Wall clock time and date at job start Wed Jan 15 2020 12:36:00 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 O 2 2 C 1.21518 * 1 3 3 N 1.34777 * 120.00177 * 2 1 4 4 C 1.46499 * 119.99964 * 359.97438 * 3 2 1 5 5 H 1.09001 * 112.84683 * 23.80888 * 4 3 2 6 6 C 1.53776 * 113.61508 * 155.00255 * 4 3 2 7 7 C 1.53782 * 87.08068 * 89.11505 * 6 4 3 8 8 H 1.08997 * 113.61995 * 270.80500 * 7 6 4 9 9 N 1.46506 * 113.61465 * 139.97902 * 7 6 4 10 10 C 1.34773 * 119.99968 * 156.52949 * 9 7 6 11 11 O 1.21588 * 120.00151 * 359.73123 * 10 9 7 12 12 C 1.47516 * 119.99824 * 180.02562 * 10 9 7 13 13 N 1.31174 * 122.57981 * 359.75274 * 12 10 9 14 14 S 1.56194 * 108.93839 * 179.97438 * 13 12 10 15 15 N 1.69347 * 97.39658 * 359.97438 * 14 13 12 16 16 C 1.30922 * 106.29868 * 359.75128 * 15 14 13 17 17 O 1.35792 * 123.74058 * 180.20269 * 16 15 14 18 18 C 1.53787 * 87.17091 * 25.39449 * 7 6 4 19 19 C 1.48097 * 119.99971 * 179.97438 * 2 1 3 20 20 C 1.39546 * 119.96871 * 180.02562 * 19 2 1 21 21 C 1.37950 * 119.91601 * 179.97438 * 20 19 2 22 22 C 1.39095 * 119.90340 * 359.97438 * 21 20 19 23 23 C 1.39434 * 120.34407 * 0.02562 * 22 21 20 24 24 C 1.37900 * 119.80339 * 359.72183 * 23 22 21 25 25 C 1.50550 * 107.92237 * 180.02562 * 23 22 21 26 26 O 1.42643 * 109.35011 * 0.02562 * 25 23 22 27 Xx 1.42087 * 108.79103 * 359.97438 * 26 25 23 28 27 O 1.42000 * 126.47535 * 180.02562 * 27 26 25 29 28 H 0.97001 * 120.00087 * 180.02562 * 3 2 1 30 29 H 1.09004 * 113.61653 * 334.57368 * 6 4 3 31 30 H 1.08994 * 113.61752 * 203.66826 * 6 4 3 32 31 H 0.96998 * 119.99507 * 336.53804 * 9 7 6 33 32 H 1.08994 * 113.61691 * 89.15748 * 18 7 6 34 33 H 1.09006 * 113.60850 * 220.06037 * 18 7 6 35 34 H 1.08006 * 120.04705 * 359.97438 * 20 19 2 36 35 H 1.07996 * 120.04406 * 179.97438 * 21 20 19 37 36 H 1.08003 * 120.01577 * 180.29679 * 24 23 22 38 37 H 1.09003 * 109.49844 * 119.98494 * 25 23 22 39 38 H 1.08997 * 109.50407 * 240.01277 * 25 23 22 40 39 H 0.96695 * 113.99990 * 359.97438 * 28 27 26 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 1.2152 0.0000 0.0000 3 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4359 -0.0006 5 1 0.1490 2.3430 0.4046 6 6 1.9543 3.6080 0.5949 7 6 2.4946 3.8579 -0.8231 8 1 3.4061 3.3038 -1.0471 9 7 2.5913 5.2774 -1.1725 10 6 3.4489 5.6783 -2.1317 11 8 4.1459 4.8626 -2.7037 12 6 3.5466 7.1077 -2.4832 13 7 2.8201 8.0301 -1.8984 14 16 3.1789 9.4216 -2.5106 15 7 4.3452 8.8807 -3.6128 16 6 4.4234 7.5831 -3.4578 17 8 5.2618 6.7875 -4.1706 18 6 1.2173 3.1803 -1.3468 19 6 1.9557 -1.2826 0.0006 20 6 3.3511 -1.2818 0.0011 21 6 4.0398 -2.4771 0.0022 22 6 3.3412 -3.6799 0.0033 23 6 1.9468 -3.6846 0.0027 24 6 1.2574 -2.4904 0.0069 25 6 1.4884 -5.1186 0.0048 26 8 2.6264 -5.9786 0.0072 27 8 5.1420 -5.6529 0.0074 28 1 2.8591 1.1672 -0.0004 29 1 2.7206 3.2984 1.3057 30 1 1.3275 4.4159 0.9720 31 1 2.0381 5.9286 -0.7134 32 1 0.3885 3.8711 -1.5015 33 1 1.3893 2.5258 -2.2014 34 1 3.8914 -0.3466 0.0007 35 1 5.1197 -2.4790 0.0022 36 1 0.1773 -2.4900 0.0114 37 1 0.8881 -5.3074 0.8948 38 1 0.8888 -5.3103 -0.8850 39 1 5.2196 -6.6168 0.0094 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300031888265.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:36:00 Heat of formation + Delta-G solvation = 35.863185 kcal Electronic energy + Delta-G solvation = -30006.343822 eV Core-core repulsion = 25276.072874 eV Total energy + Delta-G solvation = -4730.270948 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 3.43 seconds Orbital eigenvalues (eV) -42.02206 -41.39217 -40.59836 -39.60821 -38.66612 -36.78287 -35.46460 -34.73181 -33.60297 -32.89921 -32.26747 -31.97393 -31.68430 -27.75908 -27.08185 -26.71770 -25.84263 -24.46498 -23.46441 -22.35941 -21.70487 -20.97917 -20.51529 -19.56048 -19.14247 -18.31382 -17.68127 -17.32173 -16.68254 -16.57987 -16.41533 -16.39931 -16.29076 -15.95258 -15.63846 -15.40037 -15.30392 -15.04494 -14.95299 -14.89250 -14.40870 -14.37045 -14.09145 -13.55873 -13.49270 -13.42455 -13.08464 -12.91183 -12.57429 -12.34798 -11.90018 -11.68901 -11.55498 -11.32191 -11.28453 -10.95178 -10.94490 -10.78566 -10.56261 -10.23816 -10.05153 -9.95812 -9.86262 -9.40533 -8.55796 -6.72784 -2.96539 -1.11003 -0.53463 -0.40494 0.78410 1.20660 1.33176 1.58950 1.73282 2.15141 2.25907 2.51271 2.62216 2.69316 3.11217 3.15106 3.39129 3.41957 3.56467 3.76199 3.89061 3.92846 4.04294 4.09754 4.10995 4.15731 4.16889 4.33107 4.36896 4.56690 4.59955 4.66344 4.77725 4.79263 4.83641 4.88465 4.91347 5.02412 5.05236 5.38210 5.62850 6.22222 6.30328 6.62489 6.95050 7.11168 7.17985 7.29333 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.019552 B = 0.001752 C = 0.001646 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1431.724344 B =15974.260676 C =17011.169692 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.547 6.547 2 C 0.573 3.427 3 N -0.696 5.696 4 C 0.137 3.863 5 H 0.122 0.878 6 C -0.128 4.128 7 C 0.103 3.897 8 H 0.101 0.899 9 N -0.691 5.691 10 C 0.602 3.398 11 O -0.554 6.554 12 C -0.085 4.085 13 N -0.468 5.468 14 S 0.510 5.490 15 N -0.645 5.645 16 C 0.354 3.646 17 O -0.732 6.732 18 C -0.165 4.165 19 C -0.119 4.119 20 C -0.004 4.004 21 C -0.123 4.123 22 C 0.300 3.700 23 C -0.116 4.116 24 C 0.025 3.975 25 C 0.080 3.920 26 O -0.405 6.405 27 O -1.001 7.001 28 H 0.415 0.585 29 H 0.103 0.897 30 H 0.121 0.879 31 H 0.416 0.584 32 H 0.101 0.899 33 H 0.063 0.937 34 H 0.203 0.797 35 H 0.180 0.820 36 H 0.216 0.784 37 H 0.241 0.759 38 H 0.235 0.765 39 H 0.279 0.721 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -21.133 -11.624 17.165 29.603 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 -0.425 6.425 2 C 0.359 3.641 3 N -0.348 5.348 4 C 0.031 3.969 5 H 0.140 0.860 6 C -0.166 4.166 7 C -0.002 4.002 8 H 0.119 0.881 9 N -0.344 5.344 10 C 0.384 3.616 11 O -0.431 6.431 12 C -0.274 4.274 13 N -0.318 5.318 14 S 0.549 5.451 15 N -0.519 5.519 16 C 0.138 3.862 17 O -0.645 6.645 18 C -0.205 4.205 19 C -0.122 4.122 20 C -0.022 4.022 21 C -0.140 4.140 22 C 0.288 3.712 23 C -0.117 4.117 24 C 0.007 3.993 25 C -0.002 4.002 26 O -0.347 6.347 27 O -0.817 6.817 28 H 0.254 0.746 29 H 0.122 0.878 30 H 0.140 0.860 31 H 0.253 0.747 32 H 0.119 0.881 33 H 0.081 0.919 34 H 0.220 0.780 35 H 0.197 0.803 36 H 0.233 0.767 37 H 0.254 0.746 38 H 0.248 0.752 39 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges -21.514 -10.137 16.812 29.125 hybrid contribution 2.213 -2.517 -0.716 3.427 sum -19.301 -12.654 16.096 28.138 Atomic orbital electron populations 1.90845 1.13972 1.87425 1.50249 1.17857 0.86729 0.83319 0.76172 1.45593 1.11142 1.04669 1.73361 1.21652 0.97685 0.81720 0.95809 0.85992 1.23699 1.00443 0.97886 0.94601 1.22967 0.99042 0.80447 0.97707 0.88133 1.45624 1.41077 1.09971 1.37733 1.16971 0.80012 0.84524 0.80062 1.90763 1.45105 1.53502 1.53695 1.22661 1.03788 0.96610 1.04373 1.71951 1.25300 1.06908 1.27603 1.81007 1.28769 1.11889 1.23412 1.77083 1.28772 1.14728 1.31271 1.21206 0.89088 0.87386 0.88560 1.93848 1.50043 1.60812 1.59778 1.24034 0.98430 0.99613 0.98419 1.20322 0.93660 0.94585 1.03627 1.21811 0.92281 0.95565 0.92554 1.21885 1.05857 0.85975 1.00331 1.29810 0.82263 0.53310 1.05801 1.22341 0.85953 1.00499 1.02905 1.21195 1.02974 0.84564 0.90586 1.23010 0.93696 0.83086 1.00406 1.95380 1.45579 1.65061 1.28635 1.93422 1.71277 1.17146 1.99865 0.74640 0.87841 0.86036 0.74661 0.88074 0.91861 0.77998 0.80324 0.76737 0.74621 0.75168 0.89321 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.55 -7.31 15.93 -3.77 -0.06 -7.37 16 2 C 0.57 4.06 7.78 86.86 0.68 4.74 16 3 N -0.70 -4.14 5.21 -442.40 -2.31 -6.44 16 4 C 0.14 1.24 4.33 45.58 0.20 1.44 16 5 H 0.12 1.09 7.46 -2.39 -0.02 1.07 16 6 C -0.13 -1.12 7.58 31.12 0.24 -0.88 16 7 C 0.10 2.01 4.09 45.52 0.19 2.19 16 8 H 0.10 2.25 7.50 -2.39 -0.02 2.23 16 9 N -0.69 -19.87 5.36 -443.21 -2.37 -22.25 16 10 C 0.60 26.99 7.81 86.69 0.68 27.66 16 11 O -0.55 -29.77 15.34 13.49 0.21 -29.56 16 12 C -0.09 -4.27 6.69 41.98 0.28 -3.99 16 13 N -0.47 -19.01 10.83 -77.89 -0.84 -19.86 16 14 S 0.51 20.18 24.20 -56.49 -1.37 18.81 16 15 N -0.65 -36.04 12.18 -177.21 -2.16 -38.20 16 16 C 0.35 21.94 8.19 85.12 0.70 22.64 16 17 O -0.73 -54.58 17.64 -73.73 -1.30 -55.88 16 18 C -0.16 -2.65 7.69 31.18 0.24 -2.41 16 19 C -0.12 -0.30 5.88 -20.04 -0.12 -0.41 16 20 C 0.00 -0.01 9.53 22.52 0.21 0.21 16 21 C -0.12 -1.13 10.08 22.41 0.23 -0.90 16 22 C 0.30 4.62 10.27 22.76 0.23 4.85 16 23 C -0.12 -0.45 6.30 -19.70 -0.12 -0.58 16 24 C 0.02 -0.01 9.58 22.50 0.22 0.20 16 25 C 0.08 0.22 7.74 71.19 0.55 0.77 16 26 O -0.40 -9.93 15.05 -128.57 -1.94 -11.87 16 27 O -1.00 -52.32 18.54 -128.57 -2.38 -54.70 16 28 H 0.42 0.65 6.72 -92.71 -0.62 0.03 16 29 H 0.10 0.56 8.14 -2.38 -0.02 0.54 16 30 H 0.12 0.77 8.11 -2.39 -0.02 0.75 16 31 H 0.42 9.99 8.20 -92.71 -0.76 9.23 16 32 H 0.10 1.60 8.14 -2.39 -0.02 1.58 16 33 H 0.06 1.22 8.14 -2.38 -0.02 1.20 16 34 H 0.20 -0.89 6.39 -2.91 -0.02 -0.91 16 35 H 0.18 1.90 8.06 -2.91 -0.02 1.88 16 36 H 0.22 -1.23 7.64 -2.91 -0.02 -1.25 16 37 H 0.24 -1.69 8.14 -2.39 -0.02 -1.71 16 38 H 0.24 -1.45 8.14 -2.39 -0.02 -1.47 16 39 H 0.28 14.35 9.30 -74.06 -0.69 13.66 16 Total: -1.00 -132.52 363.89 -12.42 -144.94 By element: Atomic # 1 Polarization: 29.13 SS G_CDS: -2.29 Total: 26.84 kcal Atomic # 6 Polarization: 51.14 SS G_CDS: 4.39 Total: 55.53 kcal Atomic # 7 Polarization: -79.06 SS G_CDS: -7.68 Total: -86.74 kcal Atomic # 8 Polarization: -153.91 SS G_CDS: -5.47 Total: -159.38 kcal Atomic # 16 Polarization: 20.18 SS G_CDS: -1.37 Total: 18.81 kcal Total: -132.52 -12.42 -144.94 kcal The number of atoms in the molecule is 39 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. REAL300031888265.mol2 40 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 180.802 kcal (2) G-P(sol) polarization free energy of solvation -132.518 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 48.284 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.421 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -144.939 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.863 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.43 seconds