Wall clock time and date at job start Mon Jan 13 2020 20:57:34 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 C 1.52997 * 109.47127 * 239.99836 * 2 1 3 6 6 H 1.09002 * 109.47153 * 180.02562 * 5 2 1 7 7 N 1.46500 * 109.47007 * 60.00219 * 5 2 1 8 8 S 1.65602 * 119.99755 * 144.99922 * 7 5 2 9 9 O 1.42105 * 106.40042 * 178.54217 * 8 7 5 10 10 O 1.42095 * 106.40118 * 311.45672 * 8 7 5 11 11 C 1.76195 * 107.21968 * 65.00346 * 8 7 5 12 12 C 1.38213 * 119.99535 * 270.27459 * 11 8 7 13 13 C 1.38259 * 119.99687 * 180.02562 * 12 11 8 14 14 C 1.38215 * 120.00322 * 359.97404 * 13 12 11 15 15 C 1.38259 * 119.99722 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.99903 * 179.97438 * 15 14 13 17 16 F 9.48035 * 79.13861 * 239.81779 * 2 1 3 18 17 F 1.61003 * 89.99842 * 314.99943 * 16 15 14 19 18 F 1.60995 * 89.99924 * 134.99955 * 16 15 14 20 19 F 1.61000 * 89.99892 * 45.00228 * 16 15 14 21 20 F 1.61000 * 90.00108 * 225.00228 * 16 15 14 22 21 C 1.38210 * 119.99903 * 359.81986 * 15 14 13 23 22 C 1.50701 * 109.47212 * 300.00129 * 5 2 1 24 23 O 1.21925 * 119.99812 * 89.99951 * 23 5 2 25 24 O 1.21916 * 119.99879 * 269.99804 * 23 5 2 26 25 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 29 28 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 30 29 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 31 30 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 32 31 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 33 32 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 34 33 H 1.09000 * 109.47486 * 299.99829 * 4 2 1 35 34 H 0.96996 * 119.99989 * 324.99972 * 7 5 2 36 35 H 1.08002 * 120.00640 * 359.97020 * 12 11 8 37 36 H 1.08004 * 119.99831 * 179.97438 * 13 12 11 38 37 H 1.07992 * 120.00274 * 179.97438 * 14 13 12 39 38 H 1.08004 * 119.99778 * 179.97438 * 22 15 14 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 2.0401 -0.7213 -1.2492 6 1 3.1301 -0.7217 -1.2490 7 7 1.5518 -0.0306 -2.4454 8 16 2.5013 0.0514 -3.7997 9 8 1.7419 0.7444 -4.7807 10 8 3.7844 0.4796 -3.3647 11 6 2.7017 -1.5942 -4.3966 12 6 3.7552 -2.3684 -3.9483 13 6 3.9128 -3.6595 -4.4171 14 6 3.0165 -4.1762 -5.3337 15 6 1.9620 -3.4021 -5.7813 16 9 -0.2564 -4.6809 -8.0483 17 9 2.0126 -4.6708 -7.8443 18 9 -0.4351 -3.4860 -6.1199 19 9 0.7178 -5.4492 -6.1407 20 9 0.8596 -2.7076 -7.8235 21 6 1.8021 -2.1129 -5.3094 22 6 1.5377 -2.1421 -1.2492 23 8 0.4724 -2.4120 -1.7772 24 8 2.1966 -3.0216 -0.7213 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.6767 1.9563 0.8900 29 1 3.1301 1.4425 0.0005 30 1 1.6767 1.9563 -0.8900 31 1 1.6767 -1.7489 1.2493 32 1 3.1300 -0.7217 1.2491 33 1 1.6766 -0.2074 2.1393 34 1 0.6723 0.3786 -2.4441 35 1 4.4559 -1.9646 -3.2324 36 1 4.7362 -4.2644 -4.0671 37 1 3.1398 -5.1845 -5.7002 38 1 0.9786 -1.5080 -5.6594 RHF calculation, no. of doubly occupied orbitals= 67 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007629539.mol2 39 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 20:57:34 Heat of formation + Delta-G solvation = 187.876578 kcal Electronic energy + Delta-G solvation = -35804.094579 eV Core-core repulsion = 29976.495098 eV Total energy + Delta-G solvation = -5827.599481 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 23.76 seconds Orbital eigenvalues (eV) -44.15968 -41.30561 -40.82808 -40.32751 -40.28701 -40.22725 -40.06922 -40.04977 -39.24939 -38.98087 -37.88611 -36.12393 -33.01983 -32.13032 -30.00601 -28.64903 -28.23616 -24.87719 -23.86624 -23.65673 -22.20255 -21.42062 -20.30111 -19.82661 -19.13182 -19.10001 -18.92664 -17.83848 -17.52979 -17.19961 -16.32055 -16.01208 -15.45589 -15.22836 -14.86733 -14.76623 -14.43838 -14.18280 -14.09456 -14.01378 -13.99905 -13.81383 -13.75490 -13.58300 -13.15262 -13.12571 -12.82044 -12.68909 -12.50452 -12.24803 -12.16317 -11.96880 -11.80242 -11.46935 -11.17297 -10.95844 -10.91337 -10.78845 -10.49136 -10.22562 -10.03607 -9.97743 -9.69428 -9.42358 -9.39745 -9.31716 -8.33465 -5.66505 -2.83914 -2.10680 -1.12845 -0.93383 -0.50829 -0.22425 0.15356 0.47601 1.50628 1.72135 1.81510 2.08386 2.36576 2.51960 3.22429 3.28475 3.33214 3.34106 3.47441 3.58738 3.72411 3.85172 3.93503 4.09404 4.26508 4.33390 4.44166 4.50263 4.54043 4.73486 4.75101 4.78037 4.80902 4.89517 5.17039 5.21618 5.28773 5.31431 5.37603 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014488 B = 0.004201 C = 0.003983 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1932.121252 B = 6663.190536 C = 7028.927697 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.200 4.200 2 C -0.045 4.045 3 C -0.142 4.142 4 C -0.179 4.179 5 C 0.221 3.779 6 H 0.315 0.685 7 N -0.899 5.899 8 S 2.693 3.307 9 O -0.914 6.914 10 O -0.843 6.843 11 C -0.682 4.682 12 C -0.028 4.028 13 C -0.069 4.069 14 C -0.100 4.100 15 C 0.408 3.592 16 F -0.339 7.339 17 F -0.598 7.598 18 F -0.564 7.564 19 F -0.573 7.573 20 F -0.595 7.595 21 C -0.053 4.053 22 C 0.517 3.483 23 O -0.266 6.266 24 O -0.225 6.225 25 H 0.084 0.916 26 H 0.063 0.937 27 H 0.127 0.873 28 H 0.135 0.865 29 H 0.122 0.878 30 H 0.085 0.915 31 H 0.065 0.935 32 H 0.121 0.879 33 H 0.121 0.879 34 H 0.474 0.526 35 H 0.266 0.734 36 H 0.233 0.767 37 H 0.127 0.873 38 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.502 32.306 55.018 66.715 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 -0.257 4.257 2 C -0.049 4.049 3 C -0.199 4.199 4 C -0.236 4.236 5 C 0.084 3.916 6 H 0.329 0.671 7 N -0.663 5.663 8 S 2.778 3.222 9 O -0.904 6.904 10 O -0.833 6.833 11 C -0.765 4.765 12 C -0.045 4.045 13 C -0.086 4.086 14 C -0.118 4.118 15 C 0.398 3.602 16 F -0.339 7.339 17 F -0.595 7.595 18 F -0.561 7.561 19 F -0.570 7.570 20 F -0.592 7.592 21 C -0.072 4.072 22 C 0.318 3.682 23 O -0.153 6.153 24 O -0.112 6.112 25 H 0.103 0.897 26 H 0.082 0.918 27 H 0.145 0.855 28 H 0.153 0.847 29 H 0.141 0.859 30 H 0.104 0.896 31 H 0.084 0.916 32 H 0.139 0.861 33 H 0.139 0.861 34 H 0.321 0.679 35 H 0.282 0.718 36 H 0.249 0.751 37 H 0.145 0.855 38 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 19.690 32.231 54.508 66.315 hybrid contribution -2.981 -2.479 -3.034 4.923 sum 16.709 29.752 51.474 61.757 Atomic orbital electron populations 1.22734 0.90761 1.04641 1.07556 1.22758 0.99848 0.94947 0.87316 1.22885 1.06303 0.82917 1.07827 1.22596 1.05908 1.00368 0.94735 1.29459 1.07638 0.64171 0.90324 0.67123 1.58934 1.35584 1.42626 1.29192 1.03384 0.74601 0.71697 0.72521 1.93814 1.71604 1.69657 1.55363 1.93789 1.33287 1.76305 1.79873 1.31147 1.05810 1.26861 1.12659 1.22307 0.93199 0.91379 0.97656 1.22146 0.96935 0.97546 0.91989 1.22459 0.90739 1.02719 0.95901 1.24927 0.73849 0.88671 0.72763 1.99999 1.82746 1.93713 1.57481 1.99882 1.74654 1.96350 1.88593 1.99872 1.86933 1.99252 1.70045 1.99877 1.98550 1.88033 1.70555 1.99881 1.87897 1.82619 1.88767 1.20989 1.00011 0.92050 0.94156 1.23242 0.85255 0.81934 0.77786 1.91657 1.27759 1.37748 1.58095 1.91454 1.59014 1.03301 1.57413 0.89713 0.91806 0.85489 0.84663 0.85946 0.89583 0.91650 0.86058 0.86090 0.67860 0.71835 0.75052 0.85478 0.84507 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 468. 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 -0.20 3.11 7.93 71.98 0.57 3.68 16 2 C -0.05 0.95 0.62 -52.18 -0.03 0.91 16 3 C -0.14 3.59 8.32 71.98 0.60 4.19 16 4 C -0.18 3.97 8.11 71.98 0.58 4.55 16 5 C 0.22 -3.40 2.05 44.24 0.09 -3.31 16 6 H 0.31 -9.42 7.50 -2.39 -0.02 -9.44 16 7 N -0.90 7.20 4.34 -172.52 -0.75 6.45 16 8 S 2.69 15.87 5.72 -56.49 -0.32 15.55 16 9 O -0.91 -18.41 17.28 -128.00 -2.21 -20.63 16 10 O -0.84 2.17 16.63 -128.00 -2.13 0.04 16 11 C -0.68 -15.88 5.94 22.27 0.13 -15.75 16 12 C -0.03 -0.34 9.52 22.27 0.21 -0.13 16 13 C -0.07 -1.68 10.05 22.27 0.22 -1.45 16 14 C -0.10 -5.39 8.62 22.27 0.19 -5.20 16 15 C 0.41 29.29 4.82 22.27 0.11 29.40 16 16 F -0.34 -41.12 16.66 44.97 0.75 -40.37 16 17 F -0.60 -66.35 15.32 44.97 0.69 -65.66 16 18 F -0.56 -59.72 15.30 44.97 0.69 -59.03 16 19 F -0.57 -62.03 15.31 44.97 0.69 -61.34 16 20 F -0.59 -65.49 15.32 44.97 0.69 -64.81 16 21 C -0.05 -2.75 8.10 22.27 0.18 -2.57 16 22 C 0.52 -1.41 5.54 71.24 0.39 -1.01 16 23 O -0.27 -2.76 16.61 19.04 0.32 -2.44 16 24 O -0.22 0.61 17.01 19.07 0.32 0.93 16 25 H 0.08 -1.36 6.51 -2.39 -0.02 -1.37 16 26 H 0.06 -0.63 6.64 -2.39 -0.02 -0.65 16 27 H 0.13 -2.36 8.14 -2.39 -0.02 -2.37 16 28 H 0.14 -3.64 8.14 -2.39 -0.02 -3.66 16 29 H 0.12 -3.60 8.14 -2.39 -0.02 -3.62 16 30 H 0.09 -2.13 7.60 -2.39 -0.02 -2.14 16 31 H 0.06 -1.13 6.64 -2.39 -0.02 -1.15 16 32 H 0.12 -3.30 8.14 -2.39 -0.02 -3.32 16 33 H 0.12 -2.83 8.14 -2.39 -0.02 -2.85 16 34 H 0.47 -5.83 7.03 -96.75 -0.68 -6.51 16 35 H 0.27 -2.57 7.62 -2.91 -0.02 -2.59 16 36 H 0.23 2.26 8.06 -2.91 -0.02 2.23 16 37 H 0.13 8.08 7.40 -2.91 -0.02 8.06 16 38 H 0.14 8.28 6.96 -2.91 -0.02 8.25 16 Total: -1.00 -300.16 347.78 1.04 -299.12 By element: Atomic # 1 Polarization: -20.20 SS G_CDS: -0.95 Total: -21.15 kcal Atomic # 6 Polarization: 10.07 SS G_CDS: 3.25 Total: 13.32 kcal Atomic # 7 Polarization: 7.20 SS G_CDS: -0.75 Total: 6.45 kcal Atomic # 8 Polarization: -18.39 SS G_CDS: -3.70 Total: -22.09 kcal Atomic # 9 Polarization: -294.71 SS G_CDS: 3.50 Total: -291.20 kcal Atomic # 16 Polarization: 15.87 SS G_CDS: -0.32 Total: 15.55 kcal Total: -300.16 1.04 -299.12 kcal The number of atoms in the molecule is 38 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. REAL300007629539.mol2 39 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 486.998 kcal (2) G-P(sol) polarization free energy of solvation -300.161 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 186.838 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.039 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -299.122 kcal (6) G-S(sol) free energy of system = (1) + (5) 187.877 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.77 seconds