Wall clock time and date at job start Thu Jan 16 2020 19:59:48 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 H 1.09001 * 109.46998 * 2 1 4 4 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 5 5 C 1.34770 * 120.00256 * 84.99846 * 4 2 1 6 6 O 1.21592 * 120.00149 * 359.97438 * 5 4 2 7 7 C 1.47511 * 120.00254 * 180.02562 * 5 4 2 8 8 N 1.31182 * 122.57712 * 0.28593 * 7 5 4 9 9 S 1.56195 * 108.93568 * 179.97438 * 8 7 5 10 10 N 1.69343 * 97.39927 * 0.02562 * 9 8 7 11 11 C 1.30927 * 106.29917 * 359.75127 * 10 9 8 12 12 O 1.35787 * 123.73818 * 180.02562 * 11 10 9 13 13 C 1.52997 * 109.47127 * 120.00132 * 2 1 3 14 14 C 1.53948 * 113.74309 * 203.32669 * 13 2 1 15 15 N 1.47578 * 86.11700 * 137.95521 * 14 13 2 16 16 C 1.34768 * 134.49301 * 155.36163 * 15 14 13 17 17 O 1.21285 * 120.00181 * 359.97438 * 16 15 14 18 18 C 1.50705 * 120.00105 * 179.97438 * 16 15 14 19 Xx 1.81000 * 109.47242 * 180.02562 * 18 16 15 20 19 F 8.86826 * 110.54113 * 95.91818 * 2 1 3 21 20 F 1.60996 * 90.00142 * 135.00023 * 19 18 16 22 21 F 1.61000 * 90.00061 * 315.00267 * 19 18 16 23 22 F 1.60995 * 90.00074 * 225.00039 * 19 18 16 24 23 F 1.61002 * 90.00129 * 44.99878 * 19 18 16 25 24 C 1.47584 * 91.01399 * 335.35846 * 15 14 13 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 29 28 H 0.97005 * 119.99374 * 264.99912 * 4 2 1 30 29 H 1.08998 * 112.94237 * 71.59228 * 13 2 1 31 30 H 1.08997 * 113.76672 * 252.25468 * 14 13 2 32 31 H 1.08997 * 113.76595 * 23.65177 * 14 13 2 33 32 H 1.08997 * 109.46897 * 300.00091 * 18 16 15 34 33 H 1.08995 * 109.47212 * 59.99957 * 18 16 15 35 34 H 1.08995 * 113.77187 * 270.33827 * 25 15 14 36 35 H 1.09003 * 113.76541 * 138.94416 * 25 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 1 1.8934 1.0277 0.0000 4 7 2.0184 -0.6905 -1.1962 5 6 2.1471 -0.0181 -2.3571 6 8 1.8575 1.1616 -2.4118 7 6 2.6383 -0.7134 -3.5617 8 7 2.9590 -1.9855 -3.5616 9 16 3.4353 -2.3882 -4.9936 10 7 3.2443 -0.8713 -5.7217 11 6 2.7928 -0.0705 -4.7894 12 8 2.5135 1.2426 -4.9935 13 6 2.0401 -0.7213 1.2492 14 6 3.4667 -0.3146 1.6608 15 7 2.9584 -0.3121 3.0463 16 6 3.5238 -0.4655 4.2600 17 8 4.7181 -0.6549 4.3531 18 6 2.6719 -0.4016 5.5016 19 9 4.6418 -0.8563 8.2602 20 9 2.9732 0.5866 7.6926 21 9 4.4560 -1.8693 6.2305 22 9 2.6272 -1.6604 7.5707 23 9 4.8020 0.3777 6.3524 24 6 1.5823 -0.0741 2.5689 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5139 -0.8900 28 1 2.2491 -1.6317 -1.1527 29 1 1.8828 -1.7992 1.2114 30 1 4.2152 -1.0833 1.4688 31 1 3.7640 0.6701 1.3001 32 1 2.1856 0.5721 5.5588 33 1 1.9144 -1.1844 5.4631 34 1 1.3262 0.9812 2.4750 35 1 0.8265 -0.6507 3.1020 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 REAL300033686469.mol2 36 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 19:59:48 Heat of formation + Delta-G solvation = 261.787115 kcal Electronic energy + Delta-G solvation = -32477.653381 eV Core-core repulsion = 26647.437220 eV Total energy + Delta-G solvation = -5830.216161 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 16.18 seconds Orbital eigenvalues (eV) -44.26354 -44.10403 -43.91142 -43.82790 -43.21748 -41.93888 -41.18750 -39.80064 -39.05462 -36.23351 -34.76066 -32.93156 -32.23755 -31.36738 -28.82817 -27.59428 -26.96254 -24.64956 -22.42822 -21.58491 -20.81410 -20.30759 -19.50396 -18.80208 -18.33741 -17.63254 -17.29436 -17.12573 -16.56975 -15.95415 -15.41050 -15.29484 -15.09502 -14.91011 -14.85973 -14.62999 -14.55665 -14.52237 -14.31077 -14.07305 -13.96740 -13.79282 -13.71404 -13.63269 -13.61951 -13.43974 -13.36174 -13.31894 -13.24833 -13.13859 -12.71137 -12.56628 -12.34079 -12.18523 -11.88050 -11.83331 -11.65958 -11.48125 -11.29796 -11.06449 -10.92290 -10.55684 -10.12991 -10.04997 -9.85296 -8.55264 -5.02803 -4.55796 -2.86834 -0.38773 0.79402 0.82538 0.96104 1.33463 1.61923 2.18608 2.33302 2.54102 3.01960 3.12361 3.23911 3.67121 3.75413 3.92471 4.06616 4.17534 4.21619 4.43637 4.46305 4.56198 4.57849 4.64516 4.68144 4.89013 5.06196 5.20947 5.45268 5.60839 6.10764 6.23123 6.35292 6.63231 7.11975 7.32292 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.021588 B = 0.001994 C = 0.001931 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1296.680553 B =14039.349046 C =14500.037600 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.160 4.160 2 C 0.147 3.853 3 H 0.077 0.923 4 N -0.700 5.700 5 C 0.605 3.395 6 O -0.552 6.552 7 C -0.084 4.084 8 N -0.468 5.468 9 S 0.503 5.497 10 N -0.646 5.646 11 C 0.353 3.647 12 O -0.732 6.732 13 C -0.114 4.114 14 C 0.109 3.891 15 N -0.623 5.623 16 C 0.480 3.520 17 O -0.521 6.521 18 C 0.384 3.616 19 F -0.242 7.242 20 F -0.187 7.187 21 F -0.133 7.133 22 F -0.185 7.185 23 F -0.138 7.138 24 C 0.103 3.897 25 H 0.076 0.924 26 H 0.110 0.890 27 H 0.022 0.978 28 H 0.414 0.586 29 H 0.140 0.860 30 H 0.080 0.920 31 H 0.092 0.908 32 H 0.248 0.752 33 H 0.251 0.749 34 H 0.131 0.869 35 H 0.158 0.842 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.605 -7.341 21.182 24.800 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 -0.219 4.219 2 C 0.043 3.957 3 H 0.095 0.905 4 N -0.354 5.354 5 C 0.387 3.613 6 O -0.428 6.428 7 C -0.273 4.273 8 N -0.317 5.317 9 S 0.543 5.457 10 N -0.520 5.520 11 C 0.137 3.863 12 O -0.644 6.644 13 C -0.133 4.133 14 C -0.012 4.012 15 N -0.358 5.358 16 C 0.268 3.732 17 O -0.398 6.398 18 C 0.342 3.658 19 F -0.242 7.242 20 F -0.185 7.185 21 F -0.132 7.132 22 F -0.184 7.184 23 F -0.137 7.137 24 C -0.016 4.016 25 H 0.095 0.905 26 H 0.129 0.871 27 H 0.042 0.958 28 H 0.251 0.749 29 H 0.157 0.843 30 H 0.099 0.901 31 H 0.110 0.890 32 H 0.264 0.736 33 H 0.267 0.733 34 H 0.149 0.851 35 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges -9.593 -7.750 20.482 23.908 hybrid contribution 0.709 1.136 0.544 1.445 sum -8.884 -6.614 21.026 23.764 Atomic orbital electron populations 1.22197 0.93109 1.03549 1.02996 1.21163 0.95676 0.96735 0.82156 0.90500 1.45725 1.67198 1.14489 1.07970 1.16838 0.77143 0.85145 0.82176 1.90782 1.50663 1.16761 1.84556 1.22707 1.15139 0.90164 0.99272 1.71973 1.15125 1.16102 1.28513 1.81055 1.54520 1.17955 0.92180 1.77093 1.40673 1.04262 1.29922 1.21235 0.85797 0.92335 0.86954 1.93848 1.71158 1.09549 1.89882 1.23381 0.93704 1.03311 0.92949 1.23637 0.98789 1.03039 0.75755 1.50061 1.14210 1.69146 1.02409 1.20385 0.89011 0.79647 0.84180 1.91059 1.16572 1.47931 1.84279 1.32540 0.69030 1.15596 0.48681 1.99999 1.57627 1.99522 1.67013 1.99917 1.41136 1.90505 1.86984 1.99921 1.73091 1.95940 1.44222 1.99917 1.31686 1.98392 1.88421 1.99921 1.68828 1.98754 1.46174 1.24179 0.82124 1.05096 0.90233 0.90497 0.87143 0.95828 0.74861 0.84262 0.90098 0.88988 0.73614 0.73283 0.85144 0.82435 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 347. 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 -0.16 -1.85 9.29 71.98 0.67 -1.18 16 2 C 0.15 2.12 2.42 44.99 0.11 2.23 16 3 H 0.08 1.46 7.37 -2.39 -0.02 1.44 16 4 N -0.70 -17.79 5.07 -445.73 -2.26 -20.05 16 5 C 0.61 25.71 7.77 86.69 0.67 26.38 16 6 O -0.55 -28.44 15.38 13.48 0.21 -28.23 16 7 C -0.08 -4.07 6.69 41.98 0.28 -3.79 16 8 N -0.47 -18.59 10.83 -77.88 -0.84 -19.43 16 9 S 0.50 19.80 24.20 -56.49 -1.37 18.44 16 10 N -0.65 -35.83 12.18 -177.21 -2.16 -37.99 16 11 C 0.35 21.60 8.19 85.12 0.70 22.29 16 12 O -0.73 -53.86 17.64 -73.67 -1.30 -55.16 16 13 C -0.11 -0.39 3.50 -10.13 -0.04 -0.42 16 14 C 0.11 0.98 8.39 86.48 0.73 1.71 16 15 N -0.62 -1.80 3.61 -836.60 -3.02 -4.82 16 16 C 0.48 3.96 7.38 87.66 0.65 4.61 16 17 O -0.52 -12.05 13.19 -3.04 -0.04 -12.09 16 18 C 0.38 -0.22 5.22 71.24 0.37 0.15 16 19 F -0.24 -8.95 16.66 44.97 0.75 -8.20 16 20 F -0.19 -3.93 15.88 44.97 0.71 -3.22 16 21 F -0.13 -3.68 13.71 44.97 0.62 -3.07 16 22 F -0.19 -3.80 15.87 44.97 0.71 -3.09 16 23 F -0.14 -3.92 13.71 44.97 0.62 -3.30 16 24 C 0.10 -0.64 7.23 86.48 0.63 -0.01 16 25 H 0.08 0.65 8.14 -2.39 -0.02 0.63 16 26 H 0.11 0.23 7.43 -2.39 -0.02 0.21 16 27 H 0.02 0.51 8.14 -2.39 -0.02 0.49 16 28 H 0.41 8.75 8.09 -92.70 -0.75 8.00 16 29 H 0.14 0.02 8.14 -2.39 -0.02 0.00 16 30 H 0.08 1.02 8.14 -2.39 -0.02 1.00 16 31 H 0.09 1.09 7.96 -2.39 -0.02 1.07 16 32 H 0.25 -3.18 7.65 -2.39 -0.02 -3.20 16 33 H 0.25 -3.49 7.65 -2.39 -0.02 -3.51 16 34 H 0.13 -1.14 8.06 -2.39 -0.02 -1.16 16 35 H 0.16 -2.62 8.14 -2.39 -0.02 -2.64 16 Total: -1.00 -122.35 338.92 -3.56 -125.91 By element: Atomic # 1 Polarization: 3.30 SS G_CDS: -0.96 Total: 2.34 kcal Atomic # 6 Polarization: 47.20 SS G_CDS: 4.76 Total: 51.96 kcal Atomic # 7 Polarization: -74.01 SS G_CDS: -8.28 Total: -82.29 kcal Atomic # 8 Polarization: -94.35 SS G_CDS: -1.13 Total: -95.49 kcal Atomic # 9 Polarization: -24.29 SS G_CDS: 3.41 Total: -20.88 kcal Atomic # 16 Polarization: 19.80 SS G_CDS: -1.37 Total: 18.44 kcal Total: -122.35 -3.56 -125.91 kcal The number of atoms in the molecule is 35 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. REAL300033686469.mol2 36 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 387.701 kcal (2) G-P(sol) polarization free energy of solvation -122.351 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 265.350 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.563 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.914 kcal (6) G-S(sol) free energy of system = (1) + (5) 261.787 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.18 seconds