Wall clock time and date at job start Wed Jan 15 2020 11:04:02 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 1.52997 * 1 3 3 N 1.46506 * 109.46691 * 2 1 4 4 C 1.34773 * 119.99969 * 274.72265 * 3 2 1 5 5 O 1.21281 * 120.00220 * 0.02562 * 4 3 2 6 6 C 1.50706 * 120.00080 * 180.02562 * 4 3 2 7 7 C 1.52992 * 109.47274 * 180.02562 * 6 4 3 8 8 O 1.42666 * 109.49913 * 294.22425 * 7 6 4 9 Xx 1.42028 * 108.83109 * 240.00271 * 8 7 6 10 9 O 1.41996 * 126.49300 * 180.02562 * 9 8 7 11 10 C 1.57027 * 107.02872 * 0.03214 * 9 8 7 12 11 C 1.39091 * 132.97041 * 179.97438 * 11 9 8 13 12 C 1.38069 * 119.71396 * 180.02562 * 12 11 9 14 13 C 1.38395 * 120.05124 * 0.02562 * 13 12 11 15 14 C 1.38361 * 120.38680 * 359.97438 * 14 13 12 16 15 C 1.37982 * 120.07389 * 0.03231 * 15 14 13 17 16 C 1.52993 * 109.47602 * 120.00002 * 2 1 3 18 17 C 1.52997 * 109.47602 * 179.97438 * 17 2 1 19 18 N 1.46506 * 109.46931 * 59.99874 * 17 2 1 20 19 C 1.34777 * 119.99996 * 204.99964 * 19 17 2 21 20 O 1.21588 * 120.00178 * 0.02562 * 20 19 17 22 21 C 1.47516 * 119.99853 * 180.02562 * 20 19 17 23 22 N 1.31170 * 122.57929 * 359.71138 * 22 20 19 24 23 S 1.56198 * 108.93586 * 179.88730 * 23 22 20 25 24 N 1.69338 * 97.39762 * 0.32937 * 24 23 22 26 25 C 1.30922 * 106.29708 * 359.80514 * 25 24 23 27 26 O 1.35792 * 123.73459 * 179.97438 * 26 25 24 28 27 H 1.09001 * 109.47659 * 299.99430 * 1 2 3 29 28 H 1.08995 * 109.47574 * 60.00208 * 1 2 3 30 29 H 1.09002 * 109.46832 * 179.97438 * 1 2 3 31 30 H 1.08999 * 109.46983 * 240.00261 * 2 1 3 32 31 H 0.97005 * 119.99811 * 95.00317 * 3 2 1 33 32 H 1.09004 * 109.46762 * 300.00389 * 6 4 3 34 33 H 1.08998 * 109.46924 * 59.99727 * 6 4 3 35 34 H 1.08998 * 109.50404 * 54.29522 * 7 6 4 36 35 H 0.96700 * 113.99944 * 359.97438 * 10 9 8 37 36 H 1.07998 * 120.14469 * 0.05705 * 12 11 9 38 37 H 1.08001 * 119.97362 * 179.97438 * 13 12 11 39 38 H 1.08002 * 119.80714 * 179.97438 * 14 13 12 40 39 H 1.07993 * 119.96875 * 180.02562 * 15 14 13 41 40 H 1.09001 * 109.47077 * 300.00924 * 17 2 1 42 41 H 1.09002 * 109.46832 * 60.00019 * 18 17 2 43 42 H 1.08998 * 109.47326 * 180.02562 * 18 17 2 44 43 H 1.08999 * 109.46983 * 300.00259 * 18 17 2 45 44 H 0.96996 * 120.00117 * 25.00336 * 19 17 2 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 2.0182 1.3813 0.0000 4 6 2.1522 2.0487 -1.1632 5 8 1.8681 1.5059 -2.2099 6 6 2.6550 3.4694 -1.1633 7 6 2.7122 3.9900 -2.6007 8 8 3.6943 3.2590 -3.3333 9 8 5.8300 3.8357 -4.5737 10 6 4.2683 5.5955 -3.3098 11 6 4.8414 6.8537 -3.4617 12 6 4.2305 7.9565 -2.8989 13 6 3.0531 7.8085 -2.1867 14 6 2.4802 6.5584 -2.0336 15 6 3.0819 5.4490 -2.5915 16 6 2.0401 -0.7212 1.2491 17 6 3.5700 -0.7218 1.2488 18 7 1.5517 -2.1025 1.2492 19 6 1.4231 -2.7718 2.4119 20 8 1.7119 -2.2291 3.4609 21 6 0.9319 -4.1627 2.4118 22 7 0.6009 -4.7948 1.3112 23 16 0.1301 -6.2384 1.6777 24 7 0.3298 -6.1136 3.3546 25 6 0.7783 -4.9049 3.5823 26 8 1.0618 -4.4266 4.8212 27 1 -0.3634 0.5137 0.8900 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0277 -0.0005 30 1 1.8933 -0.5138 -0.8900 31 1 2.2489 1.8142 0.8369 32 1 1.9800 4.0936 -0.5777 33 1 3.6523 3.5018 -0.7247 34 1 1.7378 3.8639 -3.0726 35 1 5.9106 2.8939 -4.7776 36 1 5.7602 6.9675 -4.0179 37 1 4.6721 8.9354 -3.0139 38 1 2.5788 8.6738 -1.7477 39 1 1.5612 6.4506 -1.4768 40 1 1.6766 -0.2075 2.1392 41 1 3.9337 0.3058 1.2486 42 1 3.9334 -1.2360 2.1385 43 1 3.9330 -1.2358 0.3588 44 1 1.3210 -2.5353 0.4124 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 REAL300030909875.mol2 45 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 11:04:02 Heat of formation + Delta-G solvation = 7.329926 kcal Electronic energy + Delta-G solvation = -33207.512280 eV Core-core repulsion = 28293.154939 eV Total energy + Delta-G solvation = -4914.357341 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 16.52 seconds Orbital eigenvalues (eV) -41.57625 -41.20169 -40.66049 -39.60893 -37.91357 -36.69528 -35.32128 -34.60653 -32.80851 -32.62940 -32.47882 -32.02384 -31.77534 -31.02967 -30.24152 -27.33668 -25.78850 -24.84100 -23.64609 -22.96596 -21.99455 -21.83684 -21.14342 -20.86991 -19.58502 -18.80115 -18.36857 -17.53246 -17.18265 -17.14443 -16.75652 -16.50952 -16.43294 -15.96742 -15.63257 -15.52821 -15.34897 -15.26568 -15.16115 -14.84940 -14.82803 -14.50385 -14.39781 -14.27608 -13.96493 -13.65480 -13.50750 -13.38544 -13.33347 -12.86268 -12.73842 -12.59804 -12.54919 -12.41951 -12.37105 -11.82780 -11.35626 -11.11493 -11.08120 -11.00751 -10.93935 -10.65289 -10.59217 -10.36468 -10.29658 -10.05855 -9.88178 -9.79898 -8.58230 -6.82291 -2.82676 -0.55358 -0.44131 -0.28900 0.74641 1.29602 1.55509 1.64195 1.79650 2.11350 2.42048 2.49351 2.82811 2.92078 3.36524 3.39948 3.67510 3.75449 3.83392 3.84924 3.85330 3.96823 4.01779 4.10759 4.11479 4.28830 4.34528 4.39538 4.44243 4.55998 4.62775 4.64535 4.67863 4.74035 4.79227 4.81658 4.93353 4.94483 5.03628 5.13823 5.18957 5.31747 5.32862 5.44211 5.48812 6.16796 6.49756 6.49981 6.54155 7.08590 7.19721 7.27047 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.020604 B = 0.001609 C = 0.001574 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1358.629122 B =17401.846625 C =17783.858588 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.156 4.156 2 C 0.149 3.851 3 N -0.708 5.708 4 C 0.515 3.485 5 O -0.577 6.577 6 C -0.150 4.150 7 C 0.113 3.887 8 O -0.455 6.455 9 O -0.787 6.787 10 C 0.260 3.740 11 C -0.122 4.122 12 C -0.047 4.047 13 C -0.070 4.070 14 C -0.060 4.060 15 C -0.076 4.076 16 C 0.141 3.859 17 C -0.158 4.158 18 N -0.698 5.698 19 C 0.609 3.391 20 O -0.547 6.547 21 C -0.084 4.084 22 N -0.474 5.474 23 S 0.511 5.489 24 N -0.641 5.641 25 C 0.357 3.643 26 O -0.729 6.729 27 H 0.068 0.932 28 H 0.061 0.939 29 H 0.060 0.940 30 H 0.076 0.924 31 H 0.417 0.583 32 H 0.155 0.845 33 H 0.109 0.891 34 H 0.109 0.891 35 H 0.324 0.676 36 H 0.176 0.824 37 H 0.214 0.786 38 H 0.212 0.788 39 H 0.210 0.790 40 H 0.091 0.909 41 H 0.092 0.908 42 H 0.041 0.959 43 H 0.055 0.945 44 H 0.412 0.588 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.330 38.557 -14.963 41.359 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 -0.214 4.214 2 C 0.043 3.957 3 N -0.362 5.362 4 C 0.303 3.697 5 O -0.456 6.456 6 C -0.190 4.190 7 C 0.049 3.951 8 O -0.402 6.402 9 O -0.615 6.615 10 C 0.252 3.748 11 C -0.139 4.139 12 C -0.063 4.063 13 C -0.087 4.087 14 C -0.077 4.077 15 C -0.077 4.077 16 C 0.036 3.964 17 C -0.216 4.216 18 N -0.352 5.352 19 C 0.391 3.609 20 O -0.422 6.422 21 C -0.273 4.273 22 N -0.323 5.323 23 S 0.551 5.449 24 N -0.515 5.515 25 C 0.141 3.859 26 O -0.641 6.641 27 H 0.088 0.912 28 H 0.080 0.920 29 H 0.079 0.921 30 H 0.095 0.905 31 H 0.255 0.745 32 H 0.173 0.827 33 H 0.127 0.873 34 H 0.125 0.875 35 H 0.156 0.844 36 H 0.193 0.807 37 H 0.231 0.769 38 H 0.228 0.772 39 H 0.226 0.774 40 H 0.109 0.891 41 H 0.111 0.889 42 H 0.061 0.939 43 H 0.075 0.925 44 H 0.249 0.751 Dipole moment (debyes) X Y Z Total from point charges -0.080 37.857 -15.464 40.894 hybrid contribution 1.306 -1.395 0.210 1.923 sum 1.226 36.462 -15.254 39.543 Atomic orbital electron populations 1.22091 0.94077 1.02649 1.02568 1.20816 0.94804 0.83213 0.96849 1.45779 1.67412 1.13194 1.09845 1.21061 0.76423 0.89442 0.82797 1.90743 1.51303 1.70522 1.33018 1.22345 1.05433 0.92502 0.98714 1.20475 0.94795 0.86523 0.93333 1.95166 1.31429 1.38830 1.74771 1.93379 1.62020 1.24077 1.82042 1.30162 0.89605 0.57887 0.97147 1.22292 1.04345 0.85005 1.02259 1.22048 0.94574 0.95862 0.93860 1.22339 0.93610 0.98567 0.94143 1.21742 1.01410 0.87445 0.97123 1.22405 0.89999 0.97213 0.98037 1.21171 0.94792 0.81585 0.98858 1.22147 0.94368 1.03535 1.01587 1.45582 1.67354 1.14133 1.08167 1.16829 0.77062 0.83091 0.83918 1.90764 1.50568 1.68048 1.32830 1.22606 1.15323 1.00061 0.89300 1.71966 1.15084 1.12922 1.32358 1.80987 1.54290 1.09064 1.00549 1.77084 1.40703 1.23276 1.10395 1.21123 0.85781 0.86231 0.92756 1.93844 1.70987 1.78532 1.20775 0.91248 0.92037 0.92074 0.90539 0.74519 0.82735 0.87325 0.87480 0.84402 0.80711 0.76899 0.77151 0.77364 0.89059 0.88921 0.93945 0.92545 0.75143 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 178. 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 -0.16 -3.72 9.33 71.98 0.67 -3.05 16 2 C 0.15 3.67 2.21 44.99 0.10 3.77 16 3 N -0.71 -13.32 4.38 -442.54 -1.94 -15.25 16 4 C 0.51 11.59 7.68 87.66 0.67 12.26 16 5 O -0.58 -19.42 15.10 10.01 0.15 -19.27 16 6 C -0.15 -1.96 5.39 29.85 0.16 -1.80 16 7 C 0.11 2.12 3.12 29.79 0.09 2.21 16 8 O -0.46 -16.00 13.97 -122.15 -1.71 -17.71 16 9 O -0.79 -33.79 18.54 -128.57 -2.38 -36.17 16 10 C 0.26 3.82 10.27 22.77 0.23 4.06 16 11 C -0.12 -0.45 10.09 22.43 0.23 -0.23 16 12 C -0.05 0.35 10.04 22.27 0.22 0.58 16 13 C -0.07 0.73 10.04 22.34 0.22 0.95 16 14 C -0.06 0.31 10.04 22.24 0.22 0.53 16 15 C -0.08 -0.60 5.56 -19.69 -0.11 -0.71 16 16 C 0.14 4.08 2.21 44.99 0.10 4.18 16 17 C -0.16 -4.43 9.33 71.98 0.67 -3.76 16 18 N -0.70 -25.45 4.38 -445.72 -1.95 -27.40 16 19 C 0.61 30.20 7.77 86.69 0.67 30.87 16 20 O -0.55 -31.31 15.38 13.49 0.21 -31.11 16 21 C -0.08 -4.54 6.69 41.98 0.28 -4.26 16 22 N -0.47 -21.51 10.83 -77.91 -0.84 -22.36 16 23 S 0.51 22.09 24.20 -56.49 -1.37 20.73 16 24 N -0.64 -37.47 12.18 -177.24 -2.16 -39.63 16 25 C 0.36 23.14 8.19 85.12 0.70 23.83 16 26 O -0.73 -55.81 17.64 -73.73 -1.30 -57.11 16 27 H 0.07 1.51 8.14 -2.39 -0.02 1.50 16 28 H 0.06 1.48 8.14 -2.39 -0.02 1.46 16 29 H 0.06 1.59 7.45 -2.39 -0.02 1.57 16 30 H 0.08 2.21 7.57 -2.39 -0.02 2.19 16 31 H 0.42 5.05 8.39 -92.70 -0.78 4.28 16 32 H 0.16 0.20 8.14 -2.39 -0.02 0.18 16 33 H 0.11 1.34 8.14 -2.39 -0.02 1.32 16 34 H 0.11 2.09 7.93 -2.39 -0.02 2.07 16 35 H 0.32 13.55 9.30 -74.06 -0.69 12.86 16 36 H 0.18 0.66 8.06 -2.91 -0.02 0.64 16 37 H 0.21 -3.32 8.06 -2.91 -0.02 -3.34 16 38 H 0.21 -3.96 8.06 -2.91 -0.02 -3.99 16 39 H 0.21 -2.58 8.06 -2.91 -0.02 -2.60 16 40 H 0.09 2.74 7.58 -2.39 -0.02 2.73 16 41 H 0.09 1.99 7.45 -2.39 -0.02 1.97 16 42 H 0.04 1.42 8.14 -2.39 -0.02 1.40 16 43 H 0.06 1.59 8.14 -2.39 -0.02 1.58 16 44 H 0.41 13.79 7.88 -92.71 -0.73 13.06 16 Total: -1.00 -126.33 399.17 -10.65 -136.98 By element: Atomic # 1 Polarization: 41.34 SS G_CDS: -2.50 Total: 38.85 kcal Atomic # 6 Polarization: 64.32 SS G_CDS: 5.14 Total: 69.46 kcal Atomic # 7 Polarization: -97.75 SS G_CDS: -6.89 Total: -104.64 kcal Atomic # 8 Polarization: -156.33 SS G_CDS: -5.03 Total: -161.36 kcal Atomic # 16 Polarization: 22.09 SS G_CDS: -1.37 Total: 20.73 kcal Total: -126.33 -10.65 -136.98 kcal The number of atoms in the molecule is 44 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. REAL300030909875.mol2 45 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 144.305 kcal (2) G-P(sol) polarization free energy of solvation -126.327 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 17.978 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.648 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.976 kcal (6) G-S(sol) free energy of system = (1) + (5) 7.330 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.53 seconds