Wall clock time and date at job start Mon Jan 13 2020 22:27:42 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 1.21921 * 1 3 3 O 1.21929 * 119.99979 * 2 1 4 4 C 1.50699 * 120.00233 * 179.73636 * 2 1 3 5 5 C 1.52999 * 109.46979 * 259.99884 * 4 2 1 6 6 C 1.53004 * 109.47182 * 179.97438 * 5 4 2 7 7 C 1.53003 * 109.46986 * 59.99785 * 6 5 4 8 8 C 1.50694 * 109.47090 * 180.02562 * 7 6 5 9 9 O 1.21279 * 120.00350 * 95.36500 * 8 7 6 10 10 N 1.34776 * 119.99910 * 275.37060 * 8 7 6 11 11 C 1.46889 * 120.47653 * 4.92857 * 10 8 7 12 12 C 1.52883 * 109.00516 * 235.46823 * 11 10 8 13 13 C 1.52759 * 109.16897 * 307.67973 * 12 11 10 14 14 C 1.53395 * 113.52886 * 188.77654 * 13 12 11 15 15 C 1.53847 * 86.98163 * 139.78341 * 14 13 12 16 16 C 1.52998 * 113.67729 * 220.26620 * 15 14 13 17 Xx 1.56998 * 109.47145 * 272.59830 * 16 15 14 18 17 O 1.42004 * 120.00126 * 149.99981 * 17 16 15 19 18 O 1.42003 * 120.00257 * 330.00001 * 17 16 15 20 19 C 1.53423 * 113.47631 * 286.61435 * 13 12 11 21 20 C 1.52762 * 113.00580 * 57.64096 * 13 12 11 22 21 C 1.46892 * 120.47843 * 185.21217 * 10 8 7 23 22 C 1.52999 * 109.46961 * 300.00123 * 7 6 5 24 23 C 1.52992 * 109.47697 * 139.99350 * 4 2 1 25 24 H 1.09001 * 109.47044 * 19.99075 * 4 2 1 26 25 H 1.09007 * 109.46977 * 299.99596 * 5 4 2 27 26 H 1.08996 * 109.47491 * 59.99324 * 5 4 2 28 27 H 1.08995 * 109.46889 * 299.99619 * 6 5 4 29 28 H 1.08995 * 109.46860 * 179.97438 * 6 5 4 30 29 H 1.09007 * 109.47103 * 60.00063 * 7 6 5 31 30 H 1.08999 * 109.58459 * 355.29072 * 11 10 8 32 31 H 1.08999 * 109.58247 * 115.72270 * 11 10 8 33 32 H 1.08999 * 109.60043 * 187.71121 * 12 11 10 34 33 H 1.08994 * 109.40334 * 67.52389 * 12 11 10 35 34 H 1.08996 * 113.62771 * 254.30720 * 14 13 12 36 35 H 1.09002 * 113.63063 * 25.25563 * 14 13 12 37 36 H 1.08997 * 113.60590 * 89.40638 * 15 14 13 38 37 H 1.09004 * 109.47405 * 32.60140 * 16 15 14 39 38 H 1.09004 * 109.47189 * 152.60183 * 16 15 14 40 39 H 0.96697 * 113.99741 * 180.02562 * 18 17 16 41 40 H 0.96692 * 114.00122 * 179.97438 * 19 17 16 42 41 H 1.09000 * 113.63368 * 334.68324 * 20 13 12 43 42 H 1.08994 * 113.63494 * 105.56053 * 20 13 12 44 43 H 1.09005 * 109.53142 * 182.34922 * 21 13 12 45 44 H 1.08999 * 109.52808 * 62.13105 * 21 13 12 46 45 H 1.09000 * 109.58454 * 244.28491 * 22 10 8 47 46 H 1.09004 * 109.57888 * 4.56638 * 22 10 8 48 47 H 1.09003 * 109.47235 * 299.99419 * 23 7 6 49 48 H 1.09006 * 109.46926 * 180.02562 * 23 7 6 50 49 H 1.08999 * 109.47190 * 300.00337 * 24 4 2 51 50 H 1.09001 * 109.47098 * 59.99758 * 24 4 2 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3050 0.0060 5 6 2.4447 -1.6149 1.4280 6 6 3.2092 -2.9402 1.4343 7 6 4.4211 -2.8342 0.5064 8 6 5.1738 -4.1397 0.5120 9 8 4.9594 -4.9671 -0.3484 10 7 6.0852 -4.3880 1.4734 11 6 6.2764 -3.4420 2.5808 12 6 7.7479 -3.0310 2.6360 13 6 8.6183 -4.2859 2.6682 14 6 10.1003 -3.9965 2.9385 15 6 10.0967 -5.2459 3.8362 16 6 10.8999 -5.0771 5.1274 17 8 13.4328 -4.8260 5.6093 18 8 12.7265 -6.4239 3.8781 19 6 8.5859 -5.0179 4.0162 20 6 8.3851 -5.2052 1.4706 21 6 6.9058 -5.6053 1.4256 22 6 3.9491 -2.5244 -0.9156 23 6 3.1846 -1.1986 -0.9218 24 1 1.3181 -2.1042 -0.3417 25 1 3.0994 -0.8157 1.7758 26 1 1.5814 -1.6907 2.0890 27 1 2.5542 -3.7391 1.0868 28 1 3.5458 -3.1606 2.4473 29 1 5.0762 -2.0352 0.8540 30 1 5.6579 -2.5594 2.4183 31 1 5.9973 -3.9185 3.5206 32 1 7.9288 -2.4389 3.5331 33 1 7.9923 -2.4406 1.7530 34 1 10.7325 -4.0944 2.0561 35 1 10.2719 -3.0678 3.4828 36 1 10.3389 -6.1661 3.3045 37 1 10.8388 -4.0410 5.4605 38 1 10.4911 -5.7311 5.8977 39 1 14.3231 -5.1224 5.3761 40 1 13.6749 -6.5889 3.7872 41 1 8.3389 -4.3716 4.8585 42 1 7.9991 -5.9363 4.0007 43 1 9.0014 -6.0986 1.5715 44 1 8.6490 -4.6810 0.5521 45 1 6.6720 -6.2375 2.2822 46 1 6.6999 -6.1486 0.5033 47 1 3.2942 -3.3234 -1.2633 48 1 4.8125 -2.4493 -1.5768 49 1 2.8484 -0.9779 -1.9348 50 1 3.8393 -0.3995 -0.5741 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850802.mol2 51 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 22:27:42 Heat of formation + Delta-G solvation = -133.355720 kcal Electronic energy + Delta-G solvation = -31074.575426 eV Core-core repulsion = 26719.524589 eV Total energy + Delta-G solvation = -4355.050837 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 1.61 seconds Orbital eigenvalues (eV) -42.09983 -41.02662 -39.97115 -37.94846 -37.12668 -34.89268 -33.21397 -32.79738 -32.44133 -32.19868 -31.79633 -31.51050 -28.79424 -26.96616 -25.78348 -24.71268 -23.88541 -23.58702 -21.92303 -21.21974 -20.21093 -19.90427 -18.97040 -17.99812 -17.18064 -16.74545 -16.67670 -16.44504 -15.96388 -15.72381 -15.67383 -15.51970 -15.40529 -15.13466 -15.07505 -14.83656 -14.75719 -14.61310 -14.16501 -13.99552 -13.93348 -13.45412 -13.26552 -13.18180 -13.00727 -12.94389 -12.64405 -12.40826 -12.29988 -12.17991 -12.08697 -12.04648 -11.45806 -11.43700 -11.31684 -11.13677 -11.07371 -10.94360 -10.85451 -10.61875 -10.37639 -10.28102 -9.92850 -9.59039 -9.40571 -6.33971 -1.84101 1.58358 2.00425 2.86308 3.01800 3.10847 3.20880 3.41623 3.42550 3.53932 3.67243 3.74434 3.76557 3.83859 3.93362 4.04954 4.15541 4.19272 4.27519 4.32552 4.39177 4.43699 4.44768 4.47996 4.50758 4.56208 4.62518 4.66653 4.68924 4.75888 4.82682 4.88222 4.88430 4.96771 4.99035 5.02401 5.07901 5.09393 5.12027 5.15633 5.18496 5.19723 5.37217 5.40618 5.41523 5.49804 5.64536 6.37710 6.59964 6.77619 7.17695 8.01401 8.34699 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.025090 B = 0.002504 C = 0.002393 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1115.712231 B =11179.985124 C =11695.583263 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.752 6.752 2 C 0.472 3.528 3 O -0.731 6.731 4 C -0.144 4.144 5 C -0.088 4.088 6 C -0.088 4.088 7 C -0.099 4.099 8 C 0.524 3.476 9 O -0.584 6.584 10 N -0.605 5.605 11 C 0.091 3.909 12 C -0.117 4.117 13 C -0.074 4.074 14 C -0.131 4.131 15 C -0.173 4.173 16 C 0.399 3.601 17 O -0.793 6.793 18 O -0.761 6.761 19 C -0.074 4.074 20 C -0.109 4.109 21 C 0.110 3.890 22 C -0.089 4.089 23 C -0.087 4.087 24 H 0.054 0.946 25 H 0.066 0.934 26 H 0.053 0.947 27 H 0.057 0.943 28 H 0.104 0.896 29 H 0.114 0.886 30 H 0.091 0.909 31 H 0.104 0.896 32 H 0.116 0.884 33 H 0.057 0.943 34 H 0.058 0.942 35 H 0.117 0.883 36 H 0.125 0.875 37 H 0.178 0.822 38 H 0.185 0.815 39 H 0.323 0.677 40 H 0.324 0.676 41 H 0.142 0.858 42 H 0.110 0.890 43 H 0.086 0.914 44 H 0.052 0.948 45 H 0.093 0.907 46 H 0.064 0.936 47 H 0.056 0.944 48 H 0.070 0.930 49 H 0.038 0.962 50 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.261 -15.528 15.142 29.680 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 -0.672 6.672 2 C 0.312 3.688 3 O -0.649 6.649 4 C -0.165 4.165 5 C -0.126 4.126 6 C -0.126 4.126 7 C -0.120 4.120 8 C 0.313 3.687 9 O -0.464 6.464 10 N -0.337 5.337 11 C -0.030 4.030 12 C -0.155 4.155 13 C -0.074 4.074 14 C -0.168 4.168 15 C -0.190 4.190 16 C 0.361 3.639 17 O -0.625 6.625 18 O -0.592 6.592 19 C -0.111 4.111 20 C -0.147 4.147 21 C -0.012 4.012 22 C -0.127 4.127 23 C -0.124 4.124 24 H 0.073 0.927 25 H 0.085 0.915 26 H 0.072 0.928 27 H 0.076 0.924 28 H 0.123 0.877 29 H 0.132 0.868 30 H 0.109 0.891 31 H 0.122 0.878 32 H 0.134 0.866 33 H 0.076 0.924 34 H 0.077 0.923 35 H 0.135 0.865 36 H 0.143 0.857 37 H 0.196 0.804 38 H 0.203 0.797 39 H 0.157 0.843 40 H 0.157 0.843 41 H 0.160 0.840 42 H 0.128 0.872 43 H 0.105 0.895 44 H 0.071 0.929 45 H 0.111 0.889 46 H 0.083 0.917 47 H 0.075 0.925 48 H 0.088 0.912 49 H 0.057 0.943 50 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 18.441 -15.240 14.968 28.220 hybrid contribution 1.548 -0.374 -1.279 2.043 sum 19.989 -15.614 13.689 28.823 Atomic orbital electron populations 1.90563 1.20933 1.91838 1.63843 1.19343 0.85833 0.88973 0.74625 1.90538 1.74216 1.37206 1.62917 1.21960 0.97802 0.97851 0.98842 1.21216 0.99581 0.98035 0.93743 1.21407 0.94870 0.96243 1.00067 1.21321 0.97768 0.95441 0.97503 1.20734 0.79477 0.88084 0.80397 1.90658 1.66893 1.49134 1.39687 1.48148 1.36944 1.23516 1.25119 1.22120 0.97942 0.93347 0.89628 1.21853 0.92900 0.96260 1.04499 1.21377 0.95375 0.95984 0.94700 1.23338 0.95713 0.97415 1.00306 1.24106 0.94642 1.03392 0.96904 1.33031 0.27057 1.05034 0.98787 1.93364 1.27354 1.71794 1.69992 1.93388 1.22290 1.73283 1.70284 1.23400 0.85297 1.03712 0.98660 1.21676 0.95263 0.99978 0.97753 1.21643 0.89780 0.86429 1.03309 1.21287 0.99624 0.95913 0.95848 1.21203 0.95774 0.97687 0.97776 0.92706 0.91530 0.92835 0.92439 0.87723 0.86794 0.89112 0.87815 0.86615 0.92397 0.92314 0.86468 0.85716 0.80421 0.79713 0.84337 0.84254 0.84022 0.87198 0.89507 0.92914 0.88855 0.91731 0.92488 0.91159 0.94286 0.91912 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.75 -56.35 18.00 19.05 0.34 -56.01 16 2 C 0.47 31.49 6.99 71.24 0.50 31.99 16 3 O -0.73 -52.24 17.29 19.03 0.33 -51.91 16 4 C -0.14 -7.07 2.58 -11.54 -0.03 -7.10 16 5 C -0.09 -3.32 5.19 30.59 0.16 -3.16 16 6 C -0.09 -2.34 4.98 30.60 0.15 -2.18 16 7 C -0.10 -2.55 1.66 -11.54 -0.02 -2.57 16 8 C 0.52 12.80 6.80 87.66 0.60 13.40 16 9 O -0.58 -19.36 15.50 -3.03 -0.05 -19.41 16 10 N -0.60 -8.87 2.95 -819.46 -2.42 -11.28 16 11 C 0.09 0.60 5.67 86.27 0.49 1.09 16 12 C -0.12 -0.33 5.24 30.48 0.16 -0.17 16 13 C -0.07 -0.12 0.76 -52.07 -0.04 -0.16 16 14 C -0.13 -0.32 6.78 31.01 0.21 -0.11 16 15 C -0.17 0.06 3.39 -10.22 -0.03 0.03 16 16 C 0.40 -0.39 9.38 71.98 0.68 0.29 16 17 O -0.79 -23.39 17.78 -127.47 -2.27 -25.66 16 18 O -0.76 -21.07 16.65 -127.47 -2.12 -23.19 16 19 C -0.07 0.45 6.42 31.02 0.20 0.65 16 20 C -0.11 -0.87 5.20 30.62 0.16 -0.71 16 21 C 0.11 1.30 6.28 86.41 0.54 1.85 16 22 C -0.09 -2.93 4.73 30.61 0.14 -2.78 16 23 C -0.09 -3.65 4.93 30.60 0.15 -3.50 16 24 H 0.05 2.72 8.14 -2.39 -0.02 2.70 16 25 H 0.07 2.46 8.14 -2.38 -0.02 2.44 16 26 H 0.05 2.08 8.14 -2.39 -0.02 2.06 16 27 H 0.06 1.67 8.14 -2.39 -0.02 1.65 16 28 H 0.10 1.88 7.27 -2.39 -0.02 1.86 16 29 H 0.11 2.45 6.53 -2.38 -0.02 2.43 16 30 H 0.09 0.80 4.99 -2.39 -0.01 0.79 16 31 H 0.10 0.10 8.05 -2.39 -0.02 0.08 16 32 H 0.12 -0.36 8.12 -2.39 -0.02 -0.38 16 33 H 0.06 0.45 8.14 -2.39 -0.02 0.43 16 34 H 0.06 0.53 8.09 -2.39 -0.02 0.51 16 35 H 0.12 -0.17 7.85 -2.39 -0.02 -0.19 16 36 H 0.13 0.74 6.95 -2.39 -0.02 0.72 16 37 H 0.18 -1.52 7.85 -2.39 -0.02 -1.54 16 38 H 0.19 -1.93 8.14 -2.38 -0.02 -1.95 16 39 H 0.32 9.05 8.90 -74.06 -0.66 8.39 16 40 H 0.32 8.69 8.90 -74.06 -0.66 8.03 16 41 H 0.14 -1.88 8.03 -2.39 -0.02 -1.90 16 42 H 0.11 -0.74 7.32 -2.39 -0.02 -0.76 16 43 H 0.09 0.58 7.30 -2.38 -0.02 0.56 16 44 H 0.05 0.69 8.14 -2.39 -0.02 0.67 16 45 H 0.09 0.61 7.41 -2.39 -0.02 0.60 16 46 H 0.06 1.20 7.00 -2.38 -0.02 1.19 16 47 H 0.06 2.03 7.87 -2.39 -0.02 2.01 16 48 H 0.07 2.14 8.14 -2.38 -0.02 2.12 16 49 H 0.04 1.73 8.14 -2.39 -0.02 1.71 16 50 H 0.06 2.69 7.87 -2.39 -0.02 2.67 16 Total: -1.00 -119.77 384.75 -3.94 -123.72 By element: Atomic # 1 Polarization: 38.67 SS G_CDS: -1.78 Total: 36.89 kcal Atomic # 6 Polarization: 22.83 SS G_CDS: 4.01 Total: 26.85 kcal Atomic # 7 Polarization: -8.87 SS G_CDS: -2.42 Total: -11.28 kcal Atomic # 8 Polarization: -172.41 SS G_CDS: -3.76 Total: -176.17 kcal Total: -119.77 -3.94 -123.72 kcal The number of atoms in the molecule is 50 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. REAL300009850802.mol2 51 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 -9.636 kcal (2) G-P(sol) polarization free energy of solvation -119.775 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -129.411 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.945 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.719 kcal (6) G-S(sol) free energy of system = (1) + (5) -133.356 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.61 seconds