Wall clock time and date at job start Tue Jan 14 2020 13:37:01 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 O 2 2 C 1.22294 * 1 3 3 O 1.22297 * 120.00240 * 2 1 4 4 C 1.47541 * 120.00147 * 179.72249 * 2 1 3 5 5 C 1.39706 * 120.15384 * 0.28080 * 4 2 1 6 6 C 1.37937 * 119.83702 * 179.97438 * 5 4 2 7 7 C 1.38370 * 120.16099 * 0.02562 * 6 5 4 8 8 C 1.38403 * 120.31661 * 359.97438 * 7 6 5 9 9 C 1.37905 * 120.16381 * 359.74798 * 8 7 6 10 10 C 1.50694 * 120.08089 * 180.02562 * 9 8 7 11 11 N 1.46499 * 109.47177 * 259.99474 * 10 9 8 12 12 C 1.34777 * 120.00150 * 180.02562 * 11 10 9 13 13 O 1.21587 * 119.99754 * 0.02562 * 12 11 10 14 14 N 1.34777 * 120.00022 * 180.02562 * 12 11 10 15 15 C 1.39940 * 119.99768 * 175.36428 * 14 12 11 16 16 C 1.38845 * 120.07265 * 35.34918 * 15 14 12 17 17 C 1.38133 * 119.93382 * 179.97438 * 16 15 14 18 18 C 1.38258 * 120.06750 * 0.02562 * 17 16 15 19 19 C 1.38301 * 120.14335 * 0.02562 * 18 17 16 20 Xx 1.80995 * 119.96941 * 179.97438 * 19 18 17 21 20 F 8.83839 * 138.52506 * 162.81307 * 11 1 2 22 21 F 1.61006 * 89.99871 * 314.99508 * 20 19 18 23 22 F 1.60997 * 90.00297 * 134.99622 * 20 19 18 24 23 F 1.60998 * 90.00074 * 44.99359 * 20 19 18 25 24 F 1.61001 * 90.00094 * 224.99651 * 20 19 18 26 25 C 1.38092 * 120.06859 * 359.69182 * 19 18 17 27 26 H 1.07993 * 120.08348 * 359.94925 * 5 4 2 28 27 H 1.07998 * 119.92470 * 179.97438 * 6 5 4 29 28 H 1.07992 * 119.84179 * 179.97438 * 7 6 5 30 29 H 1.08001 * 119.92100 * 179.97438 * 8 7 6 31 30 H 1.08997 * 109.47649 * 20.00095 * 10 9 8 32 31 H 1.09002 * 109.47171 * 140.00293 * 10 9 8 33 32 H 0.96999 * 119.99878 * 0.02562 * 11 10 9 34 33 H 0.96994 * 120.00005 * 355.36759 * 14 12 11 35 34 H 1.07999 * 120.02855 * 359.94930 * 16 15 14 36 35 H 1.07998 * 119.96973 * 179.97438 * 17 16 15 37 36 H 1.08000 * 119.93381 * 179.97438 * 18 17 16 38 37 H 1.07997 * 120.04016 * 180.02562 * 26 19 18 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2229 0.0000 0.0000 3 8 1.8345 1.0591 0.0000 4 6 1.9607 -1.2777 0.0062 5 6 1.2654 -2.4895 0.0061 6 6 1.9618 -3.6802 0.0114 7 6 3.3454 -3.6764 0.0173 8 6 4.0408 -2.4797 0.0174 9 6 3.3580 -1.2816 0.0064 10 6 4.1170 0.0203 0.0059 11 7 4.1452 0.5696 1.3637 12 6 4.7733 1.7373 1.6054 13 8 5.3161 2.3351 0.6963 14 7 4.7997 2.2424 2.8546 15 6 5.5331 3.4033 3.1246 16 6 5.6128 4.4126 2.1745 17 6 6.3370 5.5575 2.4442 18 6 6.9826 5.6988 3.6586 19 6 6.9060 4.6948 4.6068 20 9 8.5048 5.0528 7.6096 21 9 9.0651 5.4214 5.4306 22 9 6.4421 4.3475 6.9589 23 9 7.2025 6.3929 6.3088 24 9 8.3047 3.3760 6.0807 25 6 6.1788 3.5504 4.3455 26 1 0.1855 -2.4940 0.0024 27 1 1.4257 -4.6178 0.0118 28 1 3.8854 -4.6116 0.0218 29 1 5.1208 -2.4842 0.0224 30 1 5.1369 -0.1538 -0.3370 31 1 3.6249 0.7275 -0.6619 32 1 3.7119 0.0929 2.0888 33 1 4.3105 1.8012 3.5665 34 1 5.1094 4.3023 1.2254 35 1 6.3997 6.3427 1.7054 36 1 7.5485 6.5947 3.8671 37 1 6.1190 2.7669 5.0864 RHF calculation, no. of doubly occupied orbitals= 68 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. 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 REAL300013493710.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:37:01 Heat of formation + Delta-G solvation = 253.031111 kcal Electronic energy + Delta-G solvation = -33990.848905 eV Core-core repulsion = 28128.349447 eV Total energy + Delta-G solvation = -5862.499458 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 25.74 seconds Orbital eigenvalues (eV) -44.55666 -44.32580 -43.77480 -43.63708 -43.61655 -42.12886 -40.83893 -40.08812 -38.60251 -36.43548 -35.96087 -34.72442 -32.56240 -32.40627 -31.70384 -30.84940 -27.19761 -24.48341 -24.20882 -24.02128 -22.35652 -21.94185 -20.48409 -19.80516 -18.83859 -17.93471 -17.45728 -17.12996 -16.64192 -16.34557 -16.29404 -16.07165 -15.53641 -15.38847 -15.30487 -15.27207 -15.10803 -15.02488 -14.88266 -14.82803 -14.78426 -14.25695 -14.22245 -14.05699 -13.96962 -13.77856 -13.64883 -13.50753 -13.40141 -13.33520 -13.26856 -13.22702 -13.06758 -12.45908 -12.44437 -12.06626 -11.99323 -11.87841 -11.49210 -11.06222 -10.73443 -10.39205 -10.18905 -10.02345 -9.81079 -9.72544 -9.67828 -9.38296 -5.21039 -4.82216 -3.09182 -0.64573 -0.48765 0.17410 0.41353 1.37007 1.77493 2.14944 2.62325 2.82787 3.03042 3.23884 3.33393 3.66375 3.67825 3.70209 3.80429 4.00649 4.11596 4.17816 4.25004 4.43342 4.45380 4.59557 4.72521 4.74152 4.81439 4.94100 4.98967 5.11784 5.22138 5.28362 5.39522 5.52205 5.60023 5.65456 5.79774 6.11647 6.76860 7.30119 8.01494 8.37760 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.017379 B = 0.002220 C = 0.002137 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1610.757121 B =12606.849613 C =13100.212047 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.499 3.501 3 O -0.690 6.690 4 C -0.163 4.163 5 C -0.107 4.107 6 C -0.119 4.119 7 C -0.106 4.106 8 C -0.109 4.109 9 C -0.086 4.086 10 C 0.190 3.810 11 N -0.697 5.697 12 C 0.710 3.290 13 O -0.599 6.599 14 N -0.671 5.671 15 C 0.230 3.770 16 C -0.110 4.110 17 C -0.006 4.006 18 C -0.120 4.120 19 C 0.376 3.624 20 F -0.072 7.072 21 F -0.230 7.230 22 F -0.242 7.242 23 F -0.114 7.114 24 F -0.208 7.208 25 C -0.155 4.155 26 H 0.104 0.896 27 H 0.154 0.846 28 H 0.167 0.833 29 H 0.156 0.844 30 H 0.081 0.919 31 H 0.065 0.935 32 H 0.401 0.599 33 H 0.428 0.572 34 H 0.170 0.830 35 H 0.232 0.768 36 H 0.199 0.801 37 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.909 1.754 3.572 13.508 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 O -0.660 6.660 2 C 0.338 3.662 3 O -0.607 6.607 4 C -0.166 4.166 5 C -0.126 4.126 6 C -0.137 4.137 7 C -0.123 4.123 8 C -0.127 4.127 9 C -0.087 4.087 10 C 0.067 3.933 11 N -0.347 5.347 12 C 0.410 3.590 13 O -0.478 6.478 14 N -0.319 5.319 15 C 0.132 3.868 16 C -0.130 4.130 17 C -0.023 4.023 18 C -0.138 4.138 19 C 0.370 3.630 20 F -0.071 7.071 21 F -0.229 7.229 22 F -0.240 7.240 23 F -0.113 7.113 24 F -0.207 7.207 25 C -0.175 4.175 26 H 0.122 0.878 27 H 0.171 0.829 28 H 0.184 0.816 29 H 0.174 0.826 30 H 0.099 0.901 31 H 0.083 0.917 32 H 0.235 0.765 33 H 0.267 0.733 34 H 0.187 0.813 35 H 0.248 0.752 36 H 0.215 0.785 37 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 13.112 2.490 2.638 13.604 hybrid contribution -0.528 -0.516 2.079 2.207 sum 12.584 1.974 4.717 13.583 Atomic orbital electron populations 1.90679 1.20076 1.91440 1.63827 1.17434 0.85617 0.87076 0.76043 1.90649 1.73055 1.35416 1.61559 1.21978 0.95427 0.97617 1.01559 1.21453 0.99921 0.92557 0.98650 1.21480 0.95358 0.97303 0.99549 1.21663 0.93682 0.99020 0.97945 1.21372 1.01113 0.90788 0.99402 1.20113 0.91930 0.95703 1.00950 1.20008 0.98089 0.91743 0.83458 1.44725 1.56715 1.21812 1.11494 1.15769 0.79722 0.81218 0.82262 1.90858 1.52231 1.61018 1.43721 1.42497 1.51183 1.27073 1.11178 1.16979 0.92323 0.87446 0.90100 1.22239 0.98771 0.91064 1.00930 1.21820 0.91491 0.98423 0.90601 1.22288 1.02908 1.00253 0.88352 1.26818 0.91517 0.97782 0.46857 1.99963 1.96136 1.70998 1.40050 1.99930 1.60748 1.87271 1.74917 1.99930 1.91841 1.36846 1.95382 1.99949 1.43465 1.88437 1.79435 1.99914 1.98176 1.65422 1.57192 1.21178 0.98823 0.98707 0.98814 0.87805 0.82870 0.81562 0.82616 0.90139 0.91679 0.76467 0.73289 0.81297 0.75186 0.78458 0.79963 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 449. 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 O -0.74 -51.29 17.25 17.80 0.31 -50.98 16 2 C 0.50 30.46 7.98 70.28 0.56 31.02 16 3 O -0.69 -43.12 13.63 17.79 0.24 -42.88 16 4 C -0.16 -7.63 5.87 -20.11 -0.12 -7.75 16 5 C -0.11 -4.34 9.60 22.55 0.22 -4.13 16 6 C -0.12 -3.35 10.03 22.23 0.22 -3.13 16 7 C -0.11 -2.45 10.04 22.34 0.22 -2.22 16 8 C -0.11 -2.87 9.66 22.23 0.21 -2.66 16 9 C -0.09 -3.17 5.29 -19.58 -0.10 -3.28 16 10 C 0.19 7.06 4.82 85.63 0.41 7.47 16 11 N -0.70 -22.88 4.81 -482.31 -2.32 -25.20 16 12 C 0.71 21.79 8.41 179.05 1.51 23.30 16 13 O -0.60 -21.10 13.79 -3.99 -0.06 -21.15 16 14 N -0.67 -14.62 5.34 -317.17 -1.69 -16.32 16 15 C 0.23 4.30 6.29 38.15 0.24 4.54 16 16 C -0.11 -1.78 8.70 22.39 0.19 -1.59 16 17 C -0.01 -0.05 10.04 22.25 0.22 0.18 16 18 C -0.12 -1.40 8.62 22.29 0.19 -1.21 16 19 C 0.38 7.44 4.82 22.25 0.11 7.55 16 20 F -0.07 -2.59 16.67 44.97 0.75 -1.85 16 21 F -0.23 -7.09 15.32 44.97 0.69 -6.40 16 22 F -0.24 -7.92 15.29 44.97 0.69 -7.23 16 23 F -0.11 -3.23 15.31 44.97 0.69 -2.54 16 24 F -0.21 -6.99 15.32 44.97 0.69 -6.30 16 25 C -0.15 -2.81 8.54 22.39 0.19 -2.62 16 26 H 0.10 4.56 7.65 -2.91 -0.02 4.54 16 27 H 0.15 3.16 8.06 -2.91 -0.02 3.14 16 28 H 0.17 2.34 8.06 -2.91 -0.02 2.31 16 29 H 0.16 2.99 8.03 -2.91 -0.02 2.96 16 30 H 0.08 2.51 8.00 -2.39 -0.02 2.49 16 31 H 0.07 3.11 5.94 -2.39 -0.01 3.10 16 32 H 0.40 11.98 8.48 -92.71 -0.79 11.19 16 33 H 0.43 7.14 8.84 -92.71 -0.82 6.32 16 34 H 0.17 3.54 6.24 -2.91 -0.02 3.52 16 35 H 0.23 -0.27 8.06 -2.91 -0.02 -0.29 16 36 H 0.20 1.62 7.39 -2.91 -0.02 1.59 16 37 H 0.18 3.23 7.39 -2.91 -0.02 3.21 16 Total: -1.00 -93.73 343.55 2.45 -91.28 By element: Atomic # 1 Polarization: 45.92 SS G_CDS: -1.82 Total: 44.11 kcal Atomic # 6 Polarization: 41.18 SS G_CDS: 4.28 Total: 45.46 kcal Atomic # 7 Polarization: -37.50 SS G_CDS: -4.01 Total: -41.52 kcal Atomic # 8 Polarization: -115.51 SS G_CDS: 0.49 Total: -115.01 kcal Atomic # 9 Polarization: -27.82 SS G_CDS: 3.50 Total: -24.32 kcal Total: -93.73 2.45 -91.28 kcal The number of atoms in the molecule is 37 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. REAL300013493710.mol2 38 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 344.311 kcal (2) G-P(sol) polarization free energy of solvation -93.732 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 250.579 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.452 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -91.280 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.031 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.75 seconds