Wall clock time and date at job start Mon Jan 13 2020 22:27:23 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 1.21927 * 1 3 3 O 1.21920 * 119.99921 * 2 1 4 4 C 1.50694 * 120.00045 * 179.97438 * 2 1 3 5 5 C 1.50697 * 110.36184 * 304.24272 * 4 2 1 6 6 O 1.21282 * 119.99877 * 117.59868 * 5 4 2 7 7 N 1.34775 * 119.99842 * 297.60196 * 5 4 2 8 8 C 1.46882 * 120.47826 * 5.07783 * 7 5 4 9 9 C 1.52878 * 109.00591 * 235.46375 * 8 7 5 10 10 C 1.52753 * 109.16786 * 307.68119 * 9 8 7 11 11 C 1.53395 * 113.52551 * 188.77224 * 10 9 8 12 12 C 1.53851 * 86.98117 * 139.77976 * 11 10 9 13 13 C 1.53000 * 113.68465 * 220.26696 * 12 11 10 14 Xx 1.56998 * 109.46770 * 272.60140 * 13 12 11 15 14 O 1.42008 * 120.00084 * 150.00030 * 14 13 12 16 15 O 1.42006 * 120.00460 * 329.99481 * 14 13 12 17 16 C 1.53429 * 113.47717 * 286.60589 * 10 9 8 18 17 C 1.52754 * 113.00813 * 57.64044 * 10 9 8 19 18 C 1.46882 * 120.47449 * 185.35495 * 7 5 4 20 19 C 1.54584 * 110.40132 * 66.57184 * 4 2 1 21 20 C 1.55926 * 104.74993 * 118.85059 * 20 4 2 22 21 C 1.56157 * 104.39087 * 70.18912 * 21 20 4 23 22 C 1.54584 * 104.72540 * 289.82878 * 22 21 20 24 23 C 1.55928 * 104.64107 * 359.97438 * 23 22 21 25 24 C 1.56945 * 100.65550 * 326.22565 * 24 23 22 26 25 H 1.09002 * 109.58558 * 355.28533 * 8 7 5 27 26 H 1.08998 * 109.59104 * 115.71669 * 8 7 5 28 27 H 1.09000 * 109.60356 * 187.71037 * 9 8 7 29 28 H 1.09001 * 109.40007 * 67.52187 * 9 8 7 30 29 H 1.08994 * 113.63273 * 254.30022 * 11 10 9 31 30 H 1.09001 * 113.63396 * 25.25980 * 11 10 9 32 31 H 1.09001 * 113.60195 * 89.40631 * 12 11 10 33 32 H 1.08995 * 109.46979 * 32.59803 * 13 12 11 34 33 H 1.08994 * 109.47059 * 152.59946 * 13 12 11 35 34 H 0.96695 * 113.99899 * 179.97438 * 15 14 13 36 35 H 0.96692 * 113.99938 * 180.02562 * 16 14 13 37 36 H 1.08994 * 113.63135 * 334.69463 * 17 10 9 38 37 H 1.09001 * 113.62597 * 105.64786 * 17 10 9 39 38 H 1.09005 * 109.52987 * 182.34975 * 18 10 9 40 39 H 1.08997 * 109.53581 * 62.13121 * 18 10 9 41 40 H 1.08999 * 109.58838 * 244.28897 * 19 7 5 42 41 H 1.09006 * 109.58745 * 4.56864 * 19 7 5 43 42 H 1.09001 * 110.39912 * 237.69747 * 20 4 2 44 43 H 1.09002 * 110.40293 * 359.97438 * 20 4 2 45 44 H 1.08996 * 115.92079 * 199.21951 * 21 20 4 46 45 H 1.08996 * 110.37159 * 171.00428 * 22 21 20 47 46 H 1.09005 * 110.45337 * 48.69032 * 22 21 20 48 47 H 1.08995 * 110.39891 * 241.20162 * 23 22 21 49 48 H 1.08995 * 110.50314 * 118.83617 * 23 22 21 50 49 H 1.09003 * 115.91864 * 199.15600 * 24 23 22 51 50 H 1.08994 * 112.03098 * 170.30934 * 25 24 23 52 51 H 1.09003 * 112.02137 * 296.82413 * 25 24 23 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3050 0.0006 5 6 1.5464 -2.1561 1.1689 6 8 1.0191 -3.2311 0.9756 7 7 1.7511 -1.7227 2.4285 8 6 2.2861 -0.3773 2.6757 9 6 3.5442 -0.4922 3.5367 10 6 3.2289 -1.3268 4.7766 11 6 4.3572 -1.3298 5.8158 12 6 3.2591 -1.2303 6.8888 13 6 3.6088 -0.2853 8.0402 14 8 5.3602 -0.3988 9.9456 15 8 4.1681 -2.4605 9.3312 16 6 2.3713 -0.5853 5.8105 17 6 2.7061 -2.7220 4.4401 18 6 1.4481 -2.5912 3.5736 19 6 1.7433 -2.0604 -1.3285 20 6 3.1622 -2.1887 -1.9623 21 6 3.9049 -3.2128 -1.0468 22 6 4.1344 -2.4575 0.2823 23 6 3.5104 -1.0480 0.0474 24 6 3.8175 -0.8452 -1.4783 25 1 2.5368 0.0964 1.7265 26 1 1.5414 0.2216 3.1999 27 1 3.8717 0.5021 3.8402 28 1 4.3332 -0.9774 2.9620 29 1 4.9175 -2.2641 5.8496 30 1 4.9999 -0.4509 5.7656 31 1 2.8952 -2.1987 7.2319 32 1 4.2223 0.5335 7.6646 33 1 2.6920 0.1161 8.4719 34 1 5.7982 -0.9661 10.5946 35 1 4.7041 -2.8583 10.0307 36 1 2.4650 0.4993 5.7588 37 1 1.3347 -0.9210 5.8397 38 1 2.4609 -3.2512 5.3611 39 1 3.4695 -3.2752 3.8931 40 1 0.6428 -2.1519 4.1624 41 1 1.1442 -3.5750 3.2158 42 1 1.3221 -3.0473 -1.1368 43 1 1.0851 -1.4879 -1.9822 44 1 3.1892 -2.3943 -3.0323 45 1 4.8584 -3.4974 -1.4917 46 1 3.2857 -4.0944 -0.8809 47 1 5.2007 -2.3708 0.4908 48 1 3.6277 -2.9658 1.1026 49 1 3.8415 -0.2613 0.7254 50 1 3.3066 0.0271 -1.8858 51 1 4.8885 -0.8167 -1.6794 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300009850801.mol2 52 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 22:27:23 Heat of formation + Delta-G solvation = -95.091089 kcal Electronic energy + Delta-G solvation = -34856.461883 eV Core-core repulsion = 30374.844184 eV Total energy + Delta-G solvation = -4481.617698 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.212 amu Computer time = 1.63 seconds Orbital eigenvalues (eV) -42.74945 -41.54057 -39.47670 -38.93616 -37.17515 -34.91210 -33.07517 -32.75524 -32.46688 -32.18633 -31.51423 -30.30385 -28.98283 -28.49677 -26.99984 -24.95966 -24.77129 -23.77499 -22.06618 -21.37725 -20.97369 -20.47768 -19.57270 -18.68500 -17.77798 -17.51107 -17.03520 -16.78499 -16.64815 -15.85912 -15.78515 -15.61053 -15.43409 -15.32291 -15.31812 -15.14172 -14.77859 -14.62616 -14.55279 -14.06837 -13.95641 -13.53375 -13.49395 -13.37365 -13.21771 -12.97270 -12.48677 -12.41131 -12.33202 -12.20042 -12.12424 -11.98712 -11.89598 -11.75477 -11.50137 -11.45824 -11.32026 -11.18767 -11.13936 -10.92718 -10.83379 -10.58705 -10.29867 -10.16926 -9.90606 -9.64001 -9.40832 -6.31607 -1.88079 1.63162 2.06232 2.84553 2.92259 3.07359 3.18496 3.39488 3.47482 3.52354 3.55320 3.65290 3.68714 3.77748 3.90190 3.96970 4.10410 4.11639 4.23116 4.24450 4.30018 4.38915 4.41476 4.45989 4.50135 4.52361 4.53320 4.59612 4.64084 4.67397 4.71125 4.81061 4.90981 4.93009 4.95281 4.98668 5.04007 5.08096 5.09586 5.09618 5.10432 5.15647 5.22625 5.25882 5.33026 5.34730 5.40340 5.50710 5.70630 6.35236 6.63616 6.81280 7.18253 7.97367 8.34876 Molecular weight = 337.21amu Principal moments of inertia in cm(-1) A = 0.018627 B = 0.003468 C = 0.003387 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1502.815482 B = 8071.188989 C = 8264.426172 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.742 6.742 2 C 0.507 3.493 3 O -0.700 6.700 4 C -0.148 4.148 5 C 0.549 3.451 6 O -0.589 6.589 7 N -0.604 5.604 8 C 0.079 3.921 9 C -0.105 4.105 10 C -0.077 4.077 11 C -0.118 4.118 12 C -0.166 4.166 13 C 0.403 3.597 14 O -0.793 6.793 15 O -0.758 6.758 16 C -0.085 4.085 17 C -0.099 4.099 18 C 0.105 3.895 19 C -0.100 4.100 20 C -0.097 4.097 21 C -0.110 4.110 22 C -0.117 4.117 23 C -0.065 4.065 24 C -0.113 4.113 25 H 0.093 0.907 26 H 0.056 0.944 27 H 0.108 0.892 28 H 0.071 0.929 29 H 0.072 0.928 30 H 0.120 0.880 31 H 0.131 0.869 32 H 0.180 0.820 33 H 0.183 0.817 34 H 0.323 0.677 35 H 0.324 0.676 36 H 0.132 0.868 37 H 0.099 0.901 38 H 0.097 0.903 39 H 0.065 0.935 40 H 0.074 0.926 41 H 0.069 0.931 42 H 0.066 0.934 43 H 0.027 0.973 44 H 0.121 0.879 45 H 0.096 0.904 46 H 0.049 0.951 47 H 0.095 0.905 48 H 0.044 0.956 49 H 0.105 0.895 50 H 0.041 0.959 51 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.005 -2.121 8.785 13.482 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 -0.660 6.660 2 C 0.345 3.655 3 O -0.616 6.616 4 C -0.153 4.153 5 C 0.340 3.660 6 O -0.471 6.471 7 N -0.336 5.336 8 C -0.043 4.043 9 C -0.143 4.143 10 C -0.077 4.077 11 C -0.155 4.155 12 C -0.184 4.184 13 C 0.365 3.635 14 O -0.624 6.624 15 O -0.590 6.590 16 C -0.122 4.122 17 C -0.137 4.137 18 C -0.016 4.016 19 C -0.138 4.138 20 C -0.115 4.115 21 C -0.147 4.147 22 C -0.155 4.155 23 C -0.084 4.084 24 C -0.150 4.150 25 H 0.111 0.889 26 H 0.075 0.925 27 H 0.127 0.873 28 H 0.090 0.910 29 H 0.091 0.909 30 H 0.138 0.862 31 H 0.148 0.852 32 H 0.197 0.803 33 H 0.201 0.799 34 H 0.157 0.843 35 H 0.158 0.842 36 H 0.150 0.850 37 H 0.117 0.883 38 H 0.115 0.885 39 H 0.084 0.916 40 H 0.092 0.908 41 H 0.087 0.913 42 H 0.085 0.915 43 H 0.046 0.954 44 H 0.139 0.861 45 H 0.114 0.886 46 H 0.068 0.932 47 H 0.113 0.887 48 H 0.063 0.937 49 H 0.123 0.877 50 H 0.060 0.940 51 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges 8.704 -1.533 7.601 11.657 hybrid contribution -0.115 -1.152 0.996 1.527 sum 8.590 -2.685 8.597 12.446 Atomic orbital electron populations 1.90639 1.20634 1.91159 1.63568 1.18258 0.85382 0.87045 0.74838 1.90567 1.73709 1.34982 1.62391 1.22969 0.99773 0.98116 0.94450 1.20214 0.75946 0.85103 0.84776 1.90496 1.45697 1.25320 1.85557 1.47933 1.64328 1.16502 1.04832 1.22240 0.96639 0.82326 1.03113 1.21783 0.95680 1.01802 0.95024 1.21404 0.97514 0.95078 0.93708 1.23279 0.95500 1.05114 0.91643 1.24021 1.00671 1.03361 0.90363 1.32991 0.87637 0.80303 0.62589 1.93383 1.69955 1.39021 1.60088 1.93408 1.64900 1.43823 1.56824 1.23373 0.98734 1.02723 0.87329 1.21639 0.96100 0.96163 0.99808 1.21705 0.98463 0.94847 0.86625 1.22448 0.98561 0.99026 0.93757 1.23745 0.92318 0.96069 0.99336 1.22582 1.00637 0.96658 0.94817 1.22693 1.01348 0.94037 0.97404 1.23447 0.89384 0.97249 0.98283 1.23500 1.01045 0.96164 0.94334 0.88924 0.92550 0.87329 0.91019 0.90910 0.86215 0.85180 0.80271 0.79920 0.84349 0.84205 0.84981 0.88268 0.88514 0.91628 0.90763 0.91293 0.91543 0.95427 0.86088 0.88587 0.93248 0.88667 0.93736 0.87743 0.94041 0.87883 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.74 -52.75 17.81 19.03 0.34 -52.42 16 2 C 0.51 30.92 4.68 71.23 0.33 31.26 16 3 O -0.70 -43.85 15.22 19.06 0.29 -43.56 16 4 C -0.15 -7.09 0.27 -52.11 -0.01 -7.11 16 5 C 0.55 25.46 4.18 87.66 0.37 25.82 16 6 O -0.59 -29.98 14.69 -3.04 -0.04 -30.02 16 7 N -0.60 -22.13 2.91 -819.49 -2.39 -24.51 16 8 C 0.08 2.57 4.96 86.27 0.43 3.00 16 9 C -0.11 -1.99 5.13 30.47 0.16 -1.84 16 10 C -0.08 -1.03 0.76 -52.07 -0.04 -1.07 16 11 C -0.12 -1.12 6.78 31.01 0.21 -0.91 16 12 C -0.17 -1.21 3.39 -10.22 -0.03 -1.24 16 13 C 0.40 2.13 9.38 71.98 0.68 2.80 16 14 O -0.79 -26.09 17.78 -127.47 -2.27 -28.36 16 15 O -0.76 -23.70 16.65 -127.47 -2.12 -25.82 16 16 C -0.08 -0.56 6.42 31.02 0.20 -0.36 16 17 C -0.10 -1.85 5.20 30.62 0.16 -1.69 16 18 C 0.11 2.97 6.28 86.41 0.54 3.51 16 19 C -0.10 -4.62 5.41 32.15 0.17 -4.45 16 20 C -0.10 -3.28 5.23 -7.24 -0.04 -3.31 16 21 C -0.11 -3.19 6.20 32.23 0.20 -2.99 16 22 C -0.12 -3.54 5.99 32.15 0.19 -3.35 16 23 C -0.07 -2.45 2.91 -7.37 -0.02 -2.47 16 24 C -0.11 -3.98 6.27 33.43 0.21 -3.77 16 25 H 0.09 3.85 2.16 -2.39 -0.01 3.84 16 26 H 0.06 1.83 8.05 -2.39 -0.02 1.81 16 27 H 0.11 1.42 8.12 -2.39 -0.02 1.40 16 28 H 0.07 1.45 8.14 -2.39 -0.02 1.43 16 29 H 0.07 0.97 8.09 -2.39 -0.02 0.95 16 30 H 0.12 0.60 7.85 -2.39 -0.02 0.59 16 31 H 0.13 1.60 6.95 -2.39 -0.02 1.58 16 32 H 0.18 -0.40 7.85 -2.39 -0.02 -0.42 16 33 H 0.18 -0.66 8.14 -2.39 -0.02 -0.68 16 34 H 0.32 9.98 8.90 -74.06 -0.66 9.32 16 35 H 0.32 9.66 8.90 -74.06 -0.66 9.00 16 36 H 0.13 0.13 8.03 -2.39 -0.02 0.11 16 37 H 0.10 0.76 7.33 -2.39 -0.02 0.74 16 38 H 0.10 1.44 7.30 -2.38 -0.02 1.42 16 39 H 0.06 1.37 8.14 -2.39 -0.02 1.35 16 40 H 0.07 1.87 7.41 -2.39 -0.02 1.85 16 41 H 0.07 2.26 7.00 -2.38 -0.02 2.24 16 42 H 0.07 3.19 6.19 -2.39 -0.01 3.17 16 43 H 0.03 1.41 7.72 -2.39 -0.02 1.39 16 44 H 0.12 3.42 8.14 -2.39 -0.02 3.40 16 45 H 0.10 2.10 8.14 -2.39 -0.02 2.08 16 46 H 0.05 1.59 7.84 -2.38 -0.02 1.57 16 47 H 0.09 2.20 8.14 -2.39 -0.02 2.18 16 48 H 0.04 1.49 6.20 -2.39 -0.01 1.48 16 49 H 0.10 3.89 5.98 -2.39 -0.01 3.88 16 50 H 0.04 1.75 7.60 -2.39 -0.02 1.74 16 51 H 0.10 2.78 8.14 -2.39 -0.02 2.76 16 Total: -1.00 -108.45 377.00 -4.25 -112.70 By element: Atomic # 1 Polarization: 61.93 SS G_CDS: -1.76 Total: 60.17 kcal Atomic # 6 Polarization: 28.12 SS G_CDS: 3.70 Total: 31.82 kcal Atomic # 7 Polarization: -22.13 SS G_CDS: -2.39 Total: -24.51 kcal Atomic # 8 Polarization: -176.37 SS G_CDS: -3.80 Total: -180.18 kcal Total: -108.45 -4.25 -112.70 kcal The number of atoms in the molecule is 51 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. REAL300009850801.mol2 52 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 17.610 kcal (2) G-P(sol) polarization free energy of solvation -108.446 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -90.836 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.255 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.701 kcal (6) G-S(sol) free energy of system = (1) + (5) -95.091 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.63 seconds