Wall clock time and date at job start Tue Jan 14 2020 11:06:32 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 C 2 2 C 1.53003 * 1 3 3 C 1.53043 * 109.46136 * 2 1 4 4 C 1.53188 * 109.31632 * 178.61392 * 3 2 1 5 5 N 1.46932 * 108.77424 * 54.63424 * 4 3 2 6 6 C 1.34777 * 120.62715 * 126.41079 * 5 4 3 7 7 O 1.21577 * 120.00460 * 354.82977 * 6 5 4 8 8 N 1.34780 * 119.99429 * 174.82412 * 6 5 4 9 9 C 1.39183 * 119.99768 * 184.89064 * 8 6 5 10 10 C 1.35161 * 120.01083 * 23.91643 * 9 8 6 11 11 C 1.40127 * 122.28148 * 179.82440 * 10 9 8 12 12 C 1.34673 * 122.50241 * 0.44593 * 11 10 9 13 13 C 1.47638 * 120.35661 * 359.78595 * 12 11 10 14 14 C 1.48121 * 117.49775 * 0.02562 * 13 12 11 15 15 N 1.32246 * 116.67643 * 179.97438 * 14 13 12 16 Xx 1.67120 * 100.50082 * 0.02562 * 15 14 13 17 16 N 1.32738 * 125.97778 * 179.97438 * 13 12 11 18 17 C 1.46924 * 118.73971 * 306.39512 * 5 4 3 19 18 C 1.53040 * 109.45947 * 239.93430 * 2 1 3 20 19 C 1.50702 * 109.49680 * 301.33632 * 19 2 1 21 20 O 1.21919 * 119.99903 * 140.00159 * 20 19 2 22 21 O 1.21912 * 119.99855 * 320.00031 * 20 19 2 23 22 H 1.08995 * 109.46861 * 180.02562 * 1 2 3 24 23 H 1.09000 * 109.47146 * 300.06873 * 1 2 3 25 24 H 1.09003 * 109.47134 * 60.06609 * 1 2 3 26 25 H 1.08994 * 109.46220 * 119.96183 * 2 1 3 27 26 H 1.08999 * 109.50036 * 298.56886 * 3 2 1 28 27 H 1.08999 * 109.49449 * 58.66165 * 3 2 1 29 28 H 1.08996 * 109.58813 * 174.42220 * 4 3 2 30 29 H 1.08998 * 109.58617 * 294.71136 * 4 3 2 31 30 H 0.97001 * 120.00391 * 4.89440 * 8 6 5 32 31 H 1.08005 * 118.86272 * 0.02586 * 10 9 8 33 32 H 1.07995 * 118.74825 * 180.27264 * 11 10 9 34 33 H 1.08007 * 119.82222 * 179.81026 * 12 11 10 35 34 H 1.08997 * 109.58701 * 293.82112 * 18 5 4 36 35 H 1.08998 * 109.58705 * 173.39126 * 18 5 4 37 36 H 1.09000 * 109.49823 * 61.40217 * 19 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0399 1.4430 0.0000 4 6 3.5714 1.4393 0.0350 5 7 4.0679 0.6238 -1.0819 6 6 4.9621 1.1276 -1.9555 7 8 5.2945 2.2946 -1.8802 8 7 5.4878 0.3375 -2.9125 9 6 6.4854 0.8284 -3.7498 10 6 7.2612 1.8586 -3.3452 11 6 8.2810 2.3876 -4.1476 12 6 8.5529 1.9135 -5.3784 13 6 7.7713 0.7916 -5.9353 14 6 6.6939 0.2237 -5.0922 15 7 6.0038 -0.7801 -5.6071 16 7 7.9425 0.2392 -7.1300 17 6 3.5714 -0.7513 -1.2281 18 6 2.0399 -0.7229 -1.2488 19 6 1.5108 -2.1339 -1.2644 20 8 1.1367 -2.6332 -2.3119 21 8 1.4570 -2.7762 -0.2295 22 1 -0.3633 -1.0276 0.0005 23 1 -0.3633 0.5149 0.8894 24 1 -0.3633 0.5128 -0.8906 25 1 1.8932 -0.5132 0.8903 26 1 1.6979 1.9498 -0.9024 27 1 1.6573 1.9640 0.8776 28 1 3.9417 2.4595 -0.0646 29 1 3.9143 1.0166 0.9793 30 1 5.1709 -0.5732 -3.0178 31 1 7.0914 2.2868 -2.3684 32 1 8.8694 3.2086 -3.7655 33 1 9.3474 2.3561 -5.9611 34 1 3.9143 -1.3548 -0.3877 35 1 3.9417 -1.1762 -2.1610 36 1 1.6973 -0.1961 -2.1395 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 REAL300013458596.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 11:06:32 Heat of formation + Delta-G solvation = 21.323853 kcal Electronic energy + Delta-G solvation = -24700.030086 eV Core-core repulsion = 20915.674963 eV Total energy + Delta-G solvation = -3784.355123 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 3.36 seconds Orbital eigenvalues (eV) -42.27707 -40.59758 -39.60001 -38.20730 -36.40009 -35.40934 -35.01097 -34.70915 -32.97999 -32.06983 -29.99153 -28.91370 -26.61239 -25.29192 -24.75078 -22.93097 -22.14278 -21.64600 -20.45946 -19.92454 -19.41550 -18.14102 -17.33503 -16.66133 -16.58395 -16.51462 -16.29068 -16.10513 -15.71882 -15.44735 -14.97357 -14.92842 -14.73703 -14.47715 -14.29183 -14.03867 -13.81078 -13.42622 -13.24622 -12.98377 -12.80476 -12.59529 -12.36991 -11.92957 -11.83153 -11.73409 -11.42674 -11.27530 -11.02079 -10.39172 -10.28779 -9.93784 -9.47454 -9.24815 -8.88705 -2.82333 -1.31949 0.50152 0.95415 1.20178 1.74704 2.29263 2.44170 2.67607 2.97574 3.33090 3.53579 3.63159 3.73816 3.86397 4.03771 4.07139 4.19802 4.20860 4.29040 4.45182 4.54360 4.56496 4.59021 4.66567 4.73830 4.81369 4.84706 4.91597 5.01774 5.05246 5.09997 5.23611 5.28035 5.31076 5.38472 5.48444 5.49627 5.63422 5.83802 6.40136 7.09411 7.99213 8.31670 Molecular weight = 287.13amu Principal moments of inertia in cm(-1) A = 0.022184 B = 0.004967 C = 0.004230 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1261.845198 B = 5635.298591 C = 6617.617380 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.139 4.139 2 C -0.069 4.069 3 C -0.118 4.118 4 C 0.126 3.874 5 N -0.610 5.610 6 C 0.713 3.287 7 O -0.572 6.572 8 N -0.671 5.671 9 C 0.205 3.795 10 C -0.137 4.137 11 C 0.020 3.980 12 C -0.115 4.115 13 C 0.198 3.802 14 C 0.152 3.848 15 N -0.471 5.471 16 N -0.310 5.310 17 C 0.140 3.860 18 C -0.149 4.149 19 C 0.485 3.515 20 O -0.749 6.749 21 O -0.721 6.721 22 H 0.015 0.985 23 H 0.086 0.914 24 H 0.048 0.952 25 H 0.068 0.932 26 H 0.059 0.941 27 H 0.113 0.887 28 H 0.113 0.887 29 H 0.089 0.911 30 H 0.410 0.590 31 H 0.176 0.824 32 H 0.211 0.789 33 H 0.208 0.792 34 H 0.079 0.921 35 H 0.064 0.936 36 H 0.054 0.946 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.703 20.000 2.255 26.804 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 C -0.196 4.196 2 C -0.087 4.087 3 C -0.155 4.155 4 C 0.005 3.995 5 N -0.345 5.345 6 C 0.415 3.585 7 O -0.451 6.451 8 N -0.316 5.316 9 C 0.100 3.900 10 C -0.165 4.165 11 C -0.004 4.004 12 C -0.141 4.141 13 C -0.030 4.030 14 C -0.082 4.082 15 N -0.228 5.228 16 N -0.068 5.068 17 C 0.017 3.983 18 C -0.171 4.171 19 C 0.324 3.676 20 O -0.669 6.669 21 O -0.638 6.638 22 H 0.035 0.965 23 H 0.105 0.895 24 H 0.067 0.933 25 H 0.087 0.913 26 H 0.078 0.922 27 H 0.131 0.869 28 H 0.131 0.869 29 H 0.107 0.893 30 H 0.249 0.751 31 H 0.193 0.807 32 H 0.227 0.773 33 H 0.224 0.776 34 H 0.097 0.903 35 H 0.082 0.918 36 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 17.073 18.570 0.398 25.229 hybrid contribution -0.809 -1.044 -0.185 1.334 sum 16.265 17.525 0.213 23.911 Atomic orbital electron populations 1.21734 0.95655 1.00016 1.02190 1.20878 0.95805 0.96108 0.95942 1.21987 0.95111 0.94515 1.03937 1.21845 0.93612 0.96726 0.87314 1.47462 1.43284 1.14400 1.29319 1.15602 0.79507 0.84132 0.79211 1.90799 1.65140 1.14383 1.74732 1.42810 1.39326 1.16954 1.32557 1.17885 0.91289 0.98331 0.82513 1.21447 0.94596 0.96321 1.04100 1.21462 0.91784 0.96439 0.90688 1.22360 1.02798 0.89474 0.99462 1.27692 0.92999 0.90710 0.91626 1.24862 0.96321 0.95974 0.91084 1.87953 0.99675 1.03792 1.31392 1.87964 0.90265 1.17314 1.11236 1.21251 0.92738 0.82785 1.01571 1.22382 0.96363 0.98715 0.99650 1.18891 0.76948 0.87281 0.84494 1.90611 1.61087 1.75766 1.39393 1.90569 1.66632 1.67202 1.39382 0.96528 0.89468 0.93305 0.91332 0.92178 0.86910 0.86908 0.89276 0.75145 0.80704 0.77269 0.77584 0.90297 0.91806 0.92775 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 C -0.14 -5.37 8.92 71.98 0.64 -4.73 16 2 C -0.07 -2.62 1.94 -10.76 -0.02 -2.64 16 3 C -0.12 -3.13 5.36 30.67 0.16 -2.97 16 4 C 0.13 3.11 6.44 86.36 0.56 3.66 16 5 N -0.61 -18.73 2.97 -836.92 -2.49 -21.22 16 6 C 0.71 21.11 8.09 179.05 1.45 22.56 16 7 O -0.57 -16.40 12.82 -3.96 -0.05 -16.45 16 8 N -0.67 -19.66 5.27 -312.15 -1.64 -21.30 16 9 C 0.20 5.09 6.66 40.07 0.27 5.35 16 10 C -0.14 -2.23 8.60 22.02 0.19 -2.04 16 11 C 0.02 0.13 9.83 21.91 0.22 0.34 16 12 C -0.12 -1.06 10.27 23.94 0.25 -0.82 16 13 C 0.20 4.43 7.36 44.12 0.32 4.75 16 14 C 0.15 4.41 7.33 44.51 0.33 4.73 16 15 N -0.47 -17.88 18.94 -42.73 -0.81 -18.69 16 16 N -0.31 -8.64 19.05 -43.27 -0.82 -9.46 16 17 C 0.14 5.48 5.65 86.36 0.49 5.97 16 18 C -0.15 -7.10 2.28 -11.46 -0.03 -7.13 16 19 C 0.49 31.28 5.83 71.24 0.42 31.69 16 20 O -0.75 -55.35 18.00 19.06 0.34 -55.01 16 21 O -0.72 -49.82 16.93 19.08 0.32 -49.50 16 22 H 0.02 0.77 6.90 -2.39 -0.02 0.75 16 23 H 0.09 2.61 8.14 -2.39 -0.02 2.59 16 24 H 0.05 1.81 8.14 -2.39 -0.02 1.79 16 25 H 0.07 2.75 7.92 -2.39 -0.02 2.74 16 26 H 0.06 1.68 8.14 -2.39 -0.02 1.66 16 27 H 0.11 2.21 8.14 -2.39 -0.02 2.19 16 28 H 0.11 2.44 6.99 -2.39 -0.02 2.42 16 29 H 0.09 1.91 8.14 -2.39 -0.02 1.89 16 30 H 0.41 13.28 6.23 -92.71 -0.58 12.70 16 31 H 0.18 2.99 5.49 -2.91 -0.02 2.97 16 32 H 0.21 -0.77 8.06 -2.91 -0.02 -0.79 16 33 H 0.21 0.23 8.06 -2.91 -0.02 0.21 16 34 H 0.08 3.10 8.14 -2.39 -0.02 3.08 16 35 H 0.06 2.55 5.65 -2.39 -0.01 2.53 16 36 H 0.05 2.66 8.14 -2.39 -0.02 2.64 16 Total: -1.00 -92.75 300.82 -0.76 -93.50 By element: Atomic # 1 Polarization: 40.21 SS G_CDS: -0.84 Total: 39.37 kcal Atomic # 6 Polarization: 53.51 SS G_CDS: 5.24 Total: 58.75 kcal Atomic # 7 Polarization: -64.91 SS G_CDS: -5.77 Total: -70.67 kcal Atomic # 8 Polarization: -121.57 SS G_CDS: 0.62 Total: -120.95 kcal Total: -92.75 -0.76 -93.50 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. REAL300013458596.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 114.828 kcal (2) G-P(sol) polarization free energy of solvation -92.749 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 22.079 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.755 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -93.504 kcal (6) G-S(sol) free energy of system = (1) + (5) 21.324 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.36 seconds