Wall clock time and date at job start Mon Jan 13 2020 22:29:02 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 1.21919 * 1 3 3 O 1.21923 * 120.00297 * 2 1 4 4 C 1.50699 * 120.00136 * 179.97438 * 2 1 3 5 5 O 1.42904 * 109.46785 * 0.02562 * 4 2 1 6 6 C 1.35912 * 116.99634 * 179.97438 * 5 4 2 7 7 C 1.38808 * 119.99030 * 359.72108 * 6 5 4 8 8 C 1.38284 * 120.24302 * 179.76602 * 7 6 5 9 9 C 1.37966 * 120.20468 * 0.51123 * 8 7 6 10 10 C 1.39607 * 119.96611 * 359.74614 * 9 8 7 11 11 C 1.47854 * 120.11944 * 179.97438 * 10 9 8 12 12 O 1.21546 * 120.00124 * 128.57760 * 11 10 9 13 13 N 1.34776 * 119.99800 * 308.58538 * 11 10 9 14 14 C 1.46885 * 120.47390 * 3.55899 * 13 11 10 15 15 C 1.52881 * 109.00613 * 235.45265 * 14 13 11 16 16 C 1.52758 * 109.16222 * 307.68284 * 15 14 13 17 17 C 1.53393 * 113.52855 * 188.80503 * 16 15 14 18 18 C 1.53847 * 86.98221 * 89.33561 * 17 16 15 19 19 C 1.53002 * 113.60400 * 139.72136 * 18 17 16 20 Xx 1.56995 * 109.46913 * 87.44128 * 19 18 17 21 20 O 1.42008 * 119.99765 * 150.00130 * 20 19 18 22 21 O 1.41992 * 120.00245 * 330.00168 * 20 19 18 23 22 C 1.53419 * 113.48480 * 286.64768 * 16 15 14 24 23 C 1.52756 * 113.00261 * 57.66404 * 16 15 14 25 24 C 1.46882 * 120.47167 * 183.83538 * 13 11 10 26 25 C 1.38504 * 119.98355 * 179.97438 * 6 5 4 27 26 H 1.08999 * 109.47679 * 240.00219 * 4 2 1 28 27 H 1.09004 * 109.47456 * 120.00262 * 4 2 1 29 28 H 1.08004 * 119.87778 * 0.02562 * 7 6 5 30 29 H 1.07998 * 119.89974 * 180.25921 * 8 7 6 31 30 H 1.08000 * 120.01730 * 179.76949 * 9 8 7 32 31 H 1.08997 * 109.58160 * 355.27766 * 14 13 11 33 32 H 1.09000 * 109.58873 * 115.70431 * 14 13 11 34 33 H 1.09002 * 109.60348 * 187.71485 * 15 14 13 35 34 H 1.08999 * 109.39949 * 67.52954 * 15 14 13 36 35 H 1.09001 * 113.63135 * 203.85908 * 17 16 15 37 36 H 1.09000 * 113.63251 * 334.81282 * 17 16 15 38 37 H 1.08998 * 113.60717 * 270.59945 * 18 17 16 39 38 H 1.09000 * 109.46946 * 207.44172 * 19 18 17 40 39 H 1.09001 * 109.47217 * 327.43629 * 19 18 17 41 40 H 0.96693 * 113.99666 * 179.97438 * 21 20 19 42 41 H 0.96697 * 114.00240 * 180.02562 * 22 20 19 43 42 H 1.09003 * 113.63348 * 25.13482 * 23 16 15 44 43 H 1.08993 * 113.63204 * 156.10028 * 23 16 15 45 44 H 1.09002 * 109.53789 * 182.32686 * 24 16 15 46 45 H 1.08998 * 109.53990 * 62.09502 * 24 16 15 47 46 H 1.08996 * 109.59231 * 244.28999 * 25 13 11 48 47 H 1.09004 * 109.58543 * 4.57818 * 25 13 11 49 48 H 1.07996 * 120.09832 * 359.95484 * 26 6 5 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 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0440 -2.3912 0.0005 6 6 1.5636 -3.6471 0.0004 7 6 2.9397 -3.8287 -0.0054 8 6 3.4739 -5.1042 -0.0006 9 6 2.6423 -6.2051 -0.0007 10 6 1.2570 -6.0324 -0.0002 11 6 0.3626 -7.2098 -0.0009 12 8 -0.5275 -7.2973 0.8222 13 7 0.5344 -8.1861 -0.9140 14 6 1.6539 -8.1295 -1.8633 15 6 1.1043 -8.2184 -3.2871 16 6 0.1925 -9.4391 -3.3973 17 6 -0.2450 -9.7488 -4.8345 18 6 1.0175 -10.6210 -4.9445 19 6 0.7920 -11.9330 -5.6987 20 8 1.4781 -12.7515 -8.0587 21 8 0.7202 -10.4256 -7.8041 22 6 0.9536 -10.7711 -3.4146 23 6 -0.9643 -9.4121 -2.4000 24 6 -0.3985 -9.3187 -0.9780 25 6 0.7196 -4.7453 0.0008 26 1 2.5994 -1.3625 0.8906 27 1 2.5994 -1.3632 -0.8894 28 1 3.5956 -2.9707 -0.0094 29 1 4.5455 -5.2391 -0.0009 30 1 3.0628 -7.1998 -0.0007 31 1 2.1914 -7.1895 -1.7387 32 1 2.3292 -8.9657 -1.6822 33 1 1.9297 -8.3152 -3.9924 34 1 0.5349 -7.3166 -3.5123 35 1 -1.1742 -10.3154 -4.8959 36 1 -0.2339 -8.8792 -5.4917 37 1 1.8951 -10.0767 -5.2933 38 1 1.5012 -12.6816 -5.3455 39 1 -0.2247 -12.2838 -5.5215 40 1 1.5762 -12.5108 -8.9900 41 1 0.8805 -10.3760 -8.7564 42 1 1.9287 -10.7235 -2.9298 43 1 0.3558 -11.6201 -3.0834 44 1 -1.5523 -10.3245 -2.4991 45 1 -1.5964 -8.5465 -2.5983 46 1 0.1287 -10.2408 -0.7332 47 1 -1.2113 -9.1631 -0.2685 48 1 -0.3513 -4.6054 0.0019 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009850806.mol2 49 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 22:29:02 Heat of formation + Delta-G solvation = -112.291974 kcal Electronic energy + Delta-G solvation = -32871.136640 eV Core-core repulsion = 28124.713821 eV Total energy + Delta-G solvation = -4746.422820 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.180 amu Computer time = 1.76 seconds Orbital eigenvalues (eV) -42.16404 -41.33485 -40.51229 -39.54915 -38.01370 -37.21847 -35.12822 -33.31454 -32.76579 -32.33967 -32.15955 -32.15066 -31.12104 -28.97167 -28.80586 -26.94793 -25.69848 -24.57981 -23.81195 -23.31610 -21.82388 -20.94930 -20.44537 -19.61533 -18.64046 -17.87305 -17.48388 -17.28979 -17.04242 -16.96569 -16.68372 -16.34541 -15.79924 -15.70744 -15.57058 -15.52426 -15.36916 -15.33022 -15.14187 -14.83025 -14.67159 -14.62922 -14.19802 -14.12509 -13.78517 -13.52741 -13.46429 -13.15584 -13.04169 -12.80486 -12.44740 -12.28170 -12.23882 -12.20260 -12.00472 -11.50852 -11.35543 -11.08951 -10.97774 -10.94117 -10.79310 -10.62722 -10.50913 -10.12796 -9.88822 -9.88579 -9.66374 -9.26577 -6.30657 -1.82899 -0.12873 0.33251 1.45559 1.88694 2.27111 2.63478 2.74072 2.86059 3.12081 3.20325 3.35239 3.43455 3.53578 3.69483 3.72685 3.85268 3.89372 3.98235 3.99677 4.09192 4.12512 4.21451 4.26011 4.32762 4.33639 4.37159 4.44363 4.47974 4.56838 4.64292 4.68341 4.77284 4.80169 4.84156 4.89613 5.01920 5.04532 5.11842 5.13863 5.15180 5.25079 5.32815 5.35736 5.38219 5.55260 5.66198 6.22247 6.38234 6.59478 6.79854 6.99420 7.69494 8.06315 Molecular weight = 349.18amu Principal moments of inertia in cm(-1) A = 0.013746 B = 0.002240 C = 0.002098 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2036.440628 B =12497.799522 C =13345.638653 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.476 3.524 3 O -0.722 6.722 4 C 0.021 3.979 5 O -0.323 6.323 6 C 0.099 3.901 7 C -0.198 4.198 8 C -0.065 4.065 9 C -0.118 4.118 10 C -0.094 4.094 11 C 0.562 3.438 12 O -0.579 6.579 13 N -0.594 5.594 14 C 0.090 3.910 15 C -0.117 4.117 16 C -0.077 4.077 17 C -0.127 4.127 18 C -0.168 4.168 19 C 0.400 3.600 20 O -0.810 6.810 21 O -0.743 6.743 22 C -0.070 4.070 23 C -0.113 4.113 24 C 0.106 3.894 25 C -0.135 4.135 26 H 0.089 0.911 27 H 0.091 0.909 28 H 0.140 0.860 29 H 0.178 0.822 30 H 0.174 0.826 31 H 0.093 0.907 32 H 0.118 0.882 33 H 0.098 0.902 34 H 0.043 0.957 35 H 0.110 0.890 36 H 0.049 0.951 37 H 0.129 0.871 38 H 0.183 0.817 39 H 0.180 0.820 40 H 0.321 0.679 41 H 0.324 0.676 42 H 0.122 0.878 43 H 0.140 0.860 44 H 0.114 0.886 45 H 0.042 0.958 46 H 0.110 0.890 47 H 0.066 0.934 48 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.179 -38.487 -4.363 39.393 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 -0.634 6.634 2 C 0.314 3.686 3 O -0.641 6.641 4 C -0.056 4.056 5 O -0.237 6.237 6 C 0.053 3.947 7 C -0.217 4.217 8 C -0.082 4.082 9 C -0.136 4.136 10 C -0.097 4.097 11 C 0.350 3.650 12 O -0.460 6.460 13 N -0.326 5.326 14 C -0.031 4.031 15 C -0.155 4.155 16 C -0.077 4.077 17 C -0.165 4.165 18 C -0.186 4.186 19 C 0.362 3.638 20 O -0.641 6.641 21 O -0.575 6.575 22 C -0.106 4.106 23 C -0.151 4.151 24 C -0.015 4.015 25 C -0.155 4.155 26 H 0.107 0.893 27 H 0.109 0.891 28 H 0.158 0.842 29 H 0.195 0.805 30 H 0.192 0.808 31 H 0.111 0.889 32 H 0.136 0.864 33 H 0.116 0.884 34 H 0.062 0.938 35 H 0.128 0.872 36 H 0.068 0.932 37 H 0.147 0.853 38 H 0.200 0.800 39 H 0.197 0.803 40 H 0.154 0.846 41 H 0.158 0.842 42 H 0.140 0.860 43 H 0.158 0.842 44 H 0.132 0.868 45 H 0.061 0.939 46 H 0.128 0.872 47 H 0.085 0.915 48 H 0.123 0.877 Dipole moment (debyes) X Y Z Total from point charges 6.074 -38.379 -2.389 38.930 hybrid contribution -0.160 1.577 -2.034 2.579 sum 5.915 -36.801 -4.423 37.535 Atomic orbital electron populations 1.90626 1.19922 1.91201 1.61603 1.18872 0.86478 0.87513 0.75779 1.90651 1.74358 1.34934 1.64142 1.23641 0.92914 0.86168 1.02913 1.86266 1.36719 1.12587 1.88115 1.19498 0.93731 0.84523 0.96929 1.21770 0.92466 1.01133 1.06290 1.21344 1.02043 0.89617 0.95225 1.21504 0.89862 1.01222 1.01046 1.19608 0.95420 0.91165 1.03541 1.18425 0.82926 0.82557 0.81081 1.90774 1.35471 1.79435 1.40317 1.48047 1.29796 1.22231 1.32496 1.22311 0.88034 1.05594 0.87169 1.21686 0.99856 0.97076 0.96910 1.21428 0.96031 0.95311 0.94974 1.23242 0.97399 1.00367 0.95472 1.24073 1.03162 0.96401 0.94930 1.33034 1.08793 0.98939 0.23007 1.93354 1.94146 1.50698 1.25901 1.93393 1.92943 1.46787 1.24371 1.23402 1.04624 0.98116 0.84451 1.21874 0.96872 1.03645 0.92701 1.21846 0.93194 0.88631 0.97801 1.20268 0.99131 0.90363 1.05724 0.89329 0.89123 0.84236 0.80501 0.80837 0.88875 0.86424 0.88374 0.93834 0.87211 0.93162 0.85293 0.79970 0.80289 0.84629 0.84194 0.86016 0.84218 0.86811 0.93941 0.87224 0.91515 0.87659 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 -0.72 -54.64 17.40 25.18 0.44 -54.20 16 2 C 0.48 32.49 8.13 71.24 0.58 33.07 16 3 O -0.72 -52.61 18.00 19.05 0.34 -52.27 16 4 C 0.02 1.05 5.30 71.24 0.38 1.43 16 5 O -0.32 -16.45 9.67 -73.58 -0.71 -17.17 16 6 C 0.10 3.83 6.68 22.47 0.15 3.98 16 7 C -0.20 -5.68 9.03 22.42 0.20 -5.48 16 8 C -0.06 -1.19 10.03 22.22 0.22 -0.97 16 9 C -0.12 -2.05 7.35 22.54 0.17 -1.88 16 10 C -0.09 -2.48 4.98 -20.10 -0.10 -2.58 16 11 C 0.56 14.16 7.22 86.79 0.63 14.79 16 12 O -0.58 -19.93 16.45 -3.86 -0.06 -19.99 16 13 N -0.59 -8.24 2.95 -822.87 -2.43 -10.67 16 14 C 0.09 0.59 5.28 86.27 0.46 1.04 16 15 C -0.12 -0.76 5.18 30.47 0.16 -0.60 16 16 C -0.08 -0.11 0.76 -52.07 -0.04 -0.15 16 17 C -0.13 -0.46 6.70 31.01 0.21 -0.25 16 18 C -0.17 0.32 3.12 -10.22 -0.03 0.29 16 19 C 0.40 -0.87 9.38 71.98 0.67 -0.19 16 20 O -0.81 -23.80 17.78 -127.47 -2.27 -26.07 16 21 O -0.74 -20.17 17.00 -127.47 -2.17 -22.34 16 22 C -0.07 0.58 6.41 31.02 0.20 0.78 16 23 C -0.11 -0.52 5.25 30.62 0.16 -0.36 16 24 C 0.11 0.92 6.29 86.42 0.54 1.46 16 25 C -0.14 -4.88 9.68 22.63 0.22 -4.67 16 26 H 0.09 3.96 7.67 -2.39 -0.02 3.94 16 27 H 0.09 4.00 7.64 -2.39 -0.02 3.98 16 28 H 0.14 3.79 6.28 -2.91 -0.02 3.78 16 29 H 0.18 1.67 8.06 -2.91 -0.02 1.64 16 30 H 0.17 1.39 7.13 -2.91 -0.02 1.37 16 31 H 0.09 0.88 4.48 -2.39 -0.01 0.87 16 32 H 0.12 -0.21 7.41 -2.39 -0.02 -0.22 16 33 H 0.10 0.36 7.30 -2.39 -0.02 0.35 16 34 H 0.04 0.61 8.14 -2.39 -0.02 0.59 16 35 H 0.11 0.02 7.85 -2.39 -0.02 0.00 16 36 H 0.05 0.62 8.09 -2.39 -0.02 0.60 16 37 H 0.13 0.28 7.60 -2.39 -0.02 0.26 16 38 H 0.18 -1.96 8.14 -2.39 -0.02 -1.98 16 39 H 0.18 -1.91 7.84 -2.39 -0.02 -1.92 16 40 H 0.32 9.06 8.90 -74.06 -0.66 8.40 16 41 H 0.32 8.66 8.90 -74.06 -0.66 8.00 16 42 H 0.12 -1.37 7.33 -2.39 -0.02 -1.39 16 43 H 0.14 -2.13 8.03 -2.39 -0.02 -2.15 16 44 H 0.11 -0.20 8.12 -2.39 -0.02 -0.22 16 45 H 0.04 0.51 8.14 -2.39 -0.02 0.49 16 46 H 0.11 0.11 8.05 -2.39 -0.02 0.09 16 47 H 0.07 1.04 6.99 -2.38 -0.02 1.02 16 48 H 0.11 4.29 8.06 -2.91 -0.02 4.27 16 Total: -1.00 -127.42 392.21 -3.79 -131.21 By element: Atomic # 1 Polarization: 33.49 SS G_CDS: -1.71 Total: 31.78 kcal Atomic # 6 Polarization: 34.94 SS G_CDS: 4.77 Total: 39.71 kcal Atomic # 7 Polarization: -8.24 SS G_CDS: -2.43 Total: -10.67 kcal Atomic # 8 Polarization: -187.61 SS G_CDS: -4.43 Total: -192.03 kcal Total: -127.42 -3.79 -131.21 kcal The number of atoms in the molecule is 48 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. REAL300009850806.mol2 49 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 18.922 kcal (2) G-P(sol) polarization free energy of solvation -127.421 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -108.498 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.794 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -131.214 kcal (6) G-S(sol) free energy of system = (1) + (5) -112.292 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.76 seconds