Wall clock time and date at job start Tue Jan 14 2020 11:13:42 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 1.21912 * 1 3 3 O 1.21931 * 120.00068 * 2 1 4 4 C 1.50703 * 120.00545 * 180.02562 * 2 1 3 5 5 C 1.53000 * 109.46789 * 6.12070 * 4 2 1 6 6 C 1.52998 * 109.47308 * 65.93036 * 5 4 2 7 7 N 1.46500 * 109.47394 * 185.00208 * 6 5 4 8 8 C 1.34774 * 120.00289 * 180.02562 * 7 6 5 9 9 O 1.21586 * 120.00119 * 359.97438 * 8 7 6 10 10 N 1.34772 * 120.00406 * 180.02562 * 8 7 6 11 11 C 1.39187 * 120.00447 * 185.42527 * 10 8 7 12 12 C 1.35159 * 120.00861 * 25.42597 * 11 10 8 13 13 C 1.40123 * 122.28175 * 180.02562 * 12 11 10 14 14 C 1.34675 * 122.50271 * 0.04945 * 13 12 11 15 15 C 1.47640 * 120.35286 * 359.94975 * 14 13 12 16 16 C 1.48116 * 117.50146 * 0.02595 * 15 14 13 17 17 N 1.32255 * 116.66911 * 179.97438 * 16 15 14 18 Xx 1.67111 * 100.50299 * 0.02562 * 17 16 15 19 18 N 1.32730 * 125.96741 * 180.02562 * 15 14 13 20 19 C 1.52996 * 109.47285 * 185.93019 * 5 4 2 21 20 C 1.53001 * 117.50051 * 133.97242 * 20 5 4 22 21 C 1.53001 * 117.49818 * 65.34896 * 20 5 4 23 22 H 1.08995 * 109.47281 * 246.12509 * 4 2 1 24 23 H 1.08999 * 109.47567 * 126.11534 * 4 2 1 25 24 H 1.09004 * 109.47002 * 305.92957 * 5 4 2 26 25 H 1.09001 * 109.47521 * 64.99911 * 6 5 4 27 26 H 1.09009 * 109.47221 * 304.99815 * 6 5 4 28 27 H 0.97004 * 119.99886 * 359.97438 * 7 6 5 29 28 H 0.97005 * 119.99979 * 5.41046 * 10 8 7 30 29 H 1.07998 * 118.86023 * 0.02562 * 12 11 10 31 30 H 1.07993 * 118.74961 * 180.02562 * 13 12 11 32 31 H 1.08005 * 119.82251 * 179.97438 * 14 13 12 33 32 H 1.08996 * 115.55003 * 279.67858 * 20 5 4 34 33 H 1.09004 * 117.49543 * 359.97438 * 21 20 5 35 34 H 1.08994 * 117.49978 * 145.02416 * 21 20 5 36 35 H 1.09002 * 117.49918 * 214.98141 * 22 20 5 37 36 H 1.09001 * 117.49760 * 0.02562 * 22 20 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 6 0.9857 -2.4638 -0.1549 6 6 0.3320 -2.3965 -1.5366 7 7 -0.6983 -3.4328 -1.6405 8 6 -1.4105 -3.5634 -2.7772 9 8 -1.1983 -2.8208 -3.7163 10 7 -2.3587 -4.5164 -2.8727 11 6 -3.0155 -4.7260 -4.0818 12 6 -2.4136 -4.3919 -5.2449 13 6 -3.0309 -4.5816 -6.4885 14 6 -4.2644 -5.1080 -6.6113 15 6 -5.0254 -5.5133 -5.4128 16 6 -4.3801 -5.3167 -4.0941 17 7 -5.0765 -5.6849 -3.0317 18 7 -6.2429 -6.0416 -5.4042 19 6 1.7311 -3.7918 -0.0076 20 6 1.1019 -4.8593 0.8899 21 6 2.3501 -4.1070 1.3556 22 1 2.5146 -1.4121 0.9390 23 1 2.6790 -1.3165 -0.8307 24 1 0.2171 -2.3913 0.6146 25 1 1.0884 -2.5578 -2.3047 26 1 -0.1236 -1.4160 -1.6756 27 1 -0.8673 -4.0255 -0.8915 28 1 -2.5832 -5.0564 -2.0988 29 1 -1.4226 -3.9638 -5.2148 30 1 -2.4973 -4.2944 -7.3824 31 1 -4.6992 -5.2346 -7.5918 32 1 2.2667 -4.1311 -0.8942 33 1 0.1571 -4.6154 1.3757 34 1 1.2235 -5.9012 0.5938 35 1 3.2929 -4.6540 1.3658 36 1 2.2260 -3.3684 2.1476 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458610.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:13:42 Heat of formation + Delta-G solvation = 35.835163 kcal Electronic energy + Delta-G solvation = -23820.441960 eV Core-core repulsion = 20036.716094 eV Total energy + Delta-G solvation = -3783.725865 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.57 seconds Orbital eigenvalues (eV) -41.95080 -40.26900 -39.53929 -38.56131 -36.43885 -35.87271 -35.10833 -34.84085 -33.30248 -32.54533 -29.66645 -27.74422 -26.47223 -24.52324 -23.21918 -23.09762 -22.11053 -21.40701 -20.93954 -19.95782 -19.36957 -18.39325 -17.24318 -16.90145 -16.71410 -16.54126 -16.35951 -15.94980 -15.81915 -15.55004 -15.14311 -15.06594 -14.82085 -14.75924 -14.04909 -13.99501 -13.44377 -13.34951 -12.97047 -12.88892 -12.56725 -12.36212 -12.11549 -11.85375 -11.79727 -11.39758 -11.06858 -11.06201 -10.85885 -10.36642 -10.26438 -10.01752 -9.46368 -9.21819 -8.87050 -2.81877 -1.31455 0.51136 0.96388 1.24584 1.85559 2.46116 2.62429 2.92266 3.00373 3.10869 3.34411 3.54825 3.63658 3.87847 4.07280 4.11584 4.20099 4.20819 4.36345 4.45594 4.54916 4.60160 4.66473 4.78255 4.82691 4.83615 4.95973 5.03459 5.04928 5.11037 5.21371 5.27202 5.33525 5.34028 5.35016 5.45293 5.51633 5.71042 5.83733 6.73278 7.25127 8.08739 8.38007 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.021754 B = 0.003895 C = 0.003604 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1286.821033 B = 7186.814396 C = 7766.422450 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.463 3.537 3 O -0.755 6.755 4 C -0.154 4.154 5 C -0.034 4.034 6 C 0.157 3.843 7 N -0.710 5.710 8 C 0.703 3.297 9 O -0.591 6.591 10 N -0.656 5.656 11 C 0.215 3.785 12 C -0.148 4.148 13 C 0.017 3.983 14 C -0.117 4.117 15 C 0.199 3.801 16 C 0.152 3.848 17 N -0.459 5.459 18 N -0.303 5.303 19 C -0.155 4.155 20 C -0.166 4.166 21 C -0.181 4.181 22 H 0.081 0.919 23 H 0.076 0.924 24 H 0.060 0.940 25 H 0.070 0.930 26 H 0.040 0.960 27 H 0.410 0.590 28 H 0.421 0.579 29 H 0.163 0.837 30 H 0.202 0.798 31 H 0.205 0.795 32 H 0.118 0.882 33 H 0.091 0.909 34 H 0.118 0.882 35 H 0.112 0.888 36 H 0.078 0.922 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.018 -20.566 -12.976 24.401 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 -0.640 6.640 2 C 0.303 3.697 3 O -0.675 6.675 4 C -0.194 4.194 5 C -0.053 4.053 6 C 0.032 3.968 7 N -0.363 5.363 8 C 0.404 3.596 9 O -0.470 6.470 10 N -0.301 5.301 11 C 0.110 3.890 12 C -0.175 4.175 13 C -0.006 4.006 14 C -0.142 4.142 15 C -0.028 4.028 16 C -0.082 4.082 17 N -0.217 5.217 18 N -0.062 5.062 19 C -0.173 4.173 20 C -0.203 4.203 21 C -0.217 4.217 22 H 0.099 0.901 23 H 0.095 0.905 24 H 0.078 0.922 25 H 0.088 0.912 26 H 0.058 0.942 27 H 0.247 0.753 28 H 0.258 0.742 29 H 0.180 0.820 30 H 0.219 0.781 31 H 0.222 0.778 32 H 0.136 0.864 33 H 0.110 0.890 34 H 0.137 0.863 35 H 0.131 0.869 36 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges -4.192 -20.570 -12.409 24.386 hybrid contribution 0.294 0.288 0.994 1.076 sum -3.898 -20.283 -11.415 23.598 Atomic orbital electron populations 1.90562 1.19576 1.91524 1.62325 1.19443 0.86500 0.88773 0.74978 1.90584 1.74703 1.38110 1.64153 1.22153 0.99150 0.95321 1.02787 1.20456 0.96089 0.92921 0.95855 1.21162 0.88921 0.89497 0.97179 1.44904 1.38673 1.37531 1.15240 1.15851 0.79623 0.80219 0.83940 1.90883 1.70798 1.46439 1.38861 1.42291 1.37579 1.37150 1.13088 1.17775 0.83778 1.00751 0.86705 1.21293 1.03299 1.02304 0.90631 1.21381 0.92810 0.88088 0.98320 1.22285 0.96139 1.05966 0.89853 1.27558 0.92659 0.88668 0.93924 1.24592 0.91936 1.02303 0.89344 1.87858 1.29288 0.94104 1.10456 1.87967 1.11808 1.21899 0.84505 1.22289 1.04263 0.94782 0.95926 1.23132 0.97149 0.97498 1.02536 1.22971 0.98392 1.03450 0.96931 0.90076 0.90527 0.92202 0.91150 0.94204 0.75312 0.74193 0.82007 0.78129 0.77811 0.86410 0.89049 0.86333 0.86939 0.90300 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 112. 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 -50.34 15.20 19.08 0.29 -50.05 16 2 C 0.46 30.14 7.61 71.24 0.54 30.68 16 3 O -0.76 -55.78 18.00 19.02 0.34 -55.44 16 4 C -0.15 -7.20 5.20 29.85 0.16 -7.04 16 5 C -0.03 -1.27 1.64 -10.80 -0.02 -1.28 16 6 C 0.16 5.98 4.87 86.38 0.42 6.40 16 7 N -0.71 -20.96 5.36 -478.53 -2.56 -23.52 16 8 C 0.70 20.98 8.33 179.06 1.49 22.48 16 9 O -0.59 -21.18 13.51 -3.99 -0.05 -21.24 16 10 N -0.66 -15.38 5.36 -312.15 -1.67 -17.06 16 11 C 0.22 4.72 6.63 40.06 0.27 4.99 16 12 C -0.15 -2.52 8.57 22.02 0.19 -2.33 16 13 C 0.02 0.14 9.83 21.91 0.22 0.35 16 14 C -0.12 -1.04 10.27 23.94 0.25 -0.79 16 15 C 0.20 3.93 7.36 44.12 0.32 4.25 16 16 C 0.15 3.69 7.33 44.50 0.33 4.02 16 17 N -0.46 -13.90 18.96 -42.73 -0.81 -14.71 16 18 N -0.30 -7.44 19.04 -43.27 -0.82 -8.26 16 19 C -0.15 -3.97 4.65 -10.79 -0.05 -4.02 16 20 C -0.17 -3.30 9.71 30.60 0.30 -3.00 16 21 C -0.18 -4.16 9.73 30.60 0.30 -3.86 16 22 H 0.08 3.52 7.49 -2.39 -0.02 3.50 16 23 H 0.08 3.33 8.14 -2.39 -0.02 3.32 16 24 H 0.06 2.46 7.63 -2.39 -0.02 2.44 16 25 H 0.07 2.51 8.14 -2.39 -0.02 2.49 16 26 H 0.04 2.02 6.18 -2.38 -0.01 2.00 16 27 H 0.41 9.64 7.81 -92.71 -0.72 8.92 16 28 H 0.42 8.36 8.78 -92.70 -0.81 7.55 16 29 H 0.16 3.29 5.62 -2.91 -0.02 3.28 16 30 H 0.20 -0.18 8.06 -2.91 -0.02 -0.20 16 31 H 0.21 0.25 8.06 -2.91 -0.02 0.23 16 32 H 0.12 2.70 8.14 -2.39 -0.02 2.68 16 33 H 0.09 1.86 8.08 -2.39 -0.02 1.84 16 34 H 0.12 1.73 8.14 -2.39 -0.02 1.71 16 35 H 0.11 2.11 8.14 -2.39 -0.02 2.09 16 36 H 0.08 2.09 7.93 -2.39 -0.02 2.07 16 Total: -1.00 -93.15 313.52 -2.38 -95.53 By element: Atomic # 1 Polarization: 45.70 SS G_CDS: -1.79 Total: 43.91 kcal Atomic # 6 Polarization: 46.13 SS G_CDS: 4.70 Total: 50.83 kcal Atomic # 7 Polarization: -57.68 SS G_CDS: -5.87 Total: -63.55 kcal Atomic # 8 Polarization: -127.30 SS G_CDS: 0.58 Total: -126.72 kcal Total: -93.15 -2.38 -95.53 kcal The number of atoms in the molecule is 36 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. REAL300013458610.mol2 37 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 131.363 kcal (2) G-P(sol) polarization free energy of solvation -93.150 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.213 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.378 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.528 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.835 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.57 seconds