Wall clock time and date at job start Fri Jan 17 2020 00:06:08 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.53002 * 1 3 3 N 1.46907 * 109.47034 * 2 1 4 4 H 1.00899 * 109.46717 * 305.85336 * 3 2 1 5 5 H 1.00903 * 109.47069 * 185.85512 * 3 2 1 6 6 C 1.46894 * 109.47170 * 65.85371 * 3 2 1 7 7 C 1.50707 * 109.47253 * 180.02562 * 6 3 2 8 8 C 1.38351 * 119.93357 * 89.99667 * 7 6 3 9 9 C 1.38396 * 120.23952 * 180.02562 * 8 7 6 10 10 C 1.37952 * 120.12214 * 0.27495 * 9 8 7 11 11 C 1.39411 * 119.87697 * 359.43457 * 10 9 8 12 Xx 1.57003 * 120.12403 * 180.29578 * 11 10 9 13 12 O 1.42000 * 119.99925 * 180.27268 * 12 11 10 14 13 O 1.41999 * 120.00004 * 0.26720 * 12 11 10 15 14 C 1.37994 * 119.93952 * 269.98202 * 7 6 3 16 15 C 1.52996 * 109.47182 * 240.00193 * 2 1 3 17 16 C 1.50701 * 109.54213 * 173.45582 * 16 2 1 18 17 O 1.21917 * 120.00249 * 69.44018 * 17 16 2 19 18 O 1.21931 * 119.99518 * 249.43552 * 17 16 2 20 19 C 1.53172 * 109.54554 * 53.27493 * 16 2 1 21 20 C 1.53109 * 109.15753 * 183.24391 * 20 16 2 22 21 O 1.42904 * 109.48544 * 57.47622 * 21 20 16 23 22 C 1.42903 * 114.09486 * 298.88422 * 22 21 20 24 23 C 1.53096 * 109.41552 * 61.16502 * 23 22 21 25 24 H 1.09003 * 109.47225 * 59.99793 * 1 2 3 26 25 H 1.08998 * 109.47034 * 180.02562 * 1 2 3 27 26 H 1.09004 * 109.47024 * 300.00188 * 1 2 3 28 27 H 1.09002 * 109.47326 * 119.99429 * 2 1 3 29 28 H 1.09002 * 109.47253 * 60.00116 * 6 3 2 30 29 H 1.09003 * 109.47463 * 299.99625 * 6 3 2 31 30 H 1.07994 * 119.88555 * 359.97438 * 8 7 6 32 31 H 1.08000 * 119.93858 * 180.02562 * 9 8 7 33 32 H 1.08000 * 120.06343 * 179.70497 * 10 9 8 34 33 H 0.96701 * 114.00029 * 179.97438 * 13 12 11 35 34 H 0.96696 * 113.99927 * 179.97438 * 14 12 11 36 35 H 1.08000 * 120.05964 * 359.96981 * 15 7 6 37 36 H 1.09005 * 109.52435 * 303.05824 * 20 16 2 38 37 H 1.08998 * 109.52833 * 63.24968 * 20 16 2 39 38 H 1.08997 * 109.40760 * 297.49231 * 21 20 16 40 39 H 1.09005 * 109.49079 * 177.50684 * 21 20 16 41 40 H 1.08997 * 109.48796 * 301.17813 * 23 22 21 42 41 H 1.09002 * 109.48938 * 181.15010 * 23 22 21 43 42 H 1.08994 * 109.52467 * 182.48613 * 24 23 22 44 43 H 1.08997 * 109.57133 * 62.31838 * 24 23 22 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 7 2.0197 1.3851 0.0000 4 1 1.6064 1.8878 -0.7711 5 1 3.0240 1.3867 -0.0970 6 6 1.6488 2.0355 1.2637 7 6 2.1506 3.4566 1.2635 8 6 1.3487 4.4718 0.7730 9 6 1.8033 5.7790 0.7693 10 6 3.0619 6.0756 1.2500 11 6 3.8717 5.0574 1.7510 12 8 6.1273 4.3494 2.8102 13 8 5.7715 6.7297 2.3032 14 6 3.4087 3.7428 1.7527 15 6 2.0400 -0.7212 -1.2492 16 6 3.5383 -0.5835 -1.3344 17 8 4.2503 -1.1621 -0.5315 18 8 4.0384 0.1066 -2.2065 19 6 1.3971 -0.1046 -2.4953 20 6 1.8503 -0.8843 -3.7326 21 8 1.4984 -2.2613 -3.5836 22 6 2.1098 -2.9016 -2.4619 23 6 1.6653 -2.2045 -1.1733 24 1 -0.3634 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8900 27 1 1.8934 -0.5137 0.8900 28 1 2.0952 1.4924 2.0967 29 1 0.5638 2.0338 1.3686 30 1 0.3648 4.2434 0.3909 31 1 1.1732 6.5677 0.3857 32 1 3.4176 7.0953 1.2422 33 1 6.9892 4.6506 3.1289 34 1 6.6623 6.8353 2.6643 35 1 4.0335 2.9496 2.1360 36 1 0.3117 -0.1585 -2.4097 37 1 1.7049 0.9370 -2.5866 38 1 2.9311 -0.7950 -3.8411 39 1 1.3612 -0.4779 -4.6179 40 1 3.1941 -2.8387 -2.5537 41 1 1.8078 -3.9485 -2.4315 42 1 2.1649 -2.6632 -0.3201 43 1 0.5857 -2.3021 -1.0592 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=WATER REAL300018418463.mol2 44 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 00:06:08 Heat of formation + Delta-G solvation = 10.153758 kcal Electronic energy + Delta-G solvation = -27382.074101 eV Core-core repulsion = 23357.977280 eV Total energy + Delta-G solvation = -4024.096822 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 = 0.97 seconds Orbital eigenvalues (eV) -42.88414 -41.23676 -39.74926 -38.75674 -35.68898 -35.15805 -33.39023 -33.27004 -32.67970 -32.32048 -31.95718 -30.80370 -28.20580 -26.63693 -24.77188 -24.08869 -23.48244 -22.85435 -22.42572 -19.76761 -19.25548 -18.56771 -17.88878 -17.57362 -17.18260 -16.95950 -16.93720 -16.20036 -16.06138 -15.90073 -15.84130 -15.70022 -15.34217 -15.25446 -14.93860 -14.55607 -14.29329 -14.11604 -13.81324 -13.77688 -13.44601 -13.25633 -13.17416 -12.88274 -12.83955 -12.43328 -12.02037 -11.59025 -11.44203 -11.34017 -11.31479 -10.91374 -10.83325 -10.62041 -10.37737 -10.34124 -10.20756 -9.49651 -6.72639 -2.93323 -0.81969 -0.65027 0.96301 1.87017 2.33520 2.62459 2.74890 2.89993 2.94402 3.00880 3.19787 3.25841 3.34102 3.50675 3.61605 3.67604 3.70011 3.85768 3.96827 4.03537 4.07201 4.11117 4.22418 4.26442 4.34215 4.41336 4.54862 4.55360 4.59635 4.69689 4.73858 4.78576 4.79807 4.88056 4.91416 4.93355 5.03408 5.09055 5.09954 5.16583 5.45171 6.19779 6.23718 6.41719 8.04283 8.24354 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.181 4.181 2 C 0.066 3.934 3 N -0.507 5.507 4 H 0.438 0.562 5 H 0.421 0.579 6 C 0.046 3.954 7 C -0.084 4.084 8 C -0.040 4.040 9 C -0.046 4.046 10 C -0.095 4.095 11 C 0.302 3.698 12 O -0.752 6.752 13 O -0.744 6.744 14 C -0.099 4.099 15 C -0.141 4.141 16 C 0.468 3.532 17 O -0.729 6.729 18 O -0.715 6.715 19 C -0.127 4.127 20 C 0.041 3.959 21 O -0.397 6.397 22 C 0.054 3.946 23 C -0.121 4.121 24 H 0.104 0.896 25 H 0.093 0.907 26 H 0.127 0.873 27 H 0.139 0.861 28 H 0.153 0.847 29 H 0.219 0.781 30 H 0.240 0.760 31 H 0.222 0.778 32 H 0.169 0.831 33 H 0.333 0.667 34 H 0.334 0.666 35 H 0.167 0.833 36 H 0.122 0.878 37 H 0.091 0.909 38 H 0.023 0.977 39 H 0.108 0.892 40 H 0.001 0.999 41 H 0.108 0.892 42 H 0.070 0.930 43 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.846 8.157 4.552 27.483 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 -0.237 4.237 2 C -0.037 4.037 3 N 0.000 5.000 4 H 0.274 0.726 5 H 0.252 0.748 6 C -0.073 4.073 7 C -0.084 4.084 8 C -0.057 4.057 9 C -0.062 4.062 10 C -0.112 4.112 11 C 0.297 3.703 12 O -0.584 6.584 13 O -0.576 6.576 14 C -0.117 4.117 15 C -0.144 4.144 16 C 0.306 3.694 17 O -0.647 6.647 18 O -0.632 6.632 19 C -0.164 4.164 20 C -0.035 4.035 21 O -0.316 6.316 22 C -0.023 4.023 23 C -0.159 4.159 24 H 0.122 0.878 25 H 0.112 0.888 26 H 0.145 0.855 27 H 0.157 0.843 28 H 0.171 0.829 29 H 0.235 0.765 30 H 0.257 0.743 31 H 0.238 0.762 32 H 0.187 0.813 33 H 0.168 0.832 34 H 0.169 0.831 35 H 0.185 0.815 36 H 0.140 0.860 37 H 0.109 0.891 38 H 0.042 0.958 39 H 0.126 0.874 40 H 0.019 0.981 41 H 0.126 0.874 42 H 0.088 0.912 43 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges -27.137 7.616 4.098 28.482 hybrid contribution 4.663 0.516 0.676 4.740 sum -22.474 8.132 4.774 24.372 Atomic orbital electron populations 1.22682 0.86063 1.07630 1.07326 1.23025 1.00848 0.78829 1.00967 1.44536 1.20890 1.16212 1.18363 0.72588 0.74790 1.23027 1.10358 0.87635 0.86329 1.19778 0.88294 0.97852 1.02510 1.22638 1.02318 0.89791 0.90941 1.22130 0.88036 1.00684 0.95375 1.22442 0.91360 1.01918 0.95500 1.28701 0.45366 0.94161 1.02107 1.93365 1.35989 1.40510 1.88528 1.93371 1.34436 1.42300 1.87494 1.21979 0.96154 0.94202 0.99365 1.22044 0.98365 0.97833 0.96122 1.19099 0.88931 0.79575 0.81839 1.90770 1.65919 1.57027 1.50938 1.90745 1.78250 1.50672 1.43558 1.22188 1.02054 0.99985 0.92187 1.22793 0.99442 0.81266 0.99983 1.87850 1.70489 1.24951 1.48318 1.22571 0.94882 0.98067 0.86789 1.21995 1.03511 0.93012 0.97383 0.87753 0.88789 0.85462 0.84338 0.82926 0.76474 0.74333 0.76186 0.81340 0.83216 0.83102 0.81539 0.86006 0.89095 0.95843 0.87449 0.98075 0.87427 0.91157 0.86393 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.18 5.59 8.23 71.98 0.59 6.18 16 2 C 0.07 -1.40 1.83 44.91 0.08 -1.31 16 3 N -0.51 14.33 1.50 -495.56 -0.74 13.58 16 4 H 0.44 -15.48 7.23 -89.69 -0.65 -16.13 16 5 H 0.42 -7.49 7.16 -89.69 -0.64 -8.13 16 6 C 0.05 -1.70 5.23 85.56 0.45 -1.25 16 7 C -0.08 2.48 5.35 -19.89 -0.11 2.37 16 8 C -0.04 1.41 9.70 22.33 0.22 1.62 16 9 C -0.05 1.28 10.03 22.24 0.22 1.50 16 10 C -0.09 1.30 9.75 22.48 0.22 1.52 16 11 C 0.30 -1.25 9.80 22.83 0.22 -1.03 16 12 O -0.75 -16.50 17.25 -127.47 -2.20 -18.70 16 13 O -0.74 -15.27 17.25 -127.47 -2.20 -17.47 16 14 C -0.10 1.41 9.40 22.48 0.21 1.62 16 15 C -0.14 0.41 0.32 -52.81 -0.02 0.39 16 16 C 0.47 8.10 3.72 71.24 0.26 8.37 16 17 O -0.73 -21.15 17.52 19.06 0.33 -20.81 16 18 O -0.71 -18.43 15.15 19.02 0.29 -18.14 16 19 C -0.13 0.84 3.82 30.69 0.12 0.95 16 20 C 0.04 0.28 6.56 72.02 0.47 0.76 16 21 O -0.40 -4.06 10.77 -148.98 -1.60 -5.66 16 22 C 0.05 0.54 6.62 72.01 0.48 1.02 16 23 C -0.12 -0.05 4.64 30.69 0.14 0.09 16 24 H 0.10 -3.53 6.27 -2.39 -0.01 -3.55 16 25 H 0.09 -2.46 6.55 -2.39 -0.02 -2.48 16 26 H 0.13 -5.11 6.43 -2.38 -0.02 -5.12 16 27 H 0.14 -2.73 8.07 -2.39 -0.02 -2.75 16 28 H 0.15 -5.42 8.05 -2.39 -0.02 -5.44 16 29 H 0.22 -10.55 6.25 -2.39 -0.01 -10.57 16 30 H 0.24 -11.41 8.06 -2.91 -0.02 -11.44 16 31 H 0.22 -7.71 8.06 -2.91 -0.02 -7.73 16 32 H 0.17 -1.66 7.77 -2.91 -0.02 -1.68 16 33 H 0.33 6.51 8.90 -74.06 -0.66 5.85 16 34 H 0.33 6.04 8.90 -74.06 -0.66 5.38 16 35 H 0.17 -1.60 7.77 -2.91 -0.02 -1.63 16 36 H 0.12 -1.96 6.16 -2.38 -0.01 -1.97 16 37 H 0.09 -1.02 6.86 -2.39 -0.02 -1.03 16 38 H 0.02 0.43 6.17 -2.39 -0.01 0.41 16 39 H 0.11 0.21 8.14 -2.38 -0.02 0.19 16 40 H 0.00 0.02 7.38 -2.39 -0.02 0.00 16 41 H 0.11 0.65 8.14 -2.39 -0.02 0.63 16 42 H 0.07 0.28 7.88 -2.39 -0.02 0.26 16 43 H 0.12 -1.03 6.49 -2.39 -0.02 -1.05 16 Total: 0.00 -106.89 337.15 -5.49 -112.38 By element: Atomic # 1 Polarization: -65.05 SS G_CDS: -2.94 Total: -67.98 kcal Atomic # 6 Polarization: 19.23 SS G_CDS: 3.57 Total: 22.80 kcal Atomic # 7 Polarization: 14.33 SS G_CDS: -0.74 Total: 13.58 kcal Atomic # 8 Polarization: -75.41 SS G_CDS: -5.38 Total: -80.79 kcal Total: -106.89 -5.49 -112.38 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. REAL300018418463.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 122.538 kcal (2) G-P(sol) polarization free energy of solvation -106.890 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 15.648 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.494 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.384 kcal (6) G-S(sol) free energy of system = (1) + (5) 10.154 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds