Wall clock time and date at job start Mon Jan 13 2020 19:34:57 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 * 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 1.52996 * 1 3 3 C 1.53001 * 109.18050 * 2 1 4 4 C 1.52592 * 109.32422 * 119.56097 * 2 1 3 5 5 C 1.50456 * 111.17613 * 176.13592 * 4 2 1 6 6 C 1.38095 * 120.26231 * 157.01429 * 5 4 2 7 7 C 1.38261 * 120.15118 * 180.02562 * 6 5 4 8 8 C 1.38954 * 120.48473 * 359.41411 * 7 6 5 9 9 N 1.39956 * 120.08993 * 180.31909 * 8 7 6 10 10 C 1.34780 * 120.00144 * 145.20148 * 9 8 7 11 11 O 1.21285 * 120.00033 * 4.63377 * 10 9 8 12 12 C 1.50694 * 119.99984 * 184.63505 * 10 9 8 13 13 C 1.52998 * 109.47050 * 179.97438 * 12 10 9 14 14 C 1.53008 * 109.46883 * 180.02562 * 13 12 10 15 15 C 1.50700 * 109.46858 * 180.02562 * 14 13 12 16 16 N 1.32099 * 126.53745 * 269.68777 * 15 14 13 17 17 N 1.28941 * 107.64536 * 179.87495 * 16 15 14 18 18 N 1.28777 * 108.89104 * 0.39240 * 17 16 15 19 19 N 1.28941 * 108.89784 * 359.75408 * 18 17 16 20 20 C 1.38869 * 119.82053 * 0.58099 * 8 7 6 21 21 C 1.38720 * 119.43722 * 359.79789 * 20 8 7 22 Xx 1.57617 * 121.00537 * 179.70243 * 21 20 8 23 22 O 1.41999 * 122.03447 * 351.49169 * 22 21 20 24 23 O 1.43321 * 109.32483 * 240.44052 * 2 1 3 25 24 H 1.09002 * 109.47118 * 300.44258 * 1 2 3 26 25 H 1.08998 * 109.47235 * 60.43510 * 1 2 3 27 26 H 1.08998 * 109.47534 * 180.43887 * 1 2 3 28 27 H 1.09000 * 109.46896 * 179.55602 * 3 2 1 29 28 H 1.08990 * 109.47372 * 299.56016 * 3 2 1 30 29 H 1.09001 * 109.47070 * 59.56463 * 3 2 1 31 30 H 1.08995 * 109.13589 * 55.69953 * 4 2 1 32 31 H 1.08998 * 109.09023 * 296.53892 * 4 2 1 33 32 H 1.08006 * 119.92333 * 359.73492 * 6 5 4 34 33 H 1.07995 * 119.75306 * 179.67078 * 7 6 5 35 34 H 0.96999 * 119.99551 * 325.20052 * 9 8 7 36 35 H 1.09001 * 109.47316 * 300.00453 * 12 10 9 37 36 H 1.09005 * 109.47120 * 59.99572 * 12 10 9 38 37 H 1.08988 * 109.47668 * 300.00254 * 13 12 10 39 38 H 1.09003 * 109.46847 * 60.00733 * 13 12 10 40 39 H 1.09000 * 109.47143 * 300.00066 * 14 13 12 41 40 H 1.08993 * 109.47213 * 60.00395 * 14 13 12 42 41 H 1.08000 * 120.27523 * 179.76826 * 20 8 7 43 42 H 0.96705 * 114.00071 * 179.97438 * 23 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 2.0326 1.4451 0.0000 4 6 2.0349 -0.7104 1.2525 5 6 3.5357 -0.8171 1.2491 6 6 4.2248 -0.9752 2.4353 7 6 5.6040 -1.0725 2.4295 8 6 6.3091 -1.0248 1.2331 9 7 7.7046 -1.1308 1.2363 10 6 8.3347 -1.7635 0.2268 11 8 7.7011 -2.1672 -0.7254 12 6 9.8265 -1.9695 0.2811 13 6 10.2856 -2.7079 -0.9778 14 6 11.8002 -2.9176 -0.9223 15 6 12.2524 -3.6444 -2.1626 16 7 12.3472 -4.9529 -2.3169 17 7 12.7663 -5.1758 -3.5157 18 7 12.9439 -4.0481 -4.1117 19 7 12.6351 -3.0941 -3.3011 20 6 5.6256 -0.8661 0.0346 21 6 4.2425 -0.7612 0.0473 22 8 4.0719 -0.3263 -2.5328 23 8 2.0042 -0.6672 -1.1764 24 1 -0.3633 0.5207 0.8860 25 1 -0.3633 0.5070 -0.8938 26 1 -0.3634 -1.0276 0.0079 27 1 3.1226 1.4506 0.0080 28 1 1.6732 1.9548 -0.8938 29 1 1.6603 1.9593 0.8861 30 1 1.6056 -1.7114 1.2932 31 1 1.7186 -0.1499 2.1322 32 1 3.6856 -1.0182 3.3701 33 1 6.1369 -1.1907 3.3614 34 1 8.2183 -0.7488 1.9651 35 1 10.3251 -1.0019 0.3374 36 1 10.0799 -2.5604 1.1613 37 1 9.7870 -3.6755 -1.0337 38 1 10.0322 -2.1172 -1.8582 39 1 12.2991 -1.9501 -0.8663 40 1 12.0532 -3.5084 -0.0420 41 1 6.1665 -0.8243 -0.8992 42 1 3.4628 -0.2302 -3.2778 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=WATER REAL300019841814.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:34:57 Heat of formation + Delta-G solvation = 96.894108 kcal Electronic energy + Delta-G solvation = -27408.852577 eV Core-core repulsion = 23237.617538 eV Total energy + Delta-G solvation = -4171.235039 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 7.42 seconds Orbital eigenvalues (eV) -43.38239 -42.05901 -40.45658 -38.40516 -36.25072 -35.96664 -33.05405 -32.91454 -32.48807 -32.12557 -32.07454 -31.38526 -28.81530 -28.36432 -27.20372 -24.50943 -23.92027 -22.99734 -22.63489 -21.54099 -21.40780 -20.37105 -18.75816 -18.16425 -17.37158 -17.07495 -16.56348 -16.43924 -16.29262 -16.09190 -15.52587 -15.43825 -15.27581 -15.11183 -14.98802 -14.63116 -14.49653 -14.13764 -13.60648 -13.45414 -13.38014 -13.26600 -13.15289 -12.93281 -12.83868 -12.63917 -12.51473 -12.44811 -12.34302 -11.75774 -11.61647 -11.29581 -11.14071 -10.87303 -10.75407 -10.71142 -10.69416 -10.60550 -9.93779 -9.78735 -9.55846 -6.59667 -2.72907 -0.53763 -0.35497 1.32725 1.66895 2.09394 2.10625 2.18598 2.92479 3.14575 3.33051 3.58332 3.62577 3.70329 3.71147 3.84886 3.96481 3.99733 4.01913 4.18573 4.20399 4.36014 4.46725 4.54973 4.57480 4.60196 4.62970 4.66011 4.68933 4.76191 4.77404 4.81713 4.87753 4.93247 4.95665 5.01582 5.16103 5.22411 5.32832 5.38624 5.47455 5.59908 5.63765 5.98022 6.20080 6.26562 6.67170 6.95696 8.98790 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.021386 B = 0.002487 C = 0.002311 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1308.934716 B =11254.410327 C =12115.308393 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.115 4.115 2 C 0.064 3.936 3 C -0.152 4.152 4 C -0.094 4.094 5 C -0.090 4.090 6 C -0.025 4.025 7 C -0.096 4.096 8 C 0.186 3.814 9 N -0.646 5.646 10 C 0.507 3.493 11 O -0.568 6.568 12 C -0.116 4.116 13 C -0.090 4.090 14 C 0.003 3.997 15 C 0.061 3.939 16 N -0.410 5.410 17 N -0.224 5.224 18 N -0.225 5.225 19 N -0.414 5.414 20 C -0.160 4.160 21 C 0.261 3.739 22 O -0.815 6.815 23 O -0.444 6.444 24 H 0.121 0.879 25 H 0.051 0.949 26 H 0.068 0.932 27 H 0.036 0.964 28 H 0.040 0.960 29 H 0.112 0.888 30 H 0.106 0.894 31 H 0.157 0.843 32 H 0.240 0.760 33 H 0.221 0.779 34 H 0.449 0.551 35 H 0.141 0.859 36 H 0.150 0.850 37 H 0.037 0.963 38 H 0.030 0.970 39 H 0.097 0.903 40 H 0.102 0.898 41 H 0.135 0.865 42 H 0.308 0.692 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -24.782 15.476 35.412 45.909 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 -0.171 4.171 2 C 0.015 3.985 3 C -0.209 4.209 4 C -0.130 4.130 5 C -0.091 4.091 6 C -0.042 4.042 7 C -0.115 4.115 8 C 0.090 3.910 9 N -0.296 5.296 10 C 0.297 3.703 11 O -0.445 6.445 12 C -0.155 4.155 13 C -0.130 4.130 14 C -0.037 4.037 15 C -0.222 4.222 16 N -0.274 5.274 17 N -0.216 5.216 18 N -0.217 5.217 19 N -0.277 5.277 20 C -0.181 4.181 21 C 0.252 3.748 22 O -0.641 6.641 23 O -0.389 6.389 24 H 0.140 0.860 25 H 0.070 0.930 26 H 0.087 0.913 27 H 0.055 0.945 28 H 0.059 0.941 29 H 0.130 0.870 30 H 0.124 0.876 31 H 0.175 0.825 32 H 0.256 0.744 33 H 0.238 0.762 34 H 0.293 0.707 35 H 0.159 0.841 36 H 0.167 0.833 37 H 0.056 0.944 38 H 0.049 0.951 39 H 0.115 0.885 40 H 0.120 0.880 41 H 0.152 0.848 42 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges -24.196 14.436 34.186 44.300 hybrid contribution -0.432 0.414 -2.629 2.696 sum -24.629 14.850 31.557 42.696 Atomic orbital electron populations 1.22335 0.86579 1.03805 1.04418 1.22279 0.94179 0.93158 0.88853 1.22527 1.00051 0.94870 1.03464 1.21571 0.86677 1.04544 1.00187 1.21019 1.00283 1.02328 0.85513 1.21761 0.92924 0.95272 0.94243 1.22078 0.94510 0.97351 0.97581 1.17618 0.84847 0.99091 0.89456 1.43418 1.03340 1.55982 1.26866 1.21788 0.92117 0.75429 0.80942 1.90856 1.68865 1.50211 1.34538 1.21685 0.87965 1.05607 1.00281 1.21121 0.94393 0.99645 0.97832 1.19699 0.94745 0.99311 0.89966 1.26538 1.07000 0.89931 0.98780 1.74529 1.22369 1.17459 1.13051 1.77856 1.19967 1.22321 1.01421 1.77864 1.22701 0.94266 1.26848 1.74550 1.21308 1.29255 1.02636 1.21476 0.91141 1.04010 1.01424 1.29308 0.83341 1.08725 0.53464 1.93538 1.38648 1.98514 1.33447 1.95172 1.28680 1.74882 1.40195 0.86030 0.92958 0.91263 0.94473 0.94116 0.86964 0.87578 0.82522 0.74405 0.76222 0.70709 0.84071 0.83265 0.94393 0.95094 0.88481 0.88009 0.84805 0.86054 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 97. 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 -0.11 -1.36 8.81 71.98 0.63 -0.73 16 2 C 0.06 1.20 1.09 -10.93 -0.01 1.18 16 3 C -0.15 -2.70 8.56 71.98 0.62 -2.08 16 4 C -0.09 -0.74 4.67 29.64 0.14 -0.61 16 5 C -0.09 -1.02 5.24 -19.66 -0.10 -1.12 16 6 C -0.02 0.03 9.72 22.24 0.22 0.24 16 7 C -0.10 -0.02 9.94 22.45 0.22 0.21 16 8 C 0.19 2.46 6.30 38.17 0.24 2.70 16 9 N -0.65 -6.87 5.34 -303.42 -1.62 -8.49 16 10 C 0.51 11.46 7.68 87.65 0.67 12.13 16 11 O -0.57 -21.49 13.42 -3.04 -0.04 -21.53 16 12 C -0.12 -2.08 5.70 29.85 0.17 -1.91 16 13 C -0.09 -3.16 4.49 30.60 0.14 -3.03 16 14 C 0.00 0.12 5.84 29.85 0.17 0.29 16 15 C 0.06 3.45 7.62 138.58 1.06 4.50 16 16 N -0.41 -25.81 12.43 -51.29 -0.64 -26.45 16 17 N -0.22 -15.15 13.47 37.02 0.50 -14.65 16 18 N -0.22 -15.30 13.47 37.02 0.50 -14.80 16 19 N -0.41 -26.32 12.43 -51.29 -0.64 -26.96 16 20 C -0.16 -4.36 8.51 22.54 0.19 -4.17 16 21 C 0.26 6.98 8.11 22.70 0.18 7.17 16 22 O -0.82 -44.22 17.84 -127.95 -2.28 -46.50 16 23 O -0.44 -16.05 13.61 -127.95 -1.74 -17.79 16 24 H 0.12 0.30 8.14 -2.39 -0.02 0.29 16 25 H 0.05 0.81 8.14 -2.39 -0.02 0.79 16 26 H 0.07 0.81 8.14 -2.39 -0.02 0.79 16 27 H 0.04 0.83 6.39 -2.39 -0.02 0.81 16 28 H 0.04 0.91 8.14 -2.39 -0.02 0.89 16 29 H 0.11 0.80 8.14 -2.39 -0.02 0.79 16 30 H 0.11 0.74 8.14 -2.39 -0.02 0.72 16 31 H 0.16 -0.59 8.12 -2.39 -0.02 -0.61 16 32 H 0.24 -3.20 8.06 -2.91 -0.02 -3.22 16 33 H 0.22 -2.40 8.06 -2.91 -0.02 -2.42 16 34 H 0.45 -0.51 8.82 -92.71 -0.82 -1.33 16 35 H 0.14 1.51 8.14 -2.39 -0.02 1.49 16 36 H 0.15 1.37 8.14 -2.38 -0.02 1.35 16 37 H 0.04 1.56 8.10 -2.39 -0.02 1.54 16 38 H 0.03 1.31 8.10 -2.39 -0.02 1.29 16 39 H 0.10 3.12 8.14 -2.39 -0.02 3.10 16 40 H 0.10 3.18 8.14 -2.39 -0.02 3.16 16 41 H 0.13 5.34 6.19 -2.91 -0.02 5.32 16 42 H 0.31 15.89 9.26 -74.05 -0.69 15.20 16 Total: -1.00 -129.19 356.83 -3.26 -132.45 By element: Atomic # 1 Polarization: 31.78 SS G_CDS: -1.84 Total: 29.95 kcal Atomic # 6 Polarization: 10.24 SS G_CDS: 4.54 Total: 14.78 kcal Atomic # 7 Polarization: -89.46 SS G_CDS: -1.90 Total: -91.35 kcal Atomic # 8 Polarization: -81.76 SS G_CDS: -4.07 Total: -85.83 kcal Total: -129.19 -3.26 -132.45 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. REAL300019841814.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 229.343 kcal (2) G-P(sol) polarization free energy of solvation -129.189 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.154 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.260 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.449 kcal (6) G-S(sol) free energy of system = (1) + (5) 96.894 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.42 seconds