Wall clock time and date at job start Wed Jan 15 2020 12:59:29 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 1.53001 * 1 3 3 C 1.52993 * 109.47197 * 2 1 4 4 C 1.53001 * 109.47466 * 185.00443 * 3 2 1 5 5 N 1.46500 * 109.47293 * 180.02562 * 4 3 2 6 6 C 1.34777 * 119.99514 * 179.97438 * 5 4 3 7 7 O 1.21586 * 120.00323 * 0.02562 * 6 5 4 8 8 C 1.47513 * 119.99401 * 179.97438 * 6 5 4 9 9 N 1.31177 * 122.58439 * 359.71802 * 8 6 5 10 10 S 1.56194 * 108.93757 * 179.88748 * 9 8 6 11 11 N 1.69344 * 97.39892 * 0.32210 * 10 9 8 12 12 C 1.30918 * 106.29979 * 359.81131 * 11 10 9 13 13 O 1.35790 * 123.74118 * 179.97438 * 12 11 10 14 14 N 1.46495 * 109.47568 * 120.00876 * 2 1 3 15 15 C 1.34774 * 120.00244 * 84.99208 * 14 2 1 16 16 O 1.21275 * 120.00248 * 0.02562 * 15 14 2 17 17 C 1.50706 * 119.99968 * 180.02562 * 15 14 2 18 18 C 1.52995 * 109.46974 * 180.02562 * 17 15 14 19 19 O 1.42662 * 109.50134 * 294.89284 * 18 17 15 20 Xx 1.42104 * 108.78427 * 240.01525 * 19 18 17 21 20 O 1.42005 * 126.48073 * 180.02562 * 20 19 18 22 21 C 1.57029 * 107.04392 * 0.02562 * 20 19 18 23 22 C 1.39094 * 132.97429 * 180.02562 * 22 20 19 24 23 C 1.38062 * 119.71201 * 180.25549 * 23 22 20 25 24 C 1.38405 * 120.05404 * 359.52830 * 24 23 22 26 25 C 1.38364 * 120.37999 * 0.45429 * 25 24 23 27 26 C 1.37975 * 120.07587 * 359.78214 * 26 25 24 28 27 H 1.09004 * 109.46522 * 299.99138 * 1 2 3 29 28 H 1.08993 * 109.47662 * 59.99605 * 1 2 3 30 29 H 1.09000 * 109.47137 * 180.02562 * 1 2 3 31 30 H 1.09004 * 109.46522 * 240.00862 * 2 1 3 32 31 H 1.09004 * 109.47457 * 305.00848 * 3 2 1 33 32 H 1.09001 * 109.46734 * 65.00724 * 3 2 1 34 33 H 1.09003 * 109.46889 * 300.00112 * 4 3 2 35 34 H 1.08996 * 109.46955 * 59.99659 * 4 3 2 36 35 H 0.97000 * 120.00019 * 0.02562 * 5 4 3 37 36 H 0.97000 * 119.99518 * 264.99712 * 14 2 1 38 37 H 1.09000 * 109.46992 * 59.99852 * 17 15 14 39 38 H 1.09002 * 109.47209 * 300.00490 * 17 15 14 40 39 H 1.08998 * 109.50004 * 54.92721 * 18 17 15 41 40 H 0.96698 * 113.99655 * 359.97438 * 21 20 19 42 41 H 1.08002 * 120.14129 * 359.97135 * 23 22 20 43 42 H 1.07996 * 119.97586 * 179.72293 * 24 23 22 44 43 H 1.08003 * 119.80641 * 180.21717 * 25 24 23 45 44 H 1.08001 * 119.96036 * 179.76500 * 26 25 24 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 2.0400 1.4424 0.0000 4 6 3.5648 1.4443 -0.1258 5 7 4.0532 2.8255 -0.1252 6 6 5.3741 3.0732 -0.2264 7 8 6.1604 2.1504 -0.3187 8 6 5.8658 4.4640 -0.2263 9 7 5.0627 5.4972 -0.1359 10 16 5.9151 6.8057 -0.1631 11 7 7.4348 6.0730 -0.3088 12 6 7.2198 4.7818 -0.3282 13 8 8.2060 3.8545 -0.4362 14 7 2.0184 -0.6907 1.1960 15 6 2.1471 -2.0323 1.1941 16 8 1.8589 -2.6678 0.2021 17 6 2.6490 -2.7429 2.4247 18 6 2.7010 -4.2487 2.1585 19 8 1.3782 -4.7421 1.9539 20 8 -0.1088 -6.4585 3.0845 21 6 2.3782 -5.8483 3.8432 22 6 2.6875 -6.6350 4.9479 23 6 3.9245 -6.5146 5.5490 24 6 4.8551 -5.6214 5.0471 25 6 4.5509 -4.8377 3.9481 26 6 3.3160 -4.9459 3.3422 27 1 -0.3632 0.5137 0.8901 28 1 -0.3634 0.5138 -0.8899 29 1 -0.3633 -1.0277 0.0005 30 1 1.8933 -0.5137 -0.8901 31 1 1.6053 1.9816 -0.8417 32 1 1.7517 1.9297 0.9315 33 1 3.9995 0.9053 0.7160 34 1 3.8531 0.9570 -1.0572 35 1 3.4259 3.5617 -0.0512 36 1 2.2492 -0.1825 1.9893 37 1 1.9762 -2.5441 3.2589 38 1 3.6481 -2.3829 2.6701 39 1 3.3019 -4.4404 1.2695 40 1 -0.7830 -6.2382 2.4272 41 1 1.9613 -7.3337 5.3364 42 1 4.1675 -7.1201 6.4096 43 1 5.8229 -5.5330 5.5183 44 1 5.2807 -4.1402 3.5644 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 REAL300032038918.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 12:59:29 Heat of formation + Delta-G solvation = -0.086460 kcal Electronic energy + Delta-G solvation = -32756.889184 eV Core-core repulsion = 27842.210244 eV Total energy + Delta-G solvation = -4914.678939 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 = 15.67 seconds Orbital eigenvalues (eV) -41.37265 -41.22079 -40.65221 -39.45160 -37.84670 -36.68406 -35.67828 -34.64892 -33.04137 -32.77594 -32.61512 -32.22672 -31.79481 -30.70171 -29.93538 -27.27334 -25.73303 -24.46523 -23.62933 -22.61498 -22.24121 -21.75717 -21.29184 -20.79152 -19.52661 -18.59854 -18.31916 -17.51301 -17.46238 -17.13884 -16.83589 -16.71863 -16.29281 -15.96575 -15.83130 -15.61976 -15.47650 -15.37461 -15.15602 -14.86151 -14.73264 -14.50430 -14.35011 -14.24280 -13.99540 -13.71565 -13.63118 -13.45974 -13.02705 -12.84403 -12.58231 -12.49621 -12.46663 -12.40551 -12.36533 -11.95521 -11.32846 -11.19279 -11.03612 -10.99763 -10.94616 -10.68023 -10.56970 -10.30777 -10.20260 -10.06013 -9.86580 -9.83828 -8.55737 -6.85038 -2.86920 -0.57392 -0.41701 -0.31678 0.77248 1.32892 1.58105 1.65911 2.04924 2.15772 2.19674 2.50832 2.81651 2.90075 3.37883 3.63354 3.71312 3.73188 3.77993 3.82316 3.92167 3.96189 4.03854 4.07736 4.15343 4.25725 4.36530 4.40869 4.44779 4.53475 4.58170 4.66830 4.69555 4.74648 4.78087 4.85201 4.90604 5.00574 5.01527 5.10284 5.25974 5.28329 5.40889 5.41525 5.53421 6.20782 6.45883 6.54464 6.59555 7.10915 7.25304 7.28477 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.011999 B = 0.001735 C = 0.001564 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2332.952001 B =16138.717595 C =17901.347077 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C 0.147 3.853 3 C -0.120 4.120 4 C 0.121 3.879 5 N -0.701 5.701 6 C 0.600 3.400 7 O -0.556 6.556 8 C -0.085 4.085 9 N -0.470 5.470 10 S 0.515 5.485 11 N -0.643 5.643 12 C 0.355 3.645 13 O -0.731 6.731 14 N -0.717 5.717 15 C 0.510 3.490 16 O -0.581 6.581 17 C -0.153 4.153 18 C 0.115 3.885 19 O -0.456 6.456 20 O -0.770 6.770 21 C 0.261 3.739 22 C -0.117 4.117 23 C -0.045 4.045 24 C -0.071 4.071 25 C -0.067 4.067 26 C -0.078 4.078 27 H 0.075 0.925 28 H 0.081 0.919 29 H 0.033 0.967 30 H 0.065 0.935 31 H 0.103 0.897 32 H 0.104 0.896 33 H 0.066 0.934 34 H 0.048 0.952 35 H 0.417 0.583 36 H 0.415 0.585 37 H 0.111 0.889 38 H 0.142 0.858 39 H 0.097 0.903 40 H 0.327 0.673 41 H 0.181 0.819 42 H 0.217 0.783 43 H 0.208 0.792 44 H 0.199 0.801 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.576 -15.947 18.996 26.963 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 -0.213 4.213 2 C 0.042 3.958 3 C -0.158 4.158 4 C -0.002 4.002 5 N -0.355 5.355 6 C 0.382 3.618 7 O -0.432 6.432 8 C -0.273 4.273 9 N -0.319 5.319 10 S 0.554 5.446 11 N -0.516 5.516 12 C 0.139 3.861 13 O -0.644 6.644 14 N -0.370 5.370 15 C 0.298 3.702 16 O -0.460 6.460 17 C -0.193 4.193 18 C 0.051 3.949 19 O -0.402 6.402 20 O -0.599 6.599 21 C 0.253 3.747 22 C -0.135 4.135 23 C -0.062 4.062 24 C -0.088 4.088 25 C -0.084 4.084 26 C -0.079 4.079 27 H 0.094 0.906 28 H 0.100 0.900 29 H 0.052 0.948 30 H 0.084 0.916 31 H 0.122 0.878 32 H 0.123 0.877 33 H 0.084 0.916 34 H 0.066 0.934 35 H 0.254 0.746 36 H 0.252 0.748 37 H 0.129 0.871 38 H 0.160 0.840 39 H 0.114 0.886 40 H 0.160 0.840 41 H 0.198 0.802 42 H 0.234 0.766 43 H 0.225 0.775 44 H 0.216 0.784 Dipole moment (debyes) X Y Z Total from point charges -9.994 -15.784 18.729 26.453 hybrid contribution -1.302 -1.050 -1.329 2.136 sum -11.296 -16.834 17.400 26.716 Atomic orbital electron populations 1.22083 0.93989 1.01379 1.03816 1.20814 0.94702 0.91851 0.88477 1.22011 0.91811 0.95776 1.06169 1.21432 0.95452 0.81620 1.01705 1.45600 1.05389 1.10047 1.74496 1.16976 0.83078 0.85308 0.76438 1.90772 1.56934 1.45055 1.50445 1.22575 0.92035 0.94776 1.17942 1.71937 1.38180 1.05481 1.16315 1.80975 0.90132 1.14222 1.59265 1.77078 1.19612 1.10899 1.44026 1.21162 0.91111 0.88167 0.85676 1.93845 1.47982 1.50278 1.72273 1.46053 1.67217 1.06458 1.17303 1.20987 0.76784 0.82636 0.89787 1.90722 1.51295 1.66880 1.37105 1.22334 1.05898 0.94631 0.96455 1.20371 0.89451 0.91891 0.93224 1.95125 1.26386 1.74369 1.44365 1.93392 1.40985 1.70384 1.55115 1.30182 0.50284 1.04072 0.90180 1.22301 0.99373 1.00261 0.91530 1.22048 0.85463 0.98669 0.99981 1.22308 1.02342 0.91209 0.92951 1.21684 0.90783 1.00681 0.95231 1.22383 0.92420 0.96038 0.97064 0.90580 0.90021 0.94792 0.91631 0.87810 0.87743 0.91600 0.93402 0.74591 0.74780 0.87061 0.84024 0.88614 0.84048 0.80198 0.76615 0.77511 0.78369 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 158. 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 -0.15 -2.87 9.48 71.98 0.68 -2.19 16 2 C 0.15 2.96 2.57 44.99 0.12 3.08 16 3 C -0.12 -2.01 4.87 30.59 0.15 -1.86 16 4 C 0.12 3.23 5.56 86.38 0.48 3.71 16 5 N -0.70 -23.17 5.55 -466.30 -2.59 -25.75 16 6 C 0.60 28.89 7.81 86.69 0.68 29.56 16 7 O -0.56 -31.94 15.72 13.50 0.21 -31.73 16 8 C -0.08 -4.39 6.69 41.98 0.28 -4.11 16 9 N -0.47 -19.83 10.83 -77.88 -0.84 -20.68 16 10 S 0.51 20.85 24.20 -56.49 -1.37 19.48 16 11 N -0.64 -36.35 12.18 -177.22 -2.16 -38.51 16 12 C 0.36 22.43 8.19 85.12 0.70 23.12 16 13 O -0.73 -55.25 17.64 -73.71 -1.30 -56.55 16 14 N -0.72 -13.82 4.53 -442.55 -2.00 -15.82 16 15 C 0.51 13.05 7.68 87.66 0.67 13.72 16 16 O -0.58 -21.25 15.09 10.70 0.16 -21.09 16 17 C -0.15 -2.68 5.39 29.85 0.16 -2.52 16 18 C 0.11 2.63 3.12 29.79 0.09 2.72 16 19 O -0.46 -16.88 13.93 -121.96 -1.70 -18.58 16 20 O -0.77 -32.48 18.54 -128.58 -2.38 -34.86 16 21 C 0.26 4.41 10.28 22.77 0.23 4.64 16 22 C -0.12 -0.64 10.09 22.43 0.23 -0.42 16 23 C -0.04 0.22 10.04 22.27 0.22 0.44 16 24 C -0.07 0.42 10.04 22.34 0.22 0.64 16 25 C -0.07 -0.03 10.04 22.24 0.22 0.19 16 26 C -0.08 -0.95 5.56 -19.69 -0.11 -1.05 16 27 H 0.08 1.13 8.14 -2.38 -0.02 1.11 16 28 H 0.08 1.27 8.14 -2.39 -0.02 1.25 16 29 H 0.03 0.84 8.14 -2.39 -0.02 0.82 16 30 H 0.07 1.71 7.58 -2.38 -0.02 1.69 16 31 H 0.10 1.51 8.14 -2.39 -0.02 1.49 16 32 H 0.10 1.27 8.14 -2.39 -0.02 1.25 16 33 H 0.07 1.78 7.75 -2.39 -0.02 1.76 16 34 H 0.05 1.49 8.14 -2.39 -0.02 1.47 16 35 H 0.42 11.44 7.96 -92.71 -0.74 10.71 16 36 H 0.42 5.31 8.60 -92.71 -0.80 4.51 16 37 H 0.11 1.70 8.14 -2.39 -0.02 1.68 16 38 H 0.14 1.20 8.14 -2.39 -0.02 1.18 16 39 H 0.10 2.41 7.95 -2.39 -0.02 2.39 16 40 H 0.33 13.23 9.30 -74.06 -0.69 12.54 16 41 H 0.18 0.80 8.06 -2.91 -0.02 0.77 16 42 H 0.22 -2.88 8.06 -2.91 -0.02 -2.90 16 43 H 0.21 -2.82 8.06 -2.91 -0.02 -2.84 16 44 H 0.20 -0.90 8.06 -2.91 -0.02 -0.92 16 Total: -1.00 -124.97 402.13 -11.47 -136.44 By element: Atomic # 1 Polarization: 40.48 SS G_CDS: -2.53 Total: 37.95 kcal Atomic # 6 Polarization: 64.66 SS G_CDS: 5.03 Total: 69.70 kcal Atomic # 7 Polarization: -93.17 SS G_CDS: -7.59 Total: -100.76 kcal Atomic # 8 Polarization: -157.80 SS G_CDS: -5.01 Total: -162.81 kcal Atomic # 16 Polarization: 20.85 SS G_CDS: -1.37 Total: 19.48 kcal Total: -124.97 -11.47 -136.44 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. REAL300032038918.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 136.357 kcal (2) G-P(sol) polarization free energy of solvation -124.974 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 11.383 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.470 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.443 kcal (6) G-S(sol) free energy of system = (1) + (5) -0.086 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.67 seconds