Wall clock time and date at job start Thu Jan 16 2020 19:18:25 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 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.50700 * 119.99903 * 180.02562 * 2 1 3 5 5 C 1.52996 * 109.47280 * 94.99545 * 4 2 1 6 6 N 1.46506 * 109.46865 * 65.00195 * 5 4 2 7 7 S 1.65594 * 120.00128 * 215.00203 * 6 5 4 8 8 O 1.42098 * 106.40192 * 178.53913 * 7 6 5 9 9 O 1.42104 * 106.40144 * 311.45555 * 7 6 5 10 10 C 1.76197 * 107.22032 * 64.99711 * 7 6 5 11 11 C 1.38214 * 120.00199 * 270.27278 * 10 7 6 12 12 C 1.38251 * 120.00075 * 179.97438 * 11 10 7 13 13 C 1.38213 * 120.00268 * 359.97438 * 12 11 10 14 14 C 1.38252 * 119.99639 * 359.96810 * 13 12 11 15 Xx 1.81002 * 119.99844 * 179.97438 * 14 13 12 16 15 F 6.98376 * 80.51495 * 328.99519 * 2 1 3 17 16 F 1.61006 * 89.99936 * 315.00236 * 15 14 13 18 17 F 1.60997 * 90.00030 * 135.00423 * 15 14 13 19 18 F 1.60998 * 90.00084 * 45.00268 * 15 14 13 20 19 F 1.60999 * 90.00269 * 225.00279 * 15 14 13 21 20 C 1.38212 * 120.00179 * 359.82181 * 14 13 12 22 21 C 1.50703 * 109.47147 * 184.99932 * 5 4 2 23 22 O 1.21917 * 119.99955 * 90.00609 * 22 5 4 24 23 O 1.21925 * 119.99701 * 269.99948 * 22 5 4 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08999 * 109.47280 * 90.00097 * 3 2 1 28 27 H 1.08997 * 109.47027 * 210.00056 * 3 2 1 29 28 H 1.09000 * 109.47497 * 330.00290 * 3 2 1 30 29 H 1.08999 * 109.47155 * 215.00070 * 4 2 1 31 30 H 1.09007 * 109.46811 * 335.00207 * 4 2 1 32 31 H 1.09002 * 109.47509 * 305.00254 * 5 4 2 33 32 H 0.97000 * 119.99724 * 34.99656 * 6 5 4 34 33 H 1.08004 * 119.99386 * 359.97438 * 11 10 7 35 34 H 1.08003 * 119.99892 * 179.97438 * 12 11 10 36 35 H 1.07996 * 120.00213 * 179.97438 * 13 12 11 37 36 H 1.08003 * 119.99977 * 179.97438 * 21 14 13 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 2.0635 -1.3051 -0.0006 5 6 2.4273 -1.6834 -1.4377 6 7 3.3630 -0.6954 -1.9807 7 16 3.2903 -0.2786 -3.5817 8 8 4.2897 0.7109 -3.7845 9 8 3.2432 -1.4969 -4.3118 10 6 1.7408 0.5184 -3.8433 11 6 0.6305 -0.2270 -4.1930 12 6 -0.5854 0.3983 -4.3977 13 6 -0.6909 1.7687 -4.2523 14 6 0.4193 2.5141 -3.9015 15 9 0.1592 5.9041 -3.5482 16 9 -0.5680 4.3879 -5.0772 17 9 1.1307 4.2298 -2.3463 18 9 -1.0809 4.1158 -2.8756 19 9 1.6435 4.5021 -4.5479 20 6 1.6339 1.8885 -3.6925 21 6 3.0716 -3.0457 -1.4509 22 8 2.3837 -4.0441 -1.5787 23 8 4.2807 -3.1493 -1.3338 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 2.2452 1.6197 1.0276 27 1 3.0159 1.1747 -0.5138 28 1 1.4745 2.0648 -0.5138 29 1 2.9742 -1.1992 0.5889 30 1 1.4385 -2.0857 0.4334 31 1 1.5244 -1.7025 -2.0481 32 1 4.0251 -0.2854 -1.4024 33 1 0.7130 -1.2979 -4.3061 34 1 -1.4528 -0.1841 -4.6713 35 1 -1.6406 2.2572 -4.4127 36 1 2.5013 2.4709 -3.4188 RHF calculation, no. of doubly occupied orbitals= 66 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300017045393.mol2 37 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 19:18:25 Heat of formation + Delta-G solvation = 211.949366 kcal Electronic energy + Delta-G solvation = -35061.593019 eV Core-core repulsion = 29262.348891 eV Total energy + Delta-G solvation = -5799.244128 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 13.85 seconds Orbital eigenvalues (eV) -43.45556 -41.54355 -40.73742 -40.17180 -40.09095 -39.98252 -39.88472 -39.74373 -39.23964 -38.38983 -37.88882 -36.49386 -32.91560 -32.04930 -31.82122 -28.57051 -26.84681 -24.78978 -23.73021 -22.91202 -22.16726 -20.65764 -19.79345 -19.46110 -19.06316 -18.64881 -18.39232 -17.80768 -17.48505 -17.07718 -16.30248 -16.17965 -15.67492 -15.35616 -15.07422 -14.63866 -14.43572 -14.13759 -14.04242 -13.94547 -13.83632 -13.74431 -13.51379 -13.41546 -13.14061 -13.06611 -12.95844 -12.50141 -12.37285 -12.05309 -11.99283 -11.29391 -11.00059 -10.94303 -10.80301 -10.63145 -10.44019 -10.36950 -10.25105 -10.08922 -9.88154 -9.71027 -9.54519 -9.20324 -8.60054 -8.46673 -5.59037 -2.74576 -2.05644 -1.00437 -0.83292 -0.11200 -0.06809 0.42691 0.58327 0.80373 1.59342 1.91056 2.13932 2.19126 2.42363 2.60735 3.07072 3.35907 3.44804 3.54924 3.57339 3.82912 3.97070 4.05162 4.24457 4.33264 4.37233 4.39610 4.47820 4.54970 4.62960 4.74243 4.85931 4.88330 4.94063 5.25164 5.32734 5.40000 5.43258 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014046 B = 0.004465 C = 0.004162 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1993.039721 B = 6269.814894 C = 6725.268745 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.035 4.035 2 C -0.128 4.128 3 C -0.163 4.163 4 C -0.076 4.076 5 C 0.230 3.770 6 N -0.928 5.928 7 S 2.687 3.313 8 O -0.925 6.925 9 O -0.877 6.877 10 C -0.663 4.663 11 C -0.023 4.023 12 C -0.063 4.063 13 C -0.098 4.098 14 C 0.402 3.598 15 F -0.288 7.288 16 F -0.616 7.616 17 F -0.551 7.551 18 F -0.580 7.580 19 F -0.606 7.606 20 C -0.047 4.047 21 C 0.544 3.456 22 O -0.274 6.274 23 O -0.298 6.298 24 H 0.091 0.909 25 H 0.197 0.803 26 H 0.109 0.891 27 H 0.084 0.916 28 H 0.027 0.973 29 H 0.170 0.830 30 H 0.213 0.787 31 H 0.268 0.732 32 H 0.475 0.525 33 H 0.254 0.746 34 H 0.230 0.770 35 H 0.125 0.875 36 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.631 -52.413 19.606 56.782 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 -0.074 4.074 2 C -0.132 4.132 3 C -0.219 4.219 4 C -0.113 4.113 5 C 0.096 3.904 6 N -0.689 5.689 7 S 2.776 3.224 8 O -0.914 6.914 9 O -0.867 6.867 10 C -0.748 4.748 11 C -0.041 4.041 12 C -0.081 4.081 13 C -0.117 4.117 14 C 0.391 3.609 15 F -0.288 7.288 16 F -0.614 7.614 17 F -0.549 7.549 18 F -0.575 7.575 19 F -0.603 7.603 20 C -0.066 4.066 21 C 0.347 3.653 22 O -0.162 6.162 23 O -0.187 6.187 24 H 0.109 0.891 25 H 0.214 0.786 26 H 0.128 0.872 27 H 0.103 0.897 28 H 0.046 0.954 29 H 0.188 0.812 30 H 0.230 0.770 31 H 0.283 0.717 32 H 0.323 0.677 33 H 0.270 0.730 34 H 0.247 0.753 35 H 0.142 0.858 36 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 10.611 -53.270 18.781 57.472 hybrid contribution -0.372 4.394 -0.060 4.411 sum 10.239 -48.876 18.720 53.331 Atomic orbital electron populations 1.25650 0.95208 1.07168 0.79382 1.21851 0.95379 0.92896 1.03068 1.21419 1.01041 0.95179 1.04243 1.22954 1.07660 0.96845 0.83841 1.29217 0.85742 0.67211 1.08184 1.58723 1.39213 1.35307 1.35661 1.03144 0.72810 0.74073 0.72411 1.93789 1.56050 1.60813 1.80793 1.93782 1.85730 1.42370 1.64794 1.30687 1.23780 0.97986 1.22342 1.22081 0.87816 1.03704 0.90505 1.22058 1.02525 0.86215 0.97313 1.22422 0.98808 0.95493 0.94928 1.24957 0.95336 0.43141 0.97491 1.99920 1.85591 1.50737 1.92576 1.99900 1.97926 1.92833 1.70737 1.99882 1.72383 1.93322 1.89326 1.99883 1.70180 1.97290 1.90191 1.99878 1.78213 1.87637 1.94554 1.20770 0.96471 0.93140 0.96264 1.22217 0.87310 0.81731 0.74017 1.91442 1.60684 1.01414 1.62683 1.91439 1.14129 1.48690 1.64490 0.89057 0.78604 0.87248 0.89737 0.95395 0.81215 0.77043 0.71734 0.67734 0.72982 0.75309 0.85757 0.85145 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 256. 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 -0.03 0.18 13.89 67.78 0.94 1.12 16 2 C -0.13 0.86 5.14 -16.49 -0.08 0.78 16 3 C -0.16 -1.49 9.92 71.23 0.71 -0.79 16 4 C -0.08 1.65 4.96 29.85 0.15 1.79 16 5 C 0.23 -4.02 2.62 44.24 0.12 -3.90 16 6 N -0.93 6.82 4.02 -172.51 -0.69 6.13 16 7 S 2.69 22.41 5.65 -56.49 -0.32 22.09 16 8 O -0.92 -20.75 17.28 -128.00 -2.21 -22.96 16 9 O -0.88 -3.82 17.05 -128.00 -2.18 -6.00 16 10 C -0.66 -13.72 5.82 22.27 0.13 -13.59 16 11 C -0.02 -0.22 8.88 22.27 0.20 -0.02 16 12 C -0.06 -1.26 10.05 22.27 0.22 -1.04 16 13 C -0.10 -4.80 8.62 22.27 0.19 -4.61 16 14 C 0.40 26.59 4.82 22.27 0.11 26.70 16 15 F -0.29 -33.21 16.65 44.97 0.75 -32.46 16 16 F -0.62 -66.24 15.30 44.97 0.69 -65.55 16 17 F -0.55 -53.83 15.31 44.97 0.69 -53.15 16 18 F -0.58 -58.66 15.32 44.97 0.69 -57.97 16 19 F -0.61 -64.42 15.31 44.97 0.69 -63.74 16 20 C -0.05 -2.23 8.10 22.27 0.18 -2.05 16 21 C 0.54 -7.67 7.23 71.24 0.52 -7.16 16 22 O -0.27 3.17 18.00 19.06 0.34 3.51 16 23 O -0.30 2.38 17.59 19.04 0.33 2.71 16 24 H 0.09 0.77 8.04 -2.91 -0.02 0.74 16 25 H 0.20 -3.69 7.99 -2.91 -0.02 -3.71 16 26 H 0.11 0.76 8.14 -2.39 -0.02 0.74 16 27 H 0.08 0.32 6.08 -2.39 -0.01 0.31 16 28 H 0.03 0.78 8.06 -2.39 -0.02 0.76 16 29 H 0.17 -4.46 8.14 -2.39 -0.02 -4.48 16 30 H 0.21 -6.81 7.99 -2.38 -0.02 -6.83 16 31 H 0.27 -7.01 7.21 -2.39 -0.02 -7.02 16 32 H 0.47 -6.00 7.70 -96.75 -0.74 -6.74 16 33 H 0.25 -2.55 7.62 -2.91 -0.02 -2.57 16 34 H 0.23 1.31 8.06 -2.91 -0.02 1.29 16 35 H 0.12 7.33 7.40 -2.91 -0.02 7.31 16 36 H 0.13 7.39 6.96 -2.91 -0.02 7.37 16 Total: -1.00 -284.13 346.89 1.16 -282.97 By element: Atomic # 1 Polarization: -11.85 SS G_CDS: -0.99 Total: -12.83 kcal Atomic # 6 Polarization: -6.13 SS G_CDS: 3.37 Total: -2.75 kcal Atomic # 7 Polarization: 6.82 SS G_CDS: -0.69 Total: 6.13 kcal Atomic # 8 Polarization: -19.02 SS G_CDS: -3.72 Total: -22.73 kcal Atomic # 9 Polarization: -276.37 SS G_CDS: 3.50 Total: -272.87 kcal Atomic # 16 Polarization: 22.41 SS G_CDS: -0.32 Total: 22.09 kcal Total: -284.13 1.16 -282.97 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. REAL300017045393.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 494.923 kcal (2) G-P(sol) polarization free energy of solvation -284.132 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 210.791 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.158 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -282.973 kcal (6) G-S(sol) free energy of system = (1) + (5) 211.949 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.85 seconds