Wall clock time and date at job start Fri Jan 17 2020 00:14:23 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 1.22289 * 1 3 3 O 1.22288 * 120.00292 * 2 1 4 4 C 1.47653 * 119.99928 * 180.02562 * 2 1 3 5 5 C 1.38477 * 119.30566 * 359.97438 * 4 2 1 6 6 C 1.40661 * 118.49026 * 180.02562 * 5 4 2 7 7 C 1.40147 * 122.00221 * 179.97438 * 6 5 4 8 8 C 1.36418 * 119.80800 * 180.02562 * 7 6 5 9 9 C 1.38987 * 121.08502 * 0.02562 * 8 7 6 10 10 C 1.38161 * 120.84215 * 0.02562 * 9 8 7 11 11 N 1.39171 * 120.35440 * 179.97438 * 10 9 8 12 12 C 1.46502 * 119.99618 * 0.02596 * 11 10 9 13 13 C 1.50703 * 109.47166 * 179.97438 * 12 11 10 14 14 C 1.38370 * 119.87895 * 269.72174 * 13 12 11 15 15 C 1.37972 * 120.12387 * 179.76449 * 14 13 12 16 16 C 1.39393 * 119.87551 * 0.53358 * 15 14 13 17 Xx 1.56999 * 120.12284 * 179.70084 * 16 15 14 18 17 O 1.41998 * 120.00064 * 180.02562 * 17 16 15 19 18 O 1.42002 * 119.99686 * 0.02562 * 17 16 15 20 19 C 1.39388 * 119.75672 * 359.72275 * 16 15 14 21 20 C 1.37980 * 119.87576 * 0.02562 * 20 16 15 22 21 C 1.40851 * 119.30101 * 359.97438 * 10 9 8 23 22 C 1.40532 * 121.83568 * 179.97438 * 22 10 9 24 23 N 1.30881 * 120.28148 * 180.28446 * 23 22 10 25 24 H 1.08001 * 120.75357 * 0.02562 * 5 4 2 26 25 H 1.08001 * 120.09430 * 0.05358 * 7 6 5 27 26 H 1.08006 * 119.45632 * 179.97438 * 8 7 6 28 27 H 1.07998 * 119.57721 * 179.97438 * 9 8 7 29 28 H 0.96999 * 120.00478 * 180.02562 * 11 10 9 30 29 H 1.08994 * 109.47306 * 299.99841 * 12 11 10 31 30 H 1.09001 * 109.47139 * 59.99751 * 12 11 10 32 31 H 1.08002 * 119.93532 * 0.02721 * 14 13 12 33 32 H 1.08007 * 120.06402 * 180.23801 * 15 14 13 34 33 H 0.96702 * 114.00026 * 180.02562 * 18 17 16 35 34 H 0.96702 * 113.99429 * 179.97438 * 19 17 16 36 35 H 1.07998 * 120.06455 * 179.97438 * 20 16 15 37 36 H 1.08001 * 119.93707 * 179.97438 * 21 20 16 38 37 H 1.08002 * 119.85712 * 0.02562 * 23 22 10 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0590 0.0000 4 6 1.9611 -1.2787 -0.0006 5 6 1.2543 -2.4695 -0.0006 6 6 1.9748 -3.6775 -0.0006 7 6 1.3346 -4.9242 0.0000 8 6 2.0777 -6.0682 0.0005 9 6 3.4668 -6.0215 0.0010 10 6 4.1349 -4.8122 0.0016 11 7 5.5262 -4.7773 0.0026 12 6 6.2902 -6.0273 0.0026 13 6 7.7645 -5.7150 0.0032 14 6 8.4405 -5.5776 -1.1963 15 6 9.7892 -5.2869 -1.2016 16 6 10.4732 -5.1426 0.0044 17 8 12.7038 -4.6729 1.2351 18 8 12.7045 -4.6718 -1.2245 19 6 9.7884 -5.2874 1.2097 20 6 8.4384 -5.5730 1.2032 21 6 3.3931 -3.6149 0.0010 22 6 4.0176 -2.3559 0.0021 23 7 3.2984 -1.2624 0.0072 24 1 0.1742 -2.4706 -0.0006 25 1 0.2559 -4.9791 -0.0005 26 1 1.5784 -7.0259 0.0013 27 1 4.0311 -6.9424 0.0018 28 1 5.9900 -3.9254 0.0034 29 1 6.0406 -6.6057 0.8921 30 1 6.0419 -6.6049 -0.8878 31 1 7.9104 -5.6939 -2.1301 32 1 10.3151 -5.1760 -2.1385 33 1 13.6447 -4.4741 1.1344 34 1 13.6454 -4.4730 -1.1229 35 1 10.3135 -5.1771 2.1470 36 1 7.9069 -5.6858 2.1366 37 1 5.0956 -2.2905 0.0029 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018456114.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:14:23 Heat of formation + Delta-G solvation = 24.779320 kcal Electronic energy + Delta-G solvation = -25220.982869 eV Core-core repulsion = 21161.688294 eV Total energy + Delta-G solvation = -4059.294575 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.114 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -41.80694 -41.03029 -39.71800 -38.22294 -36.74379 -35.06286 -33.75684 -33.16301 -32.83769 -32.55858 -32.24443 -31.64458 -29.45703 -26.73552 -25.21792 -24.95711 -24.23290 -22.64210 -22.32453 -21.16317 -18.82797 -18.45982 -18.05414 -17.20323 -16.99457 -16.78117 -16.16217 -16.09653 -16.01472 -15.89129 -15.66802 -15.28696 -15.27386 -15.19727 -14.98077 -14.89673 -14.55960 -14.28376 -14.22592 -13.91235 -13.17192 -12.91002 -12.60325 -12.56084 -12.26673 -11.52988 -11.33601 -11.23980 -10.69066 -10.68980 -10.61900 -10.50233 -10.40069 -10.23810 -10.12958 -9.81195 -9.74940 -8.08991 -6.62494 -2.86364 -0.73565 -0.50565 -0.32002 -0.00135 1.11352 1.82256 2.05425 2.54538 2.84193 3.02323 3.19036 3.22050 3.40191 3.46556 3.55779 3.67063 3.69386 3.84016 3.93132 4.08666 4.25038 4.39118 4.42895 4.45585 4.50707 4.56938 4.59901 4.73595 4.75882 4.77064 4.91612 4.99104 5.07129 5.11918 5.15776 5.41827 5.66231 5.75810 5.87736 6.33617 6.36883 6.54838 6.62116 7.11564 7.72173 8.18675 Molecular weight = 310.11amu Principal moments of inertia in cm(-1) A = 0.016133 B = 0.002974 C = 0.002621 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1735.136485 B = 9412.388119 C =10681.183844 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.510 3.490 3 O -0.711 6.711 4 C 0.016 3.984 5 C -0.131 4.131 6 C -0.009 4.009 7 C -0.190 4.190 8 C -0.032 4.032 9 C -0.204 4.204 10 C 0.259 3.741 11 N -0.732 5.732 12 C 0.162 3.838 13 C -0.080 4.080 14 C -0.027 4.027 15 C -0.110 4.110 16 C 0.323 3.677 17 O -0.747 6.747 18 O -0.747 6.747 19 C -0.110 4.110 20 C -0.028 4.028 21 C -0.166 4.166 22 C 0.138 3.862 23 N -0.504 5.504 24 H 0.127 0.873 25 H 0.128 0.872 26 H 0.162 0.838 27 H 0.174 0.826 28 H 0.405 0.595 29 H 0.113 0.887 30 H 0.113 0.887 31 H 0.207 0.793 32 H 0.175 0.825 33 H 0.333 0.667 34 H 0.333 0.667 35 H 0.175 0.825 36 H 0.207 0.793 37 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.552 -30.559 -0.006 33.429 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 -0.637 6.637 2 C 0.348 3.652 3 O -0.627 6.627 4 C -0.107 4.107 5 C -0.152 4.152 6 C -0.014 4.014 7 C -0.210 4.210 8 C -0.052 4.052 9 C -0.228 4.228 10 C 0.151 3.849 11 N -0.361 5.361 12 C 0.040 3.960 13 C -0.081 4.081 14 C -0.045 4.045 15 C -0.128 4.128 16 C 0.317 3.683 17 O -0.579 6.579 18 O -0.579 6.579 19 C -0.128 4.128 20 C -0.045 4.045 21 C -0.171 4.171 22 C -0.036 4.036 23 N -0.215 5.215 24 H 0.145 0.855 25 H 0.146 0.854 26 H 0.180 0.820 27 H 0.191 0.809 28 H 0.242 0.758 29 H 0.130 0.870 30 H 0.130 0.870 31 H 0.224 0.776 32 H 0.192 0.808 33 H 0.167 0.833 34 H 0.167 0.833 35 H 0.192 0.808 36 H 0.224 0.776 37 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 12.186 -29.778 0.002 32.175 hybrid contribution 2.298 1.216 -0.002 2.600 sum 14.485 -28.563 0.000 32.025 Atomic orbital electron populations 1.90657 1.18418 1.91008 1.63622 1.17244 0.85474 0.86406 0.76039 1.90651 1.74383 1.36035 1.61668 1.22862 0.90692 0.97459 0.99692 1.22320 1.00967 0.92015 0.99873 1.18187 0.92767 0.93723 0.96752 1.20867 1.00686 0.90684 1.08798 1.21055 0.93876 0.98186 0.92066 1.20953 0.94354 0.96433 1.11079 1.17401 0.84074 0.91453 0.91948 1.44613 1.01121 1.09396 1.80944 1.20596 0.82547 0.86137 1.06718 1.20586 0.97463 0.97513 0.92491 1.21702 0.86115 0.94894 1.01772 1.22007 0.92460 1.00204 0.98093 1.29040 0.35753 1.07163 0.96306 1.93428 1.26598 1.96699 1.41142 1.93428 1.26603 1.96701 1.41132 1.22006 0.92428 1.00217 0.98111 1.21702 0.86088 0.94936 1.01769 1.18851 0.93354 0.94878 1.10030 1.23533 1.00644 0.86498 0.92932 1.67485 1.07183 1.33827 1.12961 0.85462 0.85445 0.82004 0.80917 0.75829 0.86953 0.86957 0.77585 0.80805 0.83284 0.83283 0.80810 0.77595 0.79449 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -54.67 17.17 17.82 0.31 -54.36 16 2 C 0.51 37.14 8.03 70.31 0.56 37.71 16 3 O -0.71 -56.12 17.77 17.82 0.32 -55.81 16 4 C 0.02 0.91 6.73 41.40 0.28 1.19 16 5 C -0.13 -6.23 9.42 22.92 0.22 -6.02 16 6 C -0.01 -0.31 5.74 -21.30 -0.12 -0.44 16 7 C -0.19 -4.70 9.79 22.31 0.22 -4.48 16 8 C -0.03 -0.46 9.94 22.02 0.22 -0.24 16 9 C -0.20 -2.07 9.29 22.43 0.21 -1.86 16 10 C 0.26 3.81 6.67 38.60 0.26 4.07 16 11 N -0.73 -3.89 5.65 -342.50 -1.94 -5.83 16 12 C 0.16 -0.65 5.03 85.63 0.43 -0.22 16 13 C -0.08 0.25 5.26 -19.80 -0.10 0.15 16 14 C -0.03 0.05 9.68 22.24 0.22 0.26 16 15 C -0.11 -0.76 9.75 22.48 0.22 -0.54 16 16 C 0.32 4.65 9.80 22.83 0.22 4.87 16 17 O -0.75 -25.42 17.25 -127.47 -2.20 -27.62 16 18 O -0.75 -25.42 17.25 -127.47 -2.20 -27.62 16 19 C -0.11 -0.76 9.75 22.49 0.22 -0.54 16 20 C -0.03 0.05 9.68 22.24 0.22 0.26 16 21 C -0.17 -4.71 5.76 -21.16 -0.12 -4.83 16 22 C 0.14 4.70 10.75 85.39 0.92 5.61 16 23 N -0.50 -25.57 10.01 -184.21 -1.84 -27.41 16 24 H 0.13 6.22 7.60 -2.91 -0.02 6.19 16 25 H 0.13 2.99 8.06 -2.91 -0.02 2.97 16 26 H 0.16 1.11 8.06 -2.91 -0.02 1.08 16 27 H 0.17 0.06 6.69 -2.91 -0.02 0.04 16 28 H 0.41 2.38 6.62 -92.71 -0.61 1.76 16 29 H 0.11 -0.85 7.88 -2.39 -0.02 -0.86 16 30 H 0.11 -0.85 7.88 -2.39 -0.02 -0.87 16 31 H 0.21 -1.59 8.06 -2.91 -0.02 -1.61 16 32 H 0.17 1.52 7.77 -2.91 -0.02 1.50 16 33 H 0.33 10.05 8.90 -74.06 -0.66 9.39 16 34 H 0.33 10.05 8.90 -74.06 -0.66 9.39 16 35 H 0.17 1.53 7.77 -2.91 -0.02 1.50 16 36 H 0.21 -1.58 8.06 -2.91 -0.02 -1.60 16 37 H 0.19 4.27 6.48 -2.91 -0.02 4.25 16 Total: -1.00 -124.88 334.90 -5.67 -130.55 By element: Atomic # 1 Polarization: 35.32 SS G_CDS: -2.17 Total: 33.15 kcal Atomic # 6 Polarization: 30.91 SS G_CDS: 4.06 Total: 34.96 kcal Atomic # 7 Polarization: -29.46 SS G_CDS: -3.78 Total: -33.24 kcal Atomic # 8 Polarization: -161.64 SS G_CDS: -3.77 Total: -165.42 kcal Total: -124.88 -5.67 -130.55 kcal The number of atoms in the molecule is 37 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. REAL300018456114.mol2 38 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 155.324 kcal (2) G-P(sol) polarization free energy of solvation -124.876 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 30.448 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.669 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -130.545 kcal (6) G-S(sol) free energy of system = (1) + (5) 24.779 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds