Wall clock time and date at job start Mon Jan 13 2020 18:39:33 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 1.52997 * 1 3 3 C 1.53006 * 109.47127 * 2 1 4 4 C 1.52997 * 109.47127 * 180.02562 * 3 2 1 5 5 N 1.46500 * 109.47170 * 294.99688 * 4 3 2 6 6 C 1.34780 * 120.00186 * 155.00145 * 5 4 3 7 7 O 1.21276 * 119.99814 * 359.97438 * 6 5 4 8 8 C 1.50698 * 120.00018 * 180.02562 * 6 5 4 9 9 C 1.53000 * 109.47134 * 179.97438 * 8 6 5 10 10 C 1.50698 * 109.47134 * 180.02562 * 9 8 6 11 11 C 1.38062 * 120.14318 * 265.00066 * 10 9 8 12 12 C 1.38396 * 120.05905 * 179.97438 * 11 10 9 13 13 C 1.38364 * 120.38018 * 359.97438 * 12 11 10 14 14 C 1.37985 * 120.07261 * 359.97438 * 13 12 11 15 15 C 1.39093 * 120.14429 * 84.72451 * 10 9 8 16 Xx 1.57020 * 132.97208 * 0.59136 * 15 10 9 17 16 O 1.42003 * 126.47778 * 359.40369 * 16 15 10 18 17 O 1.42107 * 107.04162 * 179.59893 * 16 15 10 19 18 C 1.42652 * 108.78714 * 359.80771 * 18 16 15 20 19 C 1.50696 * 109.47268 * 174.99506 * 4 3 2 21 20 N 1.32111 * 126.53019 * 74.68491 * 20 4 3 22 21 N 1.28946 * 107.63778 * 179.87139 * 21 20 4 23 22 N 1.28778 * 108.89621 * 0.40070 * 22 21 20 24 23 N 1.28948 * 108.89058 * 359.74593 * 23 22 21 25 24 H 1.09001 * 109.46832 * 60.00321 * 1 2 3 26 25 H 1.09002 * 109.47153 * 180.02562 * 1 2 3 27 26 H 1.08996 * 109.46952 * 300.00302 * 1 2 3 28 27 H 1.09001 * 109.47502 * 240.00157 * 2 1 3 29 28 H 1.09001 * 109.47289 * 119.99953 * 2 1 3 30 29 H 1.09001 * 109.47002 * 299.99574 * 3 2 1 31 30 H 1.08993 * 109.46955 * 60.00011 * 3 2 1 32 31 H 1.09006 * 109.47500 * 54.99635 * 4 3 2 33 32 H 0.97000 * 119.99922 * 335.00409 * 5 4 3 34 33 H 1.08995 * 109.47129 * 300.00032 * 8 6 5 35 34 H 1.08999 * 109.46963 * 60.00010 * 8 6 5 36 35 H 1.09002 * 109.47171 * 299.99703 * 9 8 6 37 36 H 1.09000 * 109.46845 * 59.99718 * 9 8 6 38 37 H 1.07999 * 119.97416 * 359.97438 * 11 10 9 39 38 H 1.08002 * 119.81111 * 180.02562 * 12 11 10 40 39 H 1.07997 * 119.96400 * 180.02562 * 13 12 11 41 40 H 0.96706 * 114.00003 * 180.19746 * 17 16 15 42 41 H 1.09005 * 109.50849 * 240.01877 * 19 18 16 43 42 H 1.09002 * 109.47102 * 119.96460 * 19 18 16 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 2.0400 1.4426 0.0000 4 6 3.5700 1.4426 -0.0006 5 7 4.0588 0.8587 1.2509 6 6 5.2809 0.2922 1.2981 7 8 5.9756 0.2653 0.3044 8 6 5.7835 -0.3089 2.5854 9 6 7.1858 -0.8809 2.3679 10 6 7.6881 -1.4825 3.6550 11 6 8.4825 -0.7385 4.5044 12 6 8.9425 -1.2926 5.6863 13 6 8.6107 -2.5923 6.0255 14 6 7.8165 -3.3451 5.1849 15 6 7.3488 -2.7878 3.9951 16 8 5.8212 -3.7651 2.0343 17 8 6.5100 -5.0405 4.1163 18 6 7.2960 -4.7547 5.2719 19 6 4.0723 2.8579 -0.1246 20 7 4.0705 3.7788 0.8227 21 7 4.5834 4.8521 0.3251 22 7 4.8974 4.6331 -0.9044 23 7 4.5930 3.4161 -1.2027 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5139 0.8899 27 1 1.8934 -0.5138 -0.8900 28 1 1.8933 -0.5138 0.8900 29 1 1.6767 1.9564 -0.8900 30 1 1.6767 1.9563 0.8899 31 1 3.9330 0.8532 -0.8427 32 1 3.5030 0.8798 2.0456 33 1 5.8203 0.4611 3.3559 34 1 5.1110 -1.1067 2.9008 35 1 7.1486 -1.6511 1.5975 36 1 7.8584 -0.0834 2.0522 37 1 8.7453 0.2767 4.2464 38 1 9.5633 -0.7069 6.3480 39 1 8.9729 -3.0179 6.9496 40 1 5.3417 -4.5599 1.7631 41 1 8.1337 -5.4502 5.3234 42 1 6.6803 -4.8599 6.1652 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019736545.mol2 43 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 18:39:33 Heat of formation + Delta-G solvation = 99.654975 kcal Electronic energy + Delta-G solvation = -28061.011393 eV Core-core repulsion = 23889.896075 eV Total energy + Delta-G solvation = -4171.115319 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 2.57 seconds Orbital eigenvalues (eV) -43.39200 -41.32701 -40.71113 -37.71884 -36.49213 -35.06095 -34.51620 -33.05965 -32.89128 -32.46752 -31.90728 -31.04840 -29.40368 -26.73586 -26.27222 -24.96518 -23.06664 -22.83281 -22.17714 -22.13150 -21.47653 -21.25640 -18.41261 -17.43757 -17.33923 -17.13845 -16.79608 -16.31546 -16.05600 -15.99028 -15.82308 -15.63847 -15.50297 -15.10817 -14.69809 -14.54665 -14.49233 -14.27418 -14.15590 -13.97909 -13.57358 -13.40756 -13.11891 -12.90099 -12.52268 -12.49284 -12.26028 -12.15925 -11.98683 -11.64580 -11.49031 -11.37117 -11.07520 -10.84860 -10.71200 -10.68074 -10.56987 -10.25101 -10.02871 -9.93012 -9.91327 -6.85258 -2.91083 -0.57050 -0.35558 1.56518 1.90418 2.06085 2.13439 2.36219 2.75445 2.96743 3.29905 3.44748 3.51541 3.63021 3.78198 3.89419 3.90659 3.96180 4.01813 4.16152 4.21685 4.31773 4.40199 4.43515 4.50413 4.54540 4.62598 4.65814 4.71070 4.80256 4.81183 4.90341 4.96116 4.98745 5.00354 5.13088 5.19939 5.23803 5.27787 5.42035 5.53378 5.54064 5.62959 5.87869 6.28117 6.33813 6.51152 7.22729 9.01142 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.013668 B = 0.003541 C = 0.003001 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2048.021138 B = 7905.999950 C = 9327.198864 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.115 4.115 3 C -0.104 4.104 4 C 0.263 3.737 5 N -0.698 5.698 6 C 0.507 3.493 7 O -0.588 6.588 8 C -0.120 4.120 9 C -0.066 4.066 10 C -0.082 4.082 11 C -0.068 4.068 12 C -0.061 4.061 13 C -0.068 4.068 14 C -0.073 4.073 15 C 0.264 3.736 16 O -0.666 6.666 17 O -0.540 6.540 18 C 0.077 3.923 19 C 0.060 3.940 20 N -0.383 5.383 21 N -0.219 5.219 22 N -0.223 5.223 23 N -0.411 5.411 24 H 0.052 0.948 25 H 0.068 0.932 26 H 0.062 0.938 27 H 0.055 0.945 28 H 0.071 0.929 29 H 0.062 0.938 30 H 0.077 0.923 31 H 0.071 0.929 32 H 0.415 0.585 33 H 0.130 0.870 34 H 0.104 0.896 35 H 0.061 0.939 36 H 0.098 0.902 37 H 0.194 0.806 38 H 0.210 0.790 39 H 0.215 0.785 40 H 0.341 0.659 41 H 0.087 0.913 42 H 0.086 0.914 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.731 -15.136 22.508 27.947 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 -0.203 4.203 2 C -0.153 4.153 3 C -0.143 4.143 4 C 0.154 3.846 5 N -0.349 5.349 6 C 0.295 3.705 7 O -0.468 6.468 8 C -0.159 4.159 9 C -0.104 4.104 10 C -0.082 4.082 11 C -0.085 4.085 12 C -0.078 4.078 13 C -0.085 4.085 14 C -0.074 4.074 15 C 0.255 3.745 16 O -0.497 6.497 17 O -0.487 6.487 18 C -0.004 4.004 19 C -0.224 4.224 20 N -0.248 5.248 21 N -0.211 5.211 22 N -0.215 5.215 23 N -0.275 5.275 24 H 0.071 0.929 25 H 0.087 0.913 26 H 0.081 0.919 27 H 0.074 0.926 28 H 0.090 0.910 29 H 0.081 0.919 30 H 0.096 0.904 31 H 0.090 0.910 32 H 0.252 0.748 33 H 0.148 0.852 34 H 0.122 0.878 35 H 0.080 0.920 36 H 0.116 0.884 37 H 0.211 0.789 38 H 0.227 0.773 39 H 0.231 0.769 40 H 0.176 0.824 41 H 0.104 0.896 42 H 0.104 0.896 Dipole moment (debyes) X Y Z Total from point charges 7.811 -13.564 21.733 26.783 hybrid contribution -1.409 -1.566 -1.299 2.475 sum 6.402 -15.130 20.433 26.219 Atomic orbital electron populations 1.21727 0.93854 1.02474 1.02238 1.21488 0.97302 0.94052 1.02433 1.21735 0.90344 0.99105 1.03089 1.18634 0.94697 0.83757 0.87523 1.45753 1.17937 1.57765 1.13484 1.21280 0.80996 0.77073 0.91114 1.90704 1.57128 1.59993 1.38974 1.21604 0.97057 1.02449 0.94831 1.20299 0.96204 1.01056 0.92811 1.20752 0.99067 0.88495 0.99886 1.21854 0.93723 1.00797 0.92152 1.22207 0.96168 0.94214 0.95245 1.21715 0.93892 0.93312 0.99597 1.23058 0.97912 0.97809 0.88625 1.30288 0.88509 0.79118 0.76630 1.93468 1.75478 1.34130 1.46633 1.95038 1.71451 1.45922 1.36266 1.20929 0.96765 0.89227 0.93519 1.26332 1.06791 1.00200 0.89123 1.74467 1.21859 0.98112 1.30343 1.77842 1.17452 1.20985 1.04792 1.77899 1.23260 1.10064 1.10232 1.74592 1.19740 1.03513 1.29696 0.92896 0.91292 0.91874 0.92626 0.90984 0.91925 0.90427 0.91049 0.74782 0.85167 0.87760 0.91986 0.88396 0.78869 0.77282 0.76889 0.82423 0.89614 0.89646 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -0.15 -3.23 9.91 71.98 0.71 -2.52 16 2 C -0.12 -3.17 5.82 30.60 0.18 -2.99 16 3 C -0.10 -3.64 4.74 30.60 0.14 -3.49 16 4 C 0.26 11.60 2.51 44.24 0.11 11.71 16 5 N -0.70 -25.76 4.52 -446.10 -2.01 -27.78 16 6 C 0.51 19.67 7.79 87.66 0.68 20.36 16 7 O -0.59 -29.10 15.64 -3.02 -0.05 -29.15 16 8 C -0.12 -3.21 5.68 29.85 0.17 -3.04 16 9 C -0.07 -1.73 4.62 29.85 0.14 -1.59 16 10 C -0.08 -1.41 5.16 -19.70 -0.10 -1.51 16 11 C -0.07 -0.43 9.69 22.27 0.22 -0.22 16 12 C -0.06 0.04 10.04 22.34 0.22 0.27 16 13 C -0.07 -0.11 10.04 22.24 0.22 0.12 16 14 C -0.07 -0.99 6.31 -19.69 -0.12 -1.11 16 15 C 0.26 5.82 9.97 22.77 0.23 6.04 16 16 O -0.67 -27.63 17.74 -128.58 -2.28 -29.92 16 17 O -0.54 -19.14 15.05 -128.58 -1.94 -21.07 16 18 C 0.08 1.52 7.74 71.18 0.55 2.07 16 19 C 0.06 3.39 7.16 138.58 0.99 4.38 16 20 N -0.38 -22.62 12.43 -51.30 -0.64 -23.26 16 21 N -0.22 -14.05 13.47 37.02 0.50 -13.55 16 22 N -0.22 -14.77 13.47 37.02 0.50 -14.27 16 23 N -0.41 -26.42 12.43 -51.30 -0.64 -27.05 16 24 H 0.05 1.19 8.14 -2.39 -0.02 1.17 16 25 H 0.07 1.32 8.14 -2.39 -0.02 1.30 16 26 H 0.06 1.29 8.14 -2.39 -0.02 1.27 16 27 H 0.05 1.61 8.14 -2.39 -0.02 1.59 16 28 H 0.07 1.85 7.75 -2.39 -0.02 1.83 16 29 H 0.06 2.36 8.14 -2.39 -0.02 2.34 16 30 H 0.08 2.61 8.14 -2.39 -0.02 2.59 16 31 H 0.07 3.48 7.58 -2.38 -0.02 3.46 16 32 H 0.42 12.16 8.60 -92.71 -0.80 11.37 16 33 H 0.13 2.57 8.14 -2.39 -0.02 2.55 16 34 H 0.10 2.71 8.14 -2.39 -0.02 2.69 16 35 H 0.06 2.17 7.29 -2.39 -0.02 2.15 16 36 H 0.10 2.49 8.01 -2.39 -0.02 2.47 16 37 H 0.19 0.43 8.06 -2.91 -0.02 0.40 16 38 H 0.21 -1.99 8.06 -2.91 -0.02 -2.01 16 39 H 0.21 -1.52 8.06 -2.91 -0.02 -1.55 16 40 H 0.34 12.87 9.30 -74.05 -0.69 12.19 16 41 H 0.09 1.35 8.14 -2.38 -0.02 1.33 16 42 H 0.09 1.32 8.14 -2.39 -0.02 1.30 16 Total: -1.00 -105.12 366.05 -4.04 -109.16 By element: Atomic # 1 Polarization: 50.26 SS G_CDS: -1.82 Total: 48.44 kcal Atomic # 6 Polarization: 24.12 SS G_CDS: 4.34 Total: 28.46 kcal Atomic # 7 Polarization: -103.62 SS G_CDS: -2.29 Total: -105.92 kcal Atomic # 8 Polarization: -75.88 SS G_CDS: -4.26 Total: -80.14 kcal Total: -105.12 -4.04 -109.16 kcal The number of atoms in the molecule is 42 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. REAL300019736545.mol2 43 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 208.811 kcal (2) G-P(sol) polarization free energy of solvation -105.120 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.691 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.156 kcal (6) G-S(sol) free energy of system = (1) + (5) 99.655 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.57 seconds