Wall clock time and date at job start Thu Jan 16 2020 23:21:04 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= 0 * 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 1.50704 * 1 3 3 C 1.38173 * 120.01121 * 2 1 4 4 C 1.38267 * 120.02402 * 180.02562 * 3 2 1 5 5 C 1.50700 * 119.97276 * 179.97438 * 4 3 2 6 6 N 1.46897 * 109.47497 * 140.01957 * 5 4 3 7 7 H 1.00901 * 109.47102 * 305.84702 * 6 5 4 8 8 H 1.00898 * 109.47132 * 65.84221 * 6 5 4 9 9 C 1.46905 * 109.47627 * 185.84588 * 6 5 4 10 10 C 1.50697 * 109.47189 * 183.65284 * 9 6 5 11 11 C 1.37951 * 120.06319 * 105.88613 * 10 9 6 12 12 C 1.38398 * 120.11684 * 179.71960 * 11 10 9 13 13 C 1.38339 * 120.24480 * 0.55117 * 12 11 10 14 14 C 1.37992 * 120.12824 * 359.72686 * 13 12 11 15 15 C 1.39376 * 119.87275 * 359.97438 * 14 13 12 16 Xx 1.56997 * 120.12125 * 180.02562 * 15 14 13 17 16 O 1.41995 * 119.99959 * 310.51116 * 16 15 14 18 17 O 1.42005 * 120.00083 * 130.50861 * 16 15 14 19 18 C 1.50701 * 109.47160 * 260.01602 * 5 4 3 20 19 O 1.21931 * 119.99567 * 78.73318 * 19 5 4 21 20 O 1.21922 * 120.00484 * 258.74049 * 19 5 4 22 21 C 1.38218 * 120.05313 * 359.97438 * 4 3 2 23 22 C 1.38221 * 120.02741 * 0.02562 * 22 4 3 24 23 C 1.38443 * 119.96975 * 359.97396 * 23 22 4 25 24 F 1.35098 * 120.01953 * 179.72380 * 24 23 22 26 25 H 1.09004 * 109.46344 * 269.94941 * 1 2 3 27 26 H 1.08996 * 109.47459 * 29.95246 * 1 2 3 28 27 H 1.08996 * 109.47128 * 149.95572 * 1 2 3 29 28 H 1.08000 * 119.98705 * 0.02562 * 3 2 1 30 29 H 1.09001 * 109.47432 * 20.01635 * 5 4 3 31 30 H 1.09001 * 109.46471 * 303.65041 * 9 6 5 32 31 H 1.08996 * 109.46820 * 63.64610 * 9 6 5 33 32 H 1.07996 * 119.93879 * 359.97438 * 11 10 9 34 33 H 1.07999 * 119.87012 * 180.27581 * 12 11 10 35 34 H 1.08006 * 119.93808 * 179.74895 * 13 12 11 36 35 H 1.08000 * 120.06701 * 179.97438 * 14 13 12 37 36 H 0.96703 * 114.00468 * 4.89898 * 17 16 15 38 37 H 0.96704 * 113.99909 * 0.02562 * 18 16 15 39 38 H 1.07999 * 119.98614 * 180.02562 * 22 4 3 40 39 H 1.07999 * 120.01674 * 179.97438 * 23 22 4 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 1.5070 0.0000 0.0000 3 6 2.1981 1.1965 0.0000 4 6 3.5808 1.1968 -0.0005 5 6 4.3334 2.5024 -0.0011 6 7 5.4977 2.3969 0.8883 7 1 5.1963 2.0943 1.8024 8 1 6.1501 1.7265 0.5102 9 6 6.1511 3.7082 0.9974 10 6 7.3960 3.5808 1.8371 11 6 8.6390 3.6144 1.2397 12 6 9.7831 3.5034 2.0104 13 6 9.6871 3.3467 3.3815 14 6 8.4488 3.3060 3.9890 15 6 7.2934 3.4236 3.2185 16 8 5.5692 2.3387 4.8187 17 8 4.9168 4.3780 3.6084 18 6 4.7971 2.8143 -1.4007 19 8 4.0141 3.2753 -2.2138 20 8 5.9551 2.6056 -1.7200 21 6 4.2733 0.0006 -0.0005 22 6 3.5841 -1.1976 -0.0005 23 6 2.1997 -1.1991 0.0000 24 9 1.5251 -2.3696 -0.0056 25 1 -0.3632 -0.0009 1.0277 26 1 -0.3634 0.8904 -0.5131 27 1 -0.3633 -0.8896 -0.5145 28 1 1.6581 2.1318 0.0004 29 1 3.6785 3.2995 0.3507 30 1 6.4187 4.0646 0.0027 31 1 5.4678 4.4167 1.4656 32 1 8.7194 3.7318 0.1691 33 1 10.7543 3.5347 1.5390 34 1 10.5832 3.2565 3.9778 35 1 8.3750 3.1832 5.0595 36 1 6.3111 1.7496 5.0129 37 1 5.2204 5.0428 2.9751 38 1 5.3533 0.0021 -0.0005 39 1 4.1254 -2.1321 -0.0010 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018077809.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:21:04 Heat of formation + Delta-G solvation = 51.777475 kcal Electronic energy + Delta-G solvation = -27310.019394 eV Core-core repulsion = 23063.352545 eV Total energy + Delta-G solvation = -4246.666849 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.133 amu Computer time = 1.66 seconds Orbital eigenvalues (eV) -50.08951 -42.73223 -40.80421 -39.80154 -38.80090 -35.30437 -34.63123 -33.71082 -33.55557 -33.30003 -32.35611 -31.85703 -28.62231 -27.98560 -27.17493 -24.03959 -23.88653 -22.94697 -22.60291 -21.17376 -19.71527 -19.00662 -18.60021 -18.21909 -17.35068 -17.25335 -16.86891 -16.78699 -16.60854 -16.10978 -16.00498 -15.87414 -15.57877 -15.47042 -15.38156 -14.82678 -14.66837 -14.47150 -14.41769 -14.30091 -14.19357 -13.80112 -13.41486 -13.30868 -13.10645 -12.84128 -12.63804 -12.18320 -11.76349 -11.61172 -10.71674 -10.65767 -10.63807 -10.54235 -10.48791 -10.33305 -10.07819 -9.58575 -6.98005 -2.94081 -0.68424 -0.33563 -0.25911 0.00291 0.90495 2.06993 2.15136 2.30811 2.50169 2.77994 2.83378 3.04170 3.08246 3.20636 3.34501 3.46787 3.54802 3.61562 3.68224 3.77405 3.83715 3.85410 3.95966 4.04405 4.09999 4.17772 4.31132 4.44421 4.51456 4.60067 4.60430 4.71054 4.73689 4.90466 4.95177 4.99575 5.05000 5.05995 5.12271 5.25873 5.63689 6.07739 6.34644 7.64690 7.85807 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.119 4.119 2 C -0.123 4.123 3 C -0.072 4.072 4 C -0.118 4.118 5 C 0.033 3.967 6 N -0.468 5.468 7 H 0.433 0.567 8 H 0.435 0.565 9 C 0.037 3.963 10 C -0.126 4.126 11 C -0.041 4.041 12 C -0.090 4.090 13 C -0.041 4.041 14 C -0.111 4.111 15 C 0.214 3.786 16 O -0.612 6.612 17 O -0.637 6.637 18 C 0.493 3.507 19 O -0.698 6.698 20 O -0.684 6.684 21 C -0.093 4.093 22 C -0.142 4.142 23 C 0.086 3.914 24 F -0.142 7.142 25 H 0.087 0.913 26 H 0.083 0.917 27 H 0.069 0.931 28 H 0.147 0.853 29 H 0.155 0.845 30 H 0.150 0.850 31 H 0.147 0.853 32 H 0.186 0.814 33 H 0.189 0.811 34 H 0.199 0.801 35 H 0.182 0.818 36 H 0.337 0.663 37 H 0.325 0.675 38 H 0.164 0.836 39 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.400 -0.397 9.742 18.227 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 -0.176 4.176 2 C -0.123 4.123 3 C -0.091 4.091 4 C -0.119 4.119 5 C -0.074 4.074 6 N 0.037 4.963 7 H 0.268 0.732 8 H 0.271 0.729 9 C -0.085 4.085 10 C -0.127 4.127 11 C -0.059 4.059 12 C -0.107 4.107 13 C -0.058 4.058 14 C -0.129 4.129 15 C 0.199 3.801 16 O -0.438 6.438 17 O -0.463 6.463 18 C 0.327 3.673 19 O -0.611 6.611 20 O -0.600 6.600 21 C -0.112 4.112 22 C -0.160 4.160 23 C 0.067 3.933 24 F -0.121 7.121 25 H 0.106 0.894 26 H 0.102 0.898 27 H 0.087 0.913 28 H 0.165 0.835 29 H 0.172 0.828 30 H 0.168 0.832 31 H 0.165 0.835 32 H 0.203 0.797 33 H 0.206 0.794 34 H 0.216 0.784 35 H 0.199 0.801 36 H 0.171 0.829 37 H 0.160 0.840 38 H 0.182 0.818 39 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 14.455 -0.133 9.554 17.327 hybrid contribution -0.947 -0.517 0.338 1.131 sum 13.508 -0.650 9.892 16.755 Atomic orbital electron populations 1.20827 0.88861 1.04051 1.03822 1.20185 0.98355 0.91681 1.02122 1.20945 0.93201 0.98221 0.96690 1.19394 0.94257 0.92809 1.05421 1.23141 0.87977 0.99819 0.96425 1.43808 1.16574 1.17644 1.18311 0.73245 0.72903 1.22710 0.94363 0.84873 1.06506 1.19966 0.95765 1.09208 0.87746 1.21875 0.86904 0.94225 1.02909 1.22262 1.01114 0.93639 0.93707 1.22052 0.94690 0.93733 0.95349 1.22132 0.86223 0.99824 1.04706 1.30046 0.59210 1.06217 0.84643 1.94167 1.29673 1.52652 1.67269 1.94245 1.35804 1.49734 1.66527 1.18254 0.85806 0.77805 0.85408 1.90876 1.61292 1.55441 1.53513 1.90765 1.23136 1.64599 1.81504 1.21052 1.01445 0.90240 0.98418 1.21368 0.91711 1.00964 1.01975 1.17947 0.91039 0.80952 1.03391 1.91489 1.80654 1.46128 1.93812 0.89449 0.89824 0.91253 0.83533 0.82780 0.83203 0.83543 0.79661 0.79389 0.78383 0.80062 0.82913 0.84023 0.81810 0.81836 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.28 9.84 71.24 0.70 0.42 16 2 C -0.12 -0.60 5.89 -19.82 -0.12 -0.72 16 3 C -0.07 -0.28 9.32 22.26 0.21 -0.07 16 4 C -0.12 -0.11 4.82 -19.86 -0.10 -0.20 16 5 C 0.03 -0.04 2.52 43.42 0.11 0.07 16 6 N -0.47 6.40 1.26 -503.38 -0.63 5.76 16 7 H 0.43 -7.12 8.52 -89.69 -0.76 -7.88 16 8 H 0.43 -7.49 6.47 -89.70 -0.58 -8.07 16 9 C 0.04 -0.55 4.92 85.56 0.42 -0.13 16 10 C -0.13 2.39 5.36 -19.65 -0.11 2.28 16 11 C -0.04 0.91 9.66 22.24 0.21 1.13 16 12 C -0.09 2.28 10.04 22.33 0.22 2.50 16 13 C -0.04 1.03 10.03 22.24 0.22 1.26 16 14 C -0.11 2.30 9.91 22.49 0.22 2.52 16 15 C 0.21 -3.37 8.79 22.83 0.20 -3.17 16 16 O -0.61 -2.92 17.89 -127.47 -2.28 -5.20 16 17 O -0.64 -3.31 16.97 -127.47 -2.16 -5.48 16 18 C 0.49 7.51 6.40 71.24 0.46 7.97 16 19 O -0.70 -20.53 18.00 19.02 0.34 -20.19 16 20 O -0.68 -11.41 15.81 19.05 0.30 -11.11 16 21 C -0.09 0.23 9.30 22.26 0.21 0.44 16 22 C -0.14 -0.04 10.03 22.31 0.22 0.18 16 23 C 0.09 0.45 7.24 22.38 0.16 0.61 16 24 F -0.14 -1.07 16.48 44.97 0.74 -0.33 16 25 H 0.09 0.02 8.14 -2.38 -0.02 0.00 16 26 H 0.08 0.08 8.08 -2.39 -0.02 0.07 16 27 H 0.07 0.22 7.64 -2.39 -0.02 0.20 16 28 H 0.15 0.30 8.04 -2.91 -0.02 0.28 16 29 H 0.15 -0.50 7.96 -2.39 -0.02 -0.52 16 30 H 0.15 -1.68 6.14 -2.39 -0.01 -1.70 16 31 H 0.15 -2.14 5.06 -2.39 -0.01 -2.16 16 32 H 0.19 -4.26 7.99 -2.91 -0.02 -4.29 16 33 H 0.19 -5.51 8.06 -2.91 -0.02 -5.54 16 34 H 0.20 -6.04 8.06 -2.91 -0.02 -6.06 16 35 H 0.18 -3.95 8.06 -2.91 -0.02 -3.97 16 36 H 0.34 -1.98 8.86 -74.05 -0.66 -2.64 16 37 H 0.32 -1.25 6.72 -74.05 -0.50 -1.75 16 38 H 0.16 -1.72 6.76 -2.91 -0.02 -1.74 16 39 H 0.16 -0.72 8.06 -2.91 -0.02 -0.75 16 Total: 0.00 -64.77 339.09 -3.20 -67.96 By element: Atomic # 1 Polarization: -43.74 SS G_CDS: -2.76 Total: -46.50 kcal Atomic # 6 Polarization: 11.82 SS G_CDS: 3.26 Total: 15.07 kcal Atomic # 7 Polarization: 6.40 SS G_CDS: -0.63 Total: 5.76 kcal Atomic # 8 Polarization: -38.17 SS G_CDS: -3.80 Total: -41.97 kcal Atomic # 9 Polarization: -1.07 SS G_CDS: 0.74 Total: -0.33 kcal Total: -64.77 -3.20 -67.96 kcal The number of atoms in the molecule is 39 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. REAL300018077809.mol2 40 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 119.742 kcal (2) G-P(sol) polarization free energy of solvation -64.768 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.974 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.197 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -67.964 kcal (6) G-S(sol) free energy of system = (1) + (5) 51.777 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.66 seconds