Wall clock time and date at job start Tue Jan 14 2020 11:54:04 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 1.21283 * 1 3 3 C 1.50706 * 119.99503 * 2 1 4 4 S 1.80996 * 109.47276 * 0.02562 * 3 2 1 5 5 C 1.76205 * 100.00050 * 180.02562 * 4 3 2 6 6 N 1.30181 * 125.67336 * 359.68611 * 5 4 3 7 7 N 1.40173 * 108.03062 * 179.91782 * 6 5 4 8 8 C 1.34905 * 107.40944 * 0.34906 * 7 6 5 9 9 O 1.21829 * 126.21359 * 179.77063 * 8 7 6 10 10 N 1.34787 * 107.57610 * 359.79878 * 8 7 6 11 11 N 1.34769 * 120.00179 * 179.97438 * 2 1 3 12 12 C 1.46496 * 120.00209 * 0.02562 * 11 2 1 13 13 C 1.52998 * 109.47238 * 179.97438 * 12 11 2 14 14 N 1.46506 * 109.47237 * 179.97438 * 13 12 11 15 15 C 1.34773 * 119.99969 * 179.72043 * 14 13 12 16 16 O 1.21281 * 120.00220 * 0.02562 * 15 14 13 17 17 C 1.50706 * 120.00080 * 180.02562 * 15 14 13 18 18 C 1.52992 * 109.47274 * 180.02562 * 17 15 14 19 19 O 1.42666 * 109.49913 * 294.22425 * 18 17 15 20 Xx 1.42027 * 108.83782 * 240.00072 * 19 18 17 21 20 O 1.42005 * 126.48483 * 179.97438 * 20 19 18 22 21 C 1.57022 * 107.03533 * 0.03588 * 20 19 18 23 22 C 1.39042 * 132.97909 * 179.97438 * 22 20 19 24 23 C 1.38108 * 119.71220 * 180.02562 * 23 22 20 25 24 C 1.38352 * 120.05553 * 359.97240 * 24 23 22 26 25 C 1.38404 * 120.38139 * 0.02622 * 25 24 23 27 26 C 1.37935 * 120.07696 * 359.97438 * 26 25 24 28 27 H 1.09001 * 109.46564 * 120.00303 * 3 2 1 29 28 H 1.08998 * 109.47012 * 239.99357 * 3 2 1 30 29 H 0.97002 * 126.29830 * 180.14960 * 7 6 5 31 30 H 0.97005 * 119.99982 * 180.02562 * 11 2 1 32 31 H 1.09000 * 109.47435 * 59.99790 * 12 11 2 33 32 H 1.09002 * 109.46784 * 299.99425 * 12 11 2 34 33 H 1.09001 * 109.47671 * 59.99927 * 13 12 11 35 34 H 1.08998 * 109.47454 * 299.99925 * 13 12 11 36 35 H 0.97005 * 119.99811 * 0.02562 * 14 13 12 37 36 H 1.09004 * 109.46762 * 300.00389 * 17 15 14 38 37 H 1.08998 * 109.46924 * 59.99727 * 17 15 14 39 38 H 1.08998 * 109.50404 * 54.29522 * 18 17 15 40 39 H 0.96698 * 114.00055 * 0.06281 * 21 20 19 41 40 H 1.07998 * 120.14323 * 0.03851 * 23 22 20 42 41 H 1.08005 * 119.97134 * 179.97438 * 24 23 22 43 42 H 1.08000 * 119.81025 * 180.02562 * 25 24 23 44 43 H 1.08005 * 119.96130 * 180.02562 * 26 25 24 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 16 0.7900 2.6809 0.0008 5 6 1.9100 4.0411 -0.0001 6 7 3.2090 3.9550 0.0047 7 7 3.7301 5.2563 0.0000 8 6 2.6852 6.1095 0.0000 9 8 2.7494 7.3261 0.0005 10 7 1.5572 5.3717 0.0001 11 7 1.8867 -1.1671 0.0005 12 6 1.1543 -2.4359 0.0005 13 6 2.1486 -3.5987 0.0005 14 7 1.4162 -4.8675 0.0011 15 6 2.0901 -6.0346 -0.0044 16 8 3.3029 -6.0346 -0.0095 17 6 1.3367 -7.3399 -0.0044 18 6 2.3309 -8.5027 -0.0107 19 8 3.0551 -8.5034 -1.2398 20 8 3.3590 -10.1288 -3.1628 21 6 1.8561 -10.5757 -1.0006 22 6 1.2896 -11.8385 -1.1340 23 6 0.4573 -12.3234 -0.1443 24 6 0.1900 -11.5546 0.9745 25 6 0.7522 -10.2972 1.1105 26 6 1.5850 -9.8025 0.1285 27 1 2.5929 1.3629 0.8900 28 1 2.5930 1.3629 -0.8899 29 1 4.6693 5.4987 0.0000 30 1 2.8568 -1.1671 0.0009 31 1 0.5280 -2.4939 -0.8896 32 1 0.5274 -2.4934 0.8904 33 1 2.7753 -3.5410 0.8905 34 1 2.7753 -3.5410 -0.8894 35 1 0.4461 -4.8676 0.0011 36 1 0.7137 -7.3997 0.8881 37 1 0.7063 -7.3955 -0.8919 38 1 3.0263 -8.3914 0.8213 39 1 3.9363 -9.4679 -3.5689 40 1 1.4997 -12.4376 -2.0076 41 1 0.0147 -13.3035 -0.2438 42 1 -0.4611 -11.9379 1.7463 43 1 0.5393 -9.7031 1.9869 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300024601298.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:54:04 Heat of formation + Delta-G solvation = 28.849720 kcal Electronic energy + Delta-G solvation = -31069.926938 eV Core-core repulsion = 26091.076854 eV Total energy + Delta-G solvation = -4978.850084 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 379.118 amu Computer time = 15.24 seconds Orbital eigenvalues (eV) -41.60265 -41.26632 -40.84490 -40.44548 -37.34327 -37.25254 -36.59347 -35.08449 -32.79111 -32.62236 -32.32028 -32.11531 -31.78103 -31.13838 -30.08815 -28.89583 -25.61816 -23.94379 -23.47097 -23.30829 -22.34287 -21.91944 -21.49864 -21.17586 -18.87491 -18.52229 -18.08687 -17.62200 -17.32468 -17.26513 -17.01878 -16.95100 -16.51330 -16.40147 -16.28956 -15.94398 -15.80851 -15.71440 -15.31354 -15.25406 -15.05268 -14.90036 -14.52923 -14.29300 -14.13634 -14.00809 -13.89711 -13.65379 -13.42505 -13.09648 -12.95789 -12.87653 -12.71148 -12.42579 -11.60787 -11.28293 -11.12108 -11.03691 -11.00173 -10.85469 -10.71180 -10.65585 -10.30819 -10.29072 -10.22625 -10.14996 -9.80433 -8.94236 -8.38106 -6.83060 -2.83261 -0.55663 -0.29107 0.31853 1.20483 1.43732 1.52475 1.61993 1.76086 2.11138 2.45455 2.65680 2.82335 2.86339 2.92636 3.39633 3.55193 3.68184 3.72932 3.75162 3.84928 3.97465 4.00241 4.08750 4.11174 4.29069 4.37528 4.40256 4.41740 4.56064 4.72470 4.76631 4.78127 4.82105 4.86976 4.93698 5.03694 5.21740 5.31662 5.34351 5.37612 5.43963 5.94456 6.30733 6.38242 6.49470 6.49755 7.03179 7.23657 7.71516 7.90513 Molecular weight = 379.12amu Principal moments of inertia in cm(-1) A = 0.026414 B = 0.001114 C = 0.001089 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1059.801933 B =25133.390608 C =25711.029993 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.556 6.556 2 C 0.546 3.454 3 C -0.144 4.144 4 S 0.061 5.939 5 C 0.189 3.811 6 N -0.376 5.376 7 N -0.574 5.574 8 C 0.555 3.445 9 O -0.687 6.687 10 N -0.689 5.689 11 N -0.709 5.709 12 C 0.118 3.882 13 C 0.115 3.885 14 N -0.716 5.716 15 C 0.511 3.489 16 O -0.581 6.581 17 C -0.150 4.150 18 C 0.111 3.889 19 O -0.457 6.457 20 O -0.787 6.787 21 C 0.260 3.740 22 C -0.122 4.122 23 C -0.047 4.047 24 C -0.070 4.070 25 C -0.059 4.059 26 C -0.076 4.076 27 H 0.133 0.867 28 H 0.131 0.869 29 H 0.420 0.580 30 H 0.419 0.581 31 H 0.077 0.923 32 H 0.086 0.914 33 H 0.076 0.924 34 H 0.062 0.938 35 H 0.420 0.580 36 H 0.157 0.843 37 H 0.108 0.892 38 H 0.109 0.891 39 H 0.324 0.676 40 H 0.175 0.825 41 H 0.213 0.787 42 H 0.212 0.788 43 H 0.211 0.789 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.032 -52.715 9.563 54.700 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 -0.434 6.434 2 C 0.331 3.669 3 C -0.296 4.296 4 S 0.286 5.714 5 C -0.203 4.203 6 N -0.219 5.219 7 N -0.324 5.324 8 C 0.246 3.754 9 O -0.575 6.575 10 N -0.463 5.463 11 N -0.363 5.363 12 C -0.006 4.006 13 C -0.010 4.010 14 N -0.371 5.371 15 C 0.299 3.701 16 O -0.460 6.460 17 C -0.190 4.190 18 C 0.047 3.953 19 O -0.404 6.404 20 O -0.615 6.615 21 C 0.252 3.748 22 C -0.139 4.139 23 C -0.064 4.064 24 C -0.087 4.087 25 C -0.076 4.076 26 C -0.076 4.076 27 H 0.151 0.849 28 H 0.149 0.851 29 H 0.263 0.737 30 H 0.257 0.743 31 H 0.095 0.905 32 H 0.104 0.896 33 H 0.095 0.905 34 H 0.081 0.919 35 H 0.258 0.742 36 H 0.174 0.826 37 H 0.127 0.873 38 H 0.125 0.875 39 H 0.156 0.844 40 H 0.192 0.808 41 H 0.230 0.770 42 H 0.228 0.772 43 H 0.228 0.772 Dipole moment (debyes) X Y Z Total from point charges -12.522 -52.797 9.673 55.117 hybrid contribution 3.961 2.197 -1.643 4.818 sum -8.561 -50.600 8.031 51.944 Atomic orbital electron populations 1.90741 1.14779 1.87499 1.50376 1.19522 0.87126 0.84744 0.75506 1.23594 1.02643 0.93237 1.10130 1.85692 1.03495 0.88674 1.93579 1.26829 0.94652 0.98271 1.00505 1.76852 1.08264 1.00533 1.36211 1.48420 1.09293 1.04272 1.70456 1.19711 0.83936 0.87702 0.84009 1.90635 1.86948 1.12164 1.67735 1.74235 1.25146 1.00173 1.46737 1.45488 1.11460 1.04252 1.75100 1.21421 0.94322 0.80937 1.03929 1.21280 0.94464 0.82298 1.02942 1.45654 1.11325 1.04474 1.75599 1.21073 0.87802 0.86514 0.74718 1.90757 1.16488 1.88181 1.50582 1.22331 0.99004 0.89780 1.07847 1.20491 0.93090 0.89235 0.92446 1.95168 1.57881 1.59041 1.28333 1.93383 1.70585 1.43208 1.54344 1.30167 0.83142 0.92190 0.69299 1.22287 0.96460 0.91265 1.03927 1.22046 0.93093 1.02516 0.88775 1.22344 0.96652 0.91432 0.98233 1.21750 0.91946 0.97337 0.96576 1.22414 0.99461 0.95354 0.90405 0.84873 0.85110 0.73664 0.74336 0.90500 0.89584 0.90536 0.91929 0.74211 0.82577 0.87334 0.87473 0.84388 0.80795 0.76996 0.77169 0.77201 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 166. 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 -0.56 -18.05 15.86 -3.04 -0.05 -18.10 16 2 C 0.55 13.92 7.85 87.66 0.69 14.61 16 3 C -0.14 -4.15 5.67 71.24 0.40 -3.75 16 4 S 0.06 2.50 21.45 -56.49 -1.21 1.29 16 5 C 0.19 10.05 8.33 179.50 1.49 11.55 16 6 N -0.38 -19.14 11.98 -56.73 -0.68 -19.82 16 7 N -0.57 -31.45 7.39 -184.37 -1.36 -32.81 16 8 C 0.56 36.15 9.41 179.01 1.68 37.84 16 9 O -0.69 -48.77 18.06 -4.76 -0.09 -48.86 16 10 N -0.69 -43.76 11.63 -323.75 -3.77 -47.53 16 11 N -0.71 -11.87 5.56 -463.07 -2.57 -14.45 16 12 C 0.12 1.57 5.79 86.38 0.50 2.07 16 13 C 0.11 1.53 5.79 86.38 0.50 2.03 16 14 N -0.72 -8.02 5.56 -463.05 -2.57 -10.59 16 15 C 0.51 8.88 7.71 87.66 0.68 9.56 16 16 O -0.58 -16.98 15.44 10.01 0.15 -16.82 16 17 C -0.15 -1.31 5.39 29.85 0.16 -1.15 16 18 C 0.11 1.72 3.12 29.79 0.09 1.81 16 19 O -0.46 -14.65 13.97 -122.15 -1.71 -16.35 16 20 O -0.79 -31.86 18.54 -128.57 -2.38 -34.24 16 21 C 0.26 3.16 10.27 22.77 0.23 3.40 16 22 C -0.12 -0.19 10.09 22.43 0.23 0.04 16 23 C -0.05 0.46 10.04 22.27 0.22 0.68 16 24 C -0.07 0.89 10.04 22.34 0.22 1.12 16 25 C -0.06 0.47 10.04 22.24 0.22 0.70 16 26 C -0.08 -0.37 5.56 -19.69 -0.11 -0.48 16 27 H 0.13 3.51 8.14 -2.40 -0.02 3.49 16 28 H 0.13 3.52 8.14 -2.40 -0.02 3.50 16 29 H 0.42 19.81 8.96 -213.27 -1.91 17.90 16 30 H 0.42 5.08 8.47 -92.70 -0.79 4.29 16 31 H 0.08 1.09 8.14 -2.39 -0.02 1.07 16 32 H 0.09 1.06 8.14 -2.39 -0.02 1.04 16 33 H 0.08 1.06 8.14 -2.39 -0.02 1.04 16 34 H 0.06 1.05 8.14 -2.39 -0.02 1.03 16 35 H 0.42 1.70 8.47 -92.70 -0.79 0.91 16 36 H 0.16 -0.50 8.14 -2.39 -0.02 -0.52 16 37 H 0.11 0.88 8.14 -2.39 -0.02 0.86 16 38 H 0.11 1.73 7.93 -2.39 -0.02 1.71 16 39 H 0.32 12.71 9.30 -74.06 -0.69 12.02 16 40 H 0.17 0.32 8.06 -2.91 -0.02 0.29 16 41 H 0.21 -3.70 8.06 -2.91 -0.02 -3.72 16 42 H 0.21 -4.43 8.06 -2.91 -0.02 -4.46 16 43 H 0.21 -3.26 8.06 -2.91 -0.02 -3.28 16 Total: -1.00 -127.63 401.04 -13.45 -141.08 By element: Atomic # 1 Polarization: 41.62 SS G_CDS: -4.44 Total: 37.18 kcal Atomic # 6 Polarization: 72.79 SS G_CDS: 7.22 Total: 80.01 kcal Atomic # 7 Polarization: -114.24 SS G_CDS: -10.95 Total: -125.19 kcal Atomic # 8 Polarization: -130.30 SS G_CDS: -4.07 Total: -134.37 kcal Atomic # 16 Polarization: 2.50 SS G_CDS: -1.21 Total: 1.29 kcal Total: -127.63 -13.45 -141.08 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. REAL300024601298.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 169.933 kcal (2) G-P(sol) polarization free energy of solvation -127.632 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 42.301 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -13.451 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.083 kcal (6) G-S(sol) free energy of system = (1) + (5) 28.850 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.24 seconds