.20 -0.17 16 7 C -0.12 0.12 5.31 -26.54 -0.14 -0.02 16 8 C -0.16 -0.01 6.14 -26.59 -0.16 -0.17 16 9 C 0.06 0.03 6.84 37.21 0.25 0.29 16 10 O -0.37 -1.23 10.77 -35.23 -0.38 -1.61 16 11 C 0.07 0.00 5.84 37.20 0.22 0.22 16 12 N -0.49 5.47 1.51 -109.22 -0.16 5.30 16 13 H 0.43 -4.96 7.95 -39.29 -0.31 -5.27 16 14 H 0.41 -6.41 8.58 -39.29 -0.34 -6.75 16 15 C 0.05 -0.53 5.22 -4.98 -0.03 -0.55 16 16 C -0.11 1.12 5.35 -104.67 -0.56 0.56 16 17 C -0.08 0.78 9.69 -39.49 -0.38 0.40 16 18 C -0.07 0.65 10.03 -39.63 -0.40 0.25 16 19 C -0.08 0.53 9.75 -39.25 -0.38 0.15 16 20 C 0.31 -1.20 9.80 -38.72 -0.38 -1.58 16 21 O -0.66 -2.62 17.25 -57.73 -1.00 -3.62 16 22 O -0.64 -2.92 17.25 -57.73 -1.00 -3.91 16 23 C -0.09 0.72 9.40 -39.25 -0.37 0.35 16 24 H 0.13 -0.76 6.41 -51.93 -0.33 -1.10 16 25 H 0.09 -0.38 8.14 -51.93 -0.42 -0.80 16 26 H 0.08 -0.63 8.13 -51.93 -0.42 -1.05 16 27 H 0.11 0.50 6.44 -51.93 -0.33 0.16 16 28 H 0.07 -0.07 8.14 -51.92 -0.42 -0.49 16 29 H 0.06 -0.16 8.14 -51.93 -0.42 -0.58 16 30 H 0.08 0.13 8.14 -51.93 -0.42 -0.30 16 31 H 0.08 -0.10 8.14 -51.93 -0.42 -0.52 16 32 H 0.10 0.00 8.14 -51.93 -0.42 -0.43 16 33 H 0.05 -0.04 8.14 -51.93 -0.42 -0.46 16 34 H 0.05 -0.11 8.14 -51.93 -0.42 -0.53 16 35 H 0.09 -0.01 6.64 -51.93 -0.34 -0.35 16 36 H 0.14 -1.71 8.04 -51.93 -0.42 -2.13 16 37 H 0.16 -1.20 6.76 -51.93 -0.35 -1.55 16 38 H 0.17 -1.82 8.06 -52.48 -0.42 -2.24 16 39 H 0.18 -1.98 8.06 -52.49 -0.42 -2.40 16 40 H 0.18 -1.00 7.77 -52.49 -0.41 -1.41 16 41 H 0.34 0.69 8.90 45.56 0.41 1.10 16 42 H 0.34 0.76 8.90 45.56 0.41 1.17 16 43 H 0.18 -1.46 7.77 -52.48 -0.41 -1.87 16 LS Contribution 351.39 15.07 5.30 5.30 Total: 0.00 -28.48 351.39 -7.61 -36.09 By element: Atomic # 1 Polarization: -20.72 SS G_CDS: -7.08 Total: -27.80 kcal Atomic # 6 Polarization: 5.43 SS G_CDS: -2.61 Total: 2.83 kcal Atomic # 7 Polarization: 5.47 SS G_CDS: -0.16 Total: 5.30 kcal Atomic # 8 Polarization: -18.67 SS G_CDS: -3.05 Total: -21.71 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -28.48 -7.61 -36.09 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. REAL300018120314.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 66.000 kcal (2) G-P(sol) polarization free energy of solvation -28.484 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 37.516 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.608 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.092 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.908 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.13 seconds