Wall clock time and date at job start Mon Jan 13 2020 18:47:44 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 1.53002 * 1 3 3 C 1.53001 * 109.47035 * 2 1 4 4 N 1.46501 * 109.47380 * 64.99904 * 3 2 1 5 5 C 1.46500 * 120.00162 * 270.00163 * 4 3 2 6 6 C 1.34768 * 119.99737 * 89.99745 * 4 3 2 7 7 O 1.21282 * 120.00461 * 0.02562 * 6 4 3 8 8 C 1.50701 * 120.00077 * 180.02562 * 6 4 3 9 9 C 1.53000 * 109.47422 * 180.02562 * 8 6 4 10 10 C 1.50701 * 109.47422 * 179.97438 * 9 8 6 11 11 C 1.38058 * 120.14382 * 264.98352 * 10 9 8 12 12 C 1.38396 * 120.05545 * 180.02562 * 11 10 9 13 13 C 1.38369 * 120.38123 * 0.02562 * 12 11 10 14 14 C 1.38042 * 120.04711 * 359.93016 * 13 12 11 15 15 C 1.39091 * 120.14181 * 84.99848 * 10 9 8 16 Xx 1.57031 * 132.97409 * 359.96533 * 15 10 9 17 16 O 1.42001 * 126.47573 * 359.97438 * 16 15 10 18 17 O 1.42102 * 107.03987 * 180.02562 * 16 15 10 19 18 C 1.42659 * 108.78940 * 359.97438 * 18 16 15 20 19 C 1.50702 * 109.46956 * 240.00380 * 2 1 3 21 20 N 1.32097 * 126.53829 * 59.68497 * 20 2 1 22 21 N 1.28938 * 107.64022 * 179.87385 * 21 20 2 23 22 N 1.28786 * 108.89740 * 0.39967 * 22 21 20 24 23 N 1.28941 * 108.88812 * 359.74881 * 23 22 21 25 24 H 1.08992 * 109.47164 * 179.97438 * 1 2 3 26 25 H 1.08994 * 109.47093 * 300.00232 * 1 2 3 27 26 H 1.09007 * 109.47147 * 59.99904 * 1 2 3 28 27 H 1.08991 * 109.47098 * 119.99671 * 2 1 3 29 28 H 1.09006 * 109.47243 * 305.00128 * 3 2 1 30 29 H 1.09003 * 109.46994 * 185.00075 * 3 2 1 31 30 H 1.09000 * 109.46927 * 269.99958 * 5 4 3 32 31 H 1.09002 * 109.47191 * 29.99748 * 5 4 3 33 32 H 1.08989 * 109.47089 * 149.99857 * 5 4 3 34 33 H 1.08998 * 109.47041 * 60.00364 * 8 6 4 35 34 H 1.09001 * 109.47411 * 300.00422 * 8 6 4 36 35 H 1.08998 * 109.46749 * 60.00144 * 9 8 6 37 36 H 1.09001 * 109.47138 * 300.00548 * 9 8 6 38 37 H 1.08002 * 119.97463 * 0.03878 * 11 10 9 39 38 H 1.08004 * 119.81170 * 179.97438 * 12 11 10 40 39 H 1.08005 * 119.96472 * 179.97438 * 13 12 11 41 40 H 0.96704 * 113.99732 * 180.02562 * 17 16 15 42 41 H 1.09002 * 109.50329 * 119.98732 * 19 18 16 43 42 H 1.09000 * 109.50480 * 240.06194 * 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 1.4425 0.0000 4 7 1.6524 2.0976 1.2518 5 6 0.3745 2.8083 1.3415 6 6 2.4715 2.0462 2.3208 7 8 3.5296 1.4581 2.2465 8 6 2.0726 2.7195 3.6087 9 6 3.1706 2.5124 4.6539 10 6 2.7720 3.1862 5.9416 11 6 3.2091 4.4661 6.2185 12 6 2.8424 5.0830 7.4018 13 6 2.0377 4.4240 8.3144 14 6 1.5942 3.1444 8.0474 15 6 1.9624 2.5211 6.8564 16 8 1.4072 0.1120 5.8458 17 8 0.5778 0.9795 8.0808 18 6 0.7274 2.1888 8.8226 19 6 2.0323 -0.7103 -1.2305 20 7 1.7894 -0.3768 -2.4854 21 7 2.3969 -1.2273 -3.2404 22 7 3.0042 -2.0858 -2.4969 23 7 2.7948 -1.7888 -1.2598 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3634 0.5139 -0.8900 27 1 1.8933 -0.5137 0.8899 28 1 1.6053 1.9816 -0.8418 29 1 3.1263 1.4438 -0.0896 30 1 0.5171 3.8498 1.0533 31 1 -0.3485 2.3418 0.6724 32 1 0.0043 2.7622 2.3656 33 1 1.1397 2.2874 3.9708 34 1 1.9349 3.7865 3.4335 35 1 4.1032 2.9447 4.2916 36 1 3.3087 1.4454 4.8292 37 1 3.8376 4.9866 5.5110 38 1 3.1870 6.0843 7.6146 39 1 1.7560 4.9117 9.2360 40 1 0.9254 -0.7044 6.0370 41 1 -0.2519 2.6380 8.9877 42 1 1.1945 1.9711 9.7831 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 REAL300019760943.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 18:47:44 Heat of formation + Delta-G solvation = 116.160014 kcal Electronic energy + Delta-G solvation = -28117.106404 eV Core-core repulsion = 23946.706798 eV Total energy + Delta-G solvation = -4170.399606 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 = 3.74 seconds Orbital eigenvalues (eV) -43.44596 -41.40039 -40.84173 -37.72419 -36.49149 -35.22932 -34.76840 -33.02618 -32.94454 -31.94161 -31.34574 -30.57493 -28.88354 -27.16462 -26.73014 -25.52428 -24.10495 -22.98494 -22.73585 -21.90706 -21.06362 -20.05983 -18.25380 -17.59003 -17.27920 -17.11873 -16.89436 -16.34719 -16.10646 -15.91900 -15.83409 -15.52734 -15.40860 -14.95454 -14.68244 -14.51464 -14.48011 -14.09592 -14.02312 -13.84077 -13.61649 -13.51737 -13.48509 -13.03965 -12.75804 -12.48825 -12.48708 -12.43133 -12.18342 -11.89880 -11.46977 -11.30581 -10.96689 -10.82547 -10.75954 -10.74221 -10.54968 -10.10147 -10.01007 -9.91368 -9.63996 -6.85980 -2.86736 -0.55674 -0.32761 1.54217 1.87493 2.07850 2.08689 2.18198 2.74355 2.97443 3.25822 3.45039 3.57887 3.61646 3.76801 3.80872 3.90101 3.97017 4.07097 4.18019 4.27392 4.28595 4.41755 4.44784 4.49020 4.51973 4.55636 4.57877 4.67482 4.72403 4.77986 4.84851 4.89262 4.95221 4.96563 5.00714 5.02030 5.18470 5.31608 5.33180 5.46760 5.54514 5.58268 5.88176 6.23217 6.30263 6.36263 7.12127 8.96333 Molecular weight = 317.16amu Principal moments of inertia in cm(-1) A = 0.021197 B = 0.002922 C = 0.002791 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1320.599584 B = 9580.382433 C =10029.945655 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.124 4.124 2 C 0.011 3.989 3 C 0.148 3.852 4 N -0.609 5.609 5 C 0.061 3.939 6 C 0.502 3.498 7 O -0.590 6.590 8 C -0.118 4.118 9 C -0.070 4.070 10 C -0.080 4.080 11 C -0.060 4.060 12 C -0.060 4.060 13 C -0.069 4.069 14 C -0.076 4.076 15 C 0.262 3.738 16 O -0.675 6.675 17 O -0.546 6.546 18 C 0.075 3.925 19 C 0.075 3.925 20 N -0.389 5.389 21 N -0.216 5.216 22 N -0.222 5.222 23 N -0.421 5.421 24 H 0.034 0.966 25 H 0.091 0.909 26 H 0.067 0.933 27 H 0.051 0.949 28 H 0.097 0.903 29 H 0.044 0.956 30 H 0.090 0.910 31 H 0.082 0.918 32 H 0.092 0.908 33 H 0.094 0.906 34 H 0.148 0.852 35 H 0.112 0.888 36 H 0.050 0.950 37 H 0.207 0.793 38 H 0.213 0.787 39 H 0.211 0.789 40 H 0.339 0.661 41 H 0.086 0.914 42 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.136 30.893 28.823 42.453 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 -0.182 4.182 2 C -0.012 4.012 3 C 0.023 3.977 4 N -0.341 5.341 5 C -0.080 4.080 6 C 0.292 3.708 7 O -0.470 6.470 8 C -0.157 4.157 9 C -0.108 4.108 10 C -0.080 4.080 11 C -0.077 4.077 12 C -0.077 4.077 13 C -0.086 4.086 14 C -0.077 4.077 15 C 0.254 3.746 16 O -0.506 6.506 17 O -0.493 6.493 18 C -0.007 4.007 19 C -0.209 4.209 20 N -0.253 5.253 21 N -0.208 5.208 22 N -0.214 5.214 23 N -0.284 5.284 24 H 0.053 0.947 25 H 0.110 0.890 26 H 0.086 0.914 27 H 0.069 0.931 28 H 0.116 0.884 29 H 0.062 0.938 30 H 0.109 0.891 31 H 0.101 0.899 32 H 0.111 0.889 33 H 0.112 0.888 34 H 0.166 0.834 35 H 0.131 0.869 36 H 0.069 0.931 37 H 0.224 0.776 38 H 0.230 0.770 39 H 0.228 0.772 40 H 0.173 0.827 41 H 0.104 0.896 42 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges -2.904 30.482 27.604 41.226 hybrid contribution -0.735 -2.584 0.114 2.689 sum -3.638 27.898 27.718 39.495 Atomic orbital electron populations 1.21768 0.91846 1.01465 1.03085 1.19463 0.97360 0.94732 0.89611 1.21053 0.99124 0.90911 0.86633 1.47954 1.21500 1.53510 1.11099 1.22343 0.83166 0.97782 1.04723 1.21381 0.83386 0.79871 0.86135 1.90730 1.26333 1.45587 1.84391 1.21674 0.99831 1.04301 0.89927 1.20376 1.00094 1.00640 0.89678 1.20839 0.96282 0.93966 0.96934 1.21935 0.99074 0.86593 1.00073 1.22260 0.92453 1.02720 0.90268 1.21737 0.96067 0.87569 1.03244 1.22967 0.99514 0.95527 0.89702 1.30212 1.01943 0.45085 0.97385 1.93430 1.74884 1.35650 1.46634 1.95064 1.78100 1.31941 1.44204 1.20938 0.97596 0.87576 0.94546 1.25895 1.02639 0.96934 0.95441 1.74479 1.24229 1.25337 1.01269 1.77843 1.12230 1.03040 1.27726 1.77894 1.23223 1.24012 0.96237 1.74627 1.20602 1.17350 1.15841 0.94705 0.89018 0.91377 0.93097 0.88449 0.93759 0.89147 0.89914 0.88899 0.88763 0.83392 0.86938 0.93135 0.77602 0.76978 0.77207 0.82689 0.89622 0.90092 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 33. 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 -0.12 -4.66 8.17 71.98 0.59 -4.07 16 2 C 0.01 0.54 3.06 -11.54 -0.04 0.50 16 3 C 0.15 5.81 4.88 86.38 0.42 6.23 16 4 N -0.61 -17.84 2.70 -846.76 -2.28 -20.12 16 5 C 0.06 1.04 9.31 127.77 1.19 2.23 16 6 C 0.50 15.87 7.67 87.66 0.67 16.54 16 7 O -0.59 -25.48 15.56 -3.03 -0.05 -25.52 16 8 C -0.12 -2.32 4.23 29.85 0.13 -2.19 16 9 C -0.07 -1.43 4.62 29.85 0.14 -1.29 16 10 C -0.08 -0.97 5.16 -19.70 -0.10 -1.07 16 11 C -0.06 0.02 9.68 22.26 0.22 0.24 16 12 C -0.06 0.35 10.04 22.34 0.22 0.58 16 13 C -0.07 0.12 10.04 22.25 0.22 0.34 16 14 C -0.08 -0.85 6.31 -19.70 -0.12 -0.98 16 15 C 0.26 5.09 9.97 22.75 0.23 5.31 16 16 O -0.67 -28.82 17.75 -128.58 -2.28 -31.10 16 17 O -0.55 -19.45 15.05 -128.58 -1.94 -21.38 16 18 C 0.07 1.42 7.74 71.18 0.55 1.97 16 19 C 0.07 4.45 6.87 138.59 0.95 5.40 16 20 N -0.39 -24.08 12.43 -51.29 -0.64 -24.72 16 21 N -0.22 -14.46 13.47 37.02 0.50 -13.96 16 22 N -0.22 -15.27 13.47 37.02 0.50 -14.78 16 23 N -0.42 -28.24 12.43 -51.29 -0.64 -28.88 16 24 H 0.03 1.40 8.14 -2.39 -0.02 1.38 16 25 H 0.09 2.70 5.89 -2.39 -0.01 2.69 16 26 H 0.07 2.47 8.14 -2.38 -0.02 2.45 16 27 H 0.05 2.63 8.14 -2.39 -0.02 2.61 16 28 H 0.10 3.54 8.07 -2.38 -0.02 3.52 16 29 H 0.04 2.06 7.42 -2.39 -0.02 2.04 16 30 H 0.09 1.01 8.14 -2.39 -0.02 0.99 16 31 H 0.08 1.46 5.98 -2.39 -0.01 1.44 16 32 H 0.09 1.20 6.44 -2.39 -0.02 1.19 16 33 H 0.09 2.04 7.40 -2.39 -0.02 2.03 16 34 H 0.15 1.27 8.11 -2.39 -0.02 1.25 16 35 H 0.11 1.87 8.01 -2.39 -0.02 1.85 16 36 H 0.05 1.62 7.30 -2.39 -0.02 1.60 16 37 H 0.21 -1.44 8.06 -2.91 -0.02 -1.46 16 38 H 0.21 -3.19 8.06 -2.91 -0.02 -3.21 16 39 H 0.21 -2.05 8.06 -2.91 -0.02 -2.07 16 40 H 0.34 13.65 9.30 -74.05 -0.69 12.96 16 41 H 0.09 1.26 8.14 -2.39 -0.02 1.24 16 42 H 0.08 1.25 8.14 -2.39 -0.02 1.23 16 Total: -1.00 -114.42 357.56 -2.59 -117.01 By element: Atomic # 1 Polarization: 34.74 SS G_CDS: -1.03 Total: 33.71 kcal Atomic # 6 Polarization: 24.48 SS G_CDS: 5.27 Total: 29.75 kcal Atomic # 7 Polarization: -99.89 SS G_CDS: -2.56 Total: -102.45 kcal Atomic # 8 Polarization: -73.74 SS G_CDS: -4.26 Total: -78.01 kcal Total: -114.42 -2.59 -117.01 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. REAL300019760943.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 233.167 kcal (2) G-P(sol) polarization free energy of solvation -114.418 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 118.749 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.589 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.007 kcal (6) G-S(sol) free energy of system = (1) + (5) 116.160 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.74 seconds