Wall clock time and date at job start Mon Jan 13 2020 18:22:43 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 1.21292 * 1 3 3 C 1.50694 * 120.00750 * 2 1 4 4 C 1.53000 * 109.46803 * 0.02562 * 3 2 1 5 5 C 1.50697 * 109.47279 * 180.02562 * 4 3 2 6 6 C 1.38068 * 120.14298 * 264.99681 * 5 4 3 7 7 C 1.38396 * 120.06053 * 179.97438 * 6 5 4 8 8 C 1.38372 * 120.37744 * 0.02562 * 7 6 5 9 9 C 1.37972 * 120.07439 * 359.97214 * 8 7 6 10 10 C 1.39088 * 120.14866 * 84.71815 * 5 4 3 11 Xx 1.57028 * 132.97109 * 0.59598 * 10 5 4 12 11 O 1.42002 * 126.47537 * 359.40201 * 11 10 5 13 12 O 1.42106 * 107.04623 * 179.59545 * 11 10 5 14 13 C 1.42667 * 108.78146 * 359.80810 * 13 11 10 15 14 N 1.34781 * 119.99457 * 180.02562 * 2 1 3 16 15 C 1.40108 * 120.00101 * 355.37583 * 15 2 1 17 16 C 1.38846 * 120.01624 * 214.81269 * 16 15 2 18 17 C 1.38088 * 119.98559 * 179.72143 * 17 16 15 19 18 C 1.38718 * 120.01346 * 0.55040 * 18 17 16 20 19 O 1.35970 * 119.98347 * 179.70047 * 19 18 17 21 20 C 1.42897 * 117.00067 * 0.02704 * 20 19 18 22 21 C 1.50703 * 109.47429 * 179.97438 * 21 20 19 23 22 N 1.32100 * 126.53489 * 269.68831 * 22 21 20 24 23 N 1.28940 * 107.64466 * 179.86567 * 23 22 21 25 24 N 1.28794 * 108.88958 * 0.40021 * 24 23 22 26 25 N 1.28939 * 108.89025 * 359.74618 * 25 24 23 27 26 C 1.38719 * 120.03081 * 359.72627 * 19 18 17 28 27 C 1.38092 * 120.01500 * 359.97438 * 27 19 18 29 28 H 1.08995 * 109.47671 * 240.00483 * 3 2 1 30 29 H 1.09000 * 109.47163 * 120.00015 * 3 2 1 31 30 H 1.08995 * 109.47474 * 59.99862 * 4 3 2 32 31 H 1.09010 * 109.47412 * 299.99593 * 4 3 2 33 32 H 1.08003 * 119.96907 * 359.97438 * 6 5 4 34 33 H 1.07997 * 119.81329 * 180.02562 * 7 6 5 35 34 H 1.08000 * 119.95677 * 179.97438 * 8 7 6 36 35 H 0.96706 * 113.99650 * 180.19695 * 12 11 10 37 36 H 1.08998 * 109.50618 * 240.01284 * 14 13 11 38 37 H 1.09004 * 109.46479 * 119.96559 * 14 13 11 39 38 H 0.97001 * 119.99826 * 175.37461 * 15 2 1 40 39 H 1.08009 * 120.00593 * 359.97438 * 17 16 15 41 40 H 1.08001 * 119.99012 * 180.27625 * 18 17 16 42 41 H 1.09004 * 109.47369 * 299.99562 * 21 20 19 43 42 H 1.09000 * 109.47571 * 59.99823 * 21 20 19 44 43 H 1.08006 * 119.99201 * 179.97438 * 27 19 18 45 44 H 1.07994 * 120.00612 * 179.97438 * 28 27 19 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 1.2129 0.0000 0.0000 3 6 1.9666 1.3050 0.0000 4 6 0.9724 2.4679 0.0006 5 6 1.7260 3.7730 0.0000 6 6 1.9833 4.4256 1.1892 7 6 2.6760 5.6237 1.1867 8 6 3.1144 6.1760 -0.0039 9 6 2.8631 5.5329 -1.1984 10 6 2.1703 4.3225 -1.1980 11 8 1.4171 2.6852 -3.1691 12 8 2.7003 4.8505 -3.4857 13 6 3.2032 5.8711 -2.6250 14 7 1.8867 -1.1673 -0.0005 15 6 1.1895 -2.3787 0.0968 16 6 1.7452 -3.4463 0.7891 17 6 1.0550 -4.6380 0.8895 18 6 -0.1883 -4.7725 0.2891 19 8 -0.8647 -5.9483 0.3832 20 6 -0.2357 -7.0018 1.1156 21 6 -1.1268 -8.2171 1.1129 22 7 -2.0547 -8.5139 2.0050 23 7 -2.5960 -9.6290 1.6498 24 7 -2.0297 -10.0418 0.5692 25 7 -1.1250 -9.1916 0.2210 26 6 -0.7416 -3.7082 -0.4077 27 6 -0.0551 -2.5138 -0.5036 28 1 2.5932 1.3627 -0.8900 29 1 2.5932 1.3626 0.8900 30 1 0.3461 2.4101 0.8908 31 1 0.3454 2.4105 -0.8892 32 1 1.6438 4.0006 2.1223 33 1 2.8755 6.1306 2.1192 34 1 3.6540 7.1116 0.0020 35 1 1.4520 2.5789 -4.1297 36 1 2.7503 6.8265 -2.8899 37 1 4.2856 5.9386 -2.7354 38 1 2.8544 -1.1687 -0.0683 39 1 2.7154 -3.3432 1.2525 40 1 1.4852 -5.4670 1.4318 41 1 0.7181 -7.2492 0.6495 42 1 -0.0654 -6.6790 2.1426 43 1 -1.7094 -3.8137 -0.8752 44 1 -0.4858 -1.6855 -1.0464 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) 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 REAL300019713109.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:22:43 Heat of formation + Delta-G solvation = 115.284177 kcal Electronic energy + Delta-G solvation = -32249.697415 eV Core-core repulsion = 27403.210695 eV Total energy + Delta-G solvation = -4846.486721 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 367.146 amu Computer time = 4.95 seconds Orbital eigenvalues (eV) -43.54319 -41.77657 -41.14898 -40.60436 -38.50382 -36.52316 -35.54192 -35.06338 -33.07969 -33.04842 -32.98313 -32.06311 -31.95399 -31.40758 -29.66118 -28.03634 -26.74358 -26.10244 -24.15840 -23.32877 -23.14234 -22.72810 -22.14224 -21.77433 -21.19936 -19.37399 -18.67726 -18.28462 -17.46330 -17.19935 -17.07354 -16.73347 -16.54577 -16.37316 -16.08430 -15.91743 -15.82944 -15.58079 -15.45181 -15.20780 -14.79037 -14.57241 -14.51799 -14.40759 -14.18247 -14.06340 -13.86138 -13.81647 -13.52903 -13.43369 -13.10737 -12.89796 -12.49503 -12.21302 -12.19727 -11.94319 -11.49412 -11.42396 -11.12064 -10.90125 -10.88459 -10.84702 -10.82252 -10.56179 -10.24533 -10.04795 -10.02203 -9.93179 -8.77828 -6.87663 -2.89162 -0.56651 -0.33746 0.25600 0.29636 1.49765 1.52814 1.93885 1.99120 2.10739 2.67210 2.73478 2.75087 2.97031 3.29077 3.45264 3.51348 3.61600 3.80279 3.82244 3.89472 3.94492 3.94682 4.01439 4.06291 4.19214 4.28303 4.37628 4.42581 4.47226 4.47754 4.54630 4.56898 4.68375 4.83629 4.85418 4.95743 4.98417 5.00040 5.00357 5.09343 5.24809 5.30286 5.30626 5.39786 5.45327 5.52042 5.65110 5.83114 6.08725 6.28809 6.38355 6.42971 7.10449 8.83098 Molecular weight = 367.15amu Principal moments of inertia in cm(-1) A = 0.026013 B = 0.001434 C = 0.001398 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1076.107412 B =19527.871314 C =20021.945254 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.564 6.564 2 C 0.510 3.490 3 C -0.123 4.123 4 C -0.070 4.070 5 C -0.079 4.079 6 C -0.060 4.060 7 C -0.063 4.063 8 C -0.071 4.071 9 C -0.078 4.078 10 C 0.263 3.737 11 O -0.672 6.672 12 O -0.546 6.546 13 C 0.075 3.925 14 N -0.655 5.655 15 C 0.097 3.903 16 C -0.083 4.083 17 C -0.190 4.190 18 C 0.103 3.897 19 O -0.340 6.340 20 C 0.189 3.811 21 C 0.049 3.951 22 N -0.387 5.387 23 N -0.210 5.210 24 N -0.210 5.210 25 N -0.387 5.387 26 C -0.156 4.156 27 C -0.090 4.090 28 H 0.096 0.904 29 H 0.151 0.849 30 H 0.116 0.884 31 H 0.056 0.944 32 H 0.209 0.791 33 H 0.211 0.789 34 H 0.208 0.792 35 H 0.340 0.660 36 H 0.081 0.919 37 H 0.083 0.917 38 H 0.430 0.570 39 H 0.174 0.826 40 H 0.153 0.847 41 H 0.097 0.903 42 H 0.096 0.904 43 H 0.119 0.881 44 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.157 44.923 8.005 51.170 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 -0.443 6.443 2 C 0.299 3.701 3 C -0.162 4.162 4 C -0.108 4.108 5 C -0.079 4.079 6 C -0.077 4.077 7 C -0.080 4.080 8 C -0.088 4.088 9 C -0.079 4.079 10 C 0.254 3.746 11 O -0.503 6.503 12 O -0.492 6.492 13 C -0.007 4.007 14 N -0.303 5.303 15 C 0.003 3.997 16 C -0.103 4.103 17 C -0.209 4.209 18 C 0.057 3.943 19 O -0.253 6.253 20 C 0.112 3.888 21 C -0.233 4.233 22 N -0.253 5.253 23 N -0.202 5.202 24 N -0.202 5.202 25 N -0.253 5.253 26 C -0.175 4.175 27 C -0.110 4.110 28 H 0.115 0.885 29 H 0.169 0.831 30 H 0.134 0.866 31 H 0.075 0.925 32 H 0.226 0.774 33 H 0.227 0.773 34 H 0.224 0.776 35 H 0.175 0.825 36 H 0.099 0.901 37 H 0.101 0.899 38 H 0.269 0.731 39 H 0.191 0.809 40 H 0.171 0.829 41 H 0.114 0.886 42 H 0.114 0.886 43 H 0.137 0.863 44 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges 21.401 43.973 8.508 49.639 hybrid contribution 0.031 -0.586 -2.391 2.462 sum 21.433 43.388 6.117 48.778 Atomic orbital electron populations 1.90735 1.16078 1.87858 1.49585 1.21336 0.88018 0.86363 0.74340 1.21661 0.98727 0.88567 1.07245 1.20396 0.96886 0.88073 1.05438 1.20853 1.00343 1.00086 0.86668 1.21951 0.97543 0.94751 0.93419 1.22255 0.91842 0.93454 1.00427 1.21693 0.99283 1.01465 0.86396 1.22939 0.97206 0.88951 0.98816 1.30265 1.06974 0.87600 0.49756 1.93416 1.82556 1.50043 1.24301 1.95050 1.79997 1.40111 1.34073 1.20915 0.99834 0.94449 0.85460 1.43327 1.11477 1.02944 1.72508 1.17668 0.93985 0.87438 1.00579 1.20993 1.01541 0.90639 0.97086 1.21373 0.94234 1.00804 1.04479 1.19352 0.92524 0.85299 0.97131 1.86133 1.47158 1.20644 1.71316 1.20365 0.91882 0.79656 0.96916 1.25708 1.03050 1.00198 0.94347 1.74584 1.11016 1.11044 1.28631 1.77925 1.24480 1.07202 1.10611 1.77927 1.07326 1.24275 1.10706 1.74586 1.19479 1.03698 1.27523 1.20392 1.01786 0.91893 1.03428 1.20973 0.95325 0.95954 0.98755 0.88525 0.83139 0.86618 0.92540 0.77438 0.77253 0.77574 0.82508 0.90137 0.89932 0.73087 0.80881 0.82906 0.88556 0.88608 0.86270 0.85311 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 42. 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 -16.36 13.42 -3.07 -0.04 -16.41 16 2 C 0.51 9.80 7.67 87.65 0.67 10.47 16 3 C -0.12 -1.24 5.68 29.85 0.17 -1.07 16 4 C -0.07 -0.85 4.62 29.85 0.14 -0.71 16 5 C -0.08 -0.50 5.16 -19.70 -0.10 -0.60 16 6 C -0.06 0.29 9.69 22.27 0.22 0.51 16 7 C -0.06 0.58 10.04 22.34 0.22 0.80 16 8 C -0.07 0.34 10.04 22.24 0.22 0.56 16 9 C -0.08 -0.58 6.31 -19.69 -0.12 -0.71 16 10 C 0.26 3.74 9.97 22.77 0.23 3.97 16 11 O -0.67 -23.69 17.75 -128.58 -2.28 -25.97 16 12 O -0.55 -17.02 15.05 -128.58 -1.94 -18.96 16 13 C 0.07 1.16 7.74 71.18 0.55 1.71 16 14 N -0.66 -10.72 5.34 -303.40 -1.62 -12.34 16 15 C 0.10 2.31 6.30 38.11 0.24 2.55 16 16 C -0.08 -1.70 9.96 22.38 0.22 -1.48 16 17 C -0.19 -5.12 9.03 22.35 0.20 -4.91 16 18 C 0.10 3.68 6.69 22.50 0.15 3.83 16 19 O -0.34 -15.10 10.12 -93.22 -0.94 -16.04 16 20 C 0.19 8.12 5.36 71.24 0.38 8.50 16 21 C 0.05 2.82 7.99 138.59 1.11 3.93 16 22 N -0.39 -24.08 12.43 -51.29 -0.64 -24.71 16 23 N -0.21 -13.75 13.47 37.02 0.50 -13.25 16 24 N -0.21 -13.77 13.47 37.02 0.50 -13.27 16 25 N -0.39 -24.11 12.43 -51.29 -0.64 -24.75 16 26 C -0.16 -5.46 9.98 22.35 0.22 -5.23 16 27 C -0.09 -2.79 8.69 22.38 0.19 -2.59 16 28 H 0.10 1.21 8.14 -2.39 -0.02 1.19 16 29 H 0.15 -0.01 8.14 -2.39 -0.02 -0.03 16 30 H 0.12 0.98 8.01 -2.39 -0.02 0.96 16 31 H 0.06 1.29 7.30 -2.38 -0.02 1.27 16 32 H 0.21 -2.43 8.06 -2.91 -0.02 -2.45 16 33 H 0.21 -3.70 8.06 -2.91 -0.02 -3.73 16 34 H 0.21 -2.49 8.06 -2.91 -0.02 -2.51 16 35 H 0.34 11.22 9.30 -74.05 -0.69 10.53 16 36 H 0.08 0.99 8.14 -2.39 -0.02 0.98 16 37 H 0.08 0.96 8.14 -2.39 -0.02 0.94 16 38 H 0.43 3.33 8.82 -92.71 -0.82 2.51 16 39 H 0.17 1.93 8.06 -2.91 -0.02 1.91 16 40 H 0.15 3.51 6.29 -2.91 -0.02 3.49 16 41 H 0.10 3.56 7.66 -2.38 -0.02 3.55 16 42 H 0.10 3.55 7.66 -2.39 -0.02 3.53 16 43 H 0.12 4.31 8.06 -2.91 -0.02 4.28 16 44 H 0.13 4.30 6.22 -2.91 -0.02 4.28 16 Total: -1.00 -111.51 388.51 -3.99 -115.50 By element: Atomic # 1 Polarization: 32.51 SS G_CDS: -1.81 Total: 30.70 kcal Atomic # 6 Polarization: 14.59 SS G_CDS: 4.92 Total: 19.51 kcal Atomic # 7 Polarization: -86.43 SS G_CDS: -1.90 Total: -88.33 kcal Atomic # 8 Polarization: -72.18 SS G_CDS: -5.20 Total: -77.38 kcal Total: -111.51 -3.99 -115.50 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. REAL300019713109.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 230.784 kcal (2) G-P(sol) polarization free energy of solvation -111.506 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 119.278 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.994 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.500 kcal (6) G-S(sol) free energy of system = (1) + (5) 115.284 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.95 seconds