Wall clock time and date at job start Fri Jan 17 2020 00:25:44 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 N 1.46906 * 1 3 3 H 1.00898 * 109.46959 * 2 1 4 4 C 1.46899 * 109.46905 * 240.00187 * 2 1 3 5 5 C 1.50706 * 109.47290 * 65.00289 * 4 2 1 6 6 C 1.38383 * 119.83648 * 270.27204 * 5 4 2 7 7 C 1.37925 * 120.15908 * 179.97438 * 6 5 4 8 8 C 1.39715 * 119.83590 * 0.02562 * 7 6 5 9 9 C 1.47538 * 120.15477 * 180.02562 * 8 7 6 10 10 O 1.22291 * 120.00392 * 0.02562 * 9 8 7 11 11 O 1.22297 * 119.99667 * 179.97438 * 9 8 7 12 12 C 1.39718 * 119.68390 * 359.97438 * 8 7 6 13 13 C 1.37921 * 119.84100 * 359.73075 * 12 8 7 14 14 C 1.46898 * 109.46989 * 120.00373 * 2 1 3 15 15 C 1.50704 * 109.46950 * 294.99510 * 14 2 1 16 16 C 1.38206 * 120.00403 * 270.27393 * 15 14 2 17 17 C 1.38249 * 120.00218 * 180.02562 * 16 15 14 18 18 C 1.38216 * 120.00147 * 359.97438 * 17 16 15 19 19 C 1.38253 * 119.99684 * 359.97438 * 18 17 16 20 Xx 1.81004 * 119.99949 * 179.97438 * 19 18 17 21 20 F 7.25788 * 52.12948 * 91.23428 * 2 1 3 22 21 F 1.61005 * 89.99591 * 314.99947 * 20 19 18 23 22 F 1.60992 * 90.00258 * 134.99984 * 20 19 18 24 23 F 1.60993 * 89.99957 * 44.99685 * 20 19 18 25 24 F 1.61004 * 89.99954 * 225.00157 * 20 19 18 26 25 C 1.38211 * 120.00276 * 359.81782 * 19 18 17 27 26 H 1.08992 * 109.47459 * 179.97438 * 1 2 3 28 27 H 1.09004 * 109.47040 * 299.99723 * 1 2 3 29 28 H 1.09000 * 109.47033 * 59.99675 * 1 2 3 30 29 H 1.09000 * 109.47275 * 184.99740 * 4 2 1 31 30 H 1.08994 * 109.47490 * 305.00235 * 4 2 1 32 31 H 1.07998 * 119.92060 * 359.97438 * 6 5 4 33 32 H 1.08002 * 120.07797 * 179.97438 * 7 6 5 34 33 H 1.08002 * 120.07758 * 179.97438 * 12 8 7 35 34 H 1.07997 * 119.92104 * 179.97438 * 13 12 8 36 35 H 1.08993 * 109.47334 * 54.99719 * 14 2 1 37 36 H 1.09003 * 109.46998 * 175.00272 * 14 2 1 38 37 H 1.08004 * 120.00014 * 359.97438 * 16 15 14 39 38 H 1.08001 * 120.00156 * 179.97438 * 17 16 15 40 39 H 1.08002 * 120.00171 * 179.97438 * 18 17 16 41 40 H 1.07994 * 120.00157 * 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 6 0.0000 0.0000 0.0000 2 7 1.4691 0.0000 0.0000 3 1 1.8054 0.9513 0.0000 4 6 1.9587 -0.6925 -1.1995 5 6 1.5600 0.0859 -2.4268 6 6 0.3496 -0.1752 -3.0447 7 6 -0.0221 0.5336 -4.1680 8 6 0.8271 1.5167 -4.6822 9 6 0.4362 2.2795 -5.8831 10 8 -0.6334 2.0522 -6.4306 11 8 1.1815 3.1397 -6.3304 12 6 2.0476 1.7748 -4.0530 13 6 2.4034 1.0624 -2.9269 14 6 1.9587 -0.6926 1.1994 15 6 1.5601 0.0858 2.4268 16 6 2.3974 1.0654 2.9261 17 6 2.0320 1.7790 4.0524 18 6 0.8289 1.5132 4.6787 19 6 -0.0093 0.5340 4.1786 20 9 -2.9864 -0.1234 5.7280 21 9 -0.8457 0.2147 6.4295 22 9 -2.3231 0.1560 3.5691 23 9 -1.8732 1.7649 5.1161 24 9 -1.2956 -1.3943 4.8825 25 6 0.3541 -0.1765 3.0502 26 1 -0.3634 -1.0276 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 3.0450 -0.7707 -1.1559 30 1 1.5241 -1.6909 -1.2455 31 1 -0.3055 -0.9357 -2.6463 32 1 -0.9669 0.3284 -4.6494 33 1 2.7091 2.5331 -4.4453 34 1 3.3467 1.2606 -2.4398 35 1 1.5241 -1.6910 1.2453 36 1 3.0450 -0.7707 1.1557 37 1 3.3377 1.2728 2.4369 38 1 2.6865 2.5442 4.4428 39 1 0.5436 2.0704 5.5588 40 1 -0.3008 -0.9411 2.6593 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). 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018534607.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:25:44 Heat of formation + Delta-G solvation = 410.930530 kcal Electronic energy + Delta-G solvation = -32645.050944 eV Core-core repulsion = 27132.539404 eV Total energy + Delta-G solvation = -5512.511540 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.119 amu Computer time = 32.92 seconds Orbital eigenvalues (eV) -44.96271 -44.77233 -44.29499 -44.12808 -43.89196 -43.78281 -41.83088 -40.06734 -37.82328 -35.26675 -33.67324 -33.59759 -32.93346 -31.98059 -30.74759 -29.11205 -26.96483 -25.32293 -24.29422 -23.56793 -23.35954 -20.87739 -20.00062 -19.57008 -19.40038 -18.88146 -18.20479 -17.10732 -16.94501 -16.44920 -16.28980 -16.07112 -15.94972 -15.72867 -15.66585 -15.33130 -15.24688 -15.12617 -14.99691 -14.79585 -14.75663 -14.69642 -14.54042 -14.50857 -14.47283 -14.42365 -14.33008 -14.08713 -13.88671 -13.69642 -13.67215 -13.64359 -13.48340 -13.25203 -12.83194 -12.66772 -12.42375 -11.96196 -11.94411 -11.78836 -11.35156 -9.99770 -9.76030 -8.88403 -8.72413 -8.57455 -5.41687 -5.14269 -3.89103 -1.97436 -1.70073 -0.74615 0.11928 0.41112 0.69881 1.02146 1.39182 1.46821 1.77245 1.88608 1.95821 2.15049 2.33841 2.39129 2.49089 2.58663 2.61132 2.66952 2.75652 2.83459 2.98302 3.10407 3.18246 3.30707 3.34285 3.47714 3.60978 3.66395 3.78731 3.83956 4.41210 4.44002 4.75627 4.80617 4.92816 4.96047 5.30803 5.56863 5.95984 6.04538 9.25842 9.60020 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.063 4.063 2 N -0.386 5.386 3 H 0.426 0.574 4 C 0.052 3.948 5 C -0.186 4.186 6 C -0.111 4.111 7 C -0.085 4.085 8 C -0.087 4.087 9 C 0.508 3.492 10 O -0.671 6.671 11 O -0.672 6.672 12 C -0.085 4.085 13 C -0.108 4.108 14 C 0.045 3.955 15 C -0.112 4.112 16 C -0.076 4.076 17 C -0.061 4.061 18 C -0.081 4.081 19 C 0.345 3.655 20 F 0.039 6.961 21 F -0.219 7.219 22 F -0.242 7.242 23 F -0.109 7.109 24 F -0.164 7.164 25 C -0.093 4.093 26 H 0.125 0.875 27 H 0.117 0.883 28 H 0.137 0.863 29 H 0.135 0.865 30 H 0.134 0.866 31 H 0.123 0.877 32 H 0.139 0.861 33 H 0.139 0.861 34 H 0.123 0.877 35 H 0.147 0.853 36 H 0.154 0.846 37 H 0.171 0.829 38 H 0.185 0.815 39 H 0.184 0.816 40 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.336 -9.439 25.378 30.183 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 -0.205 4.205 2 N 0.037 4.963 3 H 0.262 0.738 4 C -0.066 4.066 5 C -0.186 4.186 6 C -0.129 4.129 7 C -0.103 4.103 8 C -0.090 4.090 9 C 0.342 3.658 10 O -0.586 6.586 11 O -0.587 6.587 12 C -0.104 4.104 13 C -0.127 4.127 14 C -0.076 4.076 15 C -0.113 4.113 16 C -0.094 4.094 17 C -0.078 4.078 18 C -0.098 4.098 19 C 0.336 3.664 20 F 0.039 6.961 21 F -0.215 7.215 22 F -0.238 7.238 23 F -0.108 7.108 24 F -0.163 7.163 25 C -0.112 4.112 26 H 0.144 0.856 27 H 0.136 0.864 28 H 0.155 0.845 29 H 0.153 0.847 30 H 0.152 0.848 31 H 0.141 0.859 32 H 0.157 0.843 33 H 0.157 0.843 34 H 0.141 0.859 35 H 0.165 0.835 36 H 0.172 0.828 37 H 0.188 0.812 38 H 0.202 0.798 39 H 0.201 0.799 40 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 13.124 -9.522 25.023 29.817 hybrid contribution -1.003 -0.198 0.916 1.373 sum 12.122 -9.719 25.939 30.237 Atomic orbital electron populations 1.24359 0.76121 1.09803 1.10214 1.45832 1.16782 1.19154 1.14513 0.73815 1.22695 1.04305 0.98478 0.81154 1.19194 0.98481 1.02378 0.98586 1.21000 0.95289 0.99721 0.96917 1.21685 1.00618 0.93930 0.94071 1.23488 0.92500 0.94199 0.98784 1.16804 0.85058 0.81960 0.81962 1.90808 1.29287 1.74465 1.64079 1.90805 1.59093 1.39642 1.69168 1.21670 0.96684 0.98511 0.93486 1.20961 0.98425 0.95744 0.97524 1.22664 1.06104 0.98831 0.80043 1.19427 0.92643 1.00521 0.98737 1.21788 1.00039 0.92245 0.95310 1.21583 0.92199 1.00024 0.94041 1.22176 0.90099 0.94673 1.02902 1.26419 0.56391 0.97099 0.86485 1.99973 1.30003 1.82342 1.83773 1.99929 1.85801 1.77337 1.58479 1.99925 1.86953 1.69660 1.67262 1.99961 1.78549 1.99475 1.32806 1.99916 1.42964 1.85554 1.87838 1.21611 0.96045 1.00935 0.92574 0.85618 0.86441 0.84505 0.84712 0.84823 0.85916 0.84306 0.84318 0.85936 0.83456 0.82777 0.81177 0.79828 0.79887 0.79996 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 579. 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 -0.06 1.11 8.11 60.07 0.49 1.60 16 2 N -0.39 7.82 0.47 -245.82 -0.12 7.70 16 3 H 0.43 -9.14 8.30 -39.29 -0.33 -9.47 16 4 C 0.05 -0.89 4.81 -4.97 -0.02 -0.92 16 5 C -0.19 1.56 4.74 -104.51 -0.50 1.06 16 6 C -0.11 0.46 7.80 -39.64 -0.31 0.15 16 7 C -0.08 -0.36 9.60 -39.14 -0.38 -0.74 16 8 C -0.09 -0.81 5.87 -105.00 -0.62 -1.43 16 9 C 0.51 9.78 8.01 34.52 0.28 10.05 16 10 O -0.67 -15.33 17.25 -20.53 -0.35 -15.69 16 11 O -0.67 -15.27 17.25 -20.54 -0.35 -15.62 16 12 C -0.09 -0.35 9.60 -39.14 -0.38 -0.73 16 13 C -0.11 0.48 9.68 -39.64 -0.38 0.09 16 14 C 0.04 -0.97 4.81 -4.98 -0.02 -0.99 16 15 C -0.11 2.05 4.72 -104.62 -0.49 1.56 16 16 C -0.08 1.38 9.70 -39.59 -0.38 1.00 16 17 C -0.06 0.95 10.05 -39.59 -0.40 0.55 16 18 C -0.08 0.93 8.62 -39.58 -0.34 0.59 16 19 C 0.35 -3.14 4.82 -39.59 -0.19 -3.33 16 20 F 0.04 0.10 16.66 2.25 0.04 0.14 16 21 F -0.22 -0.06 15.32 2.25 0.03 -0.02 16 22 F -0.24 0.22 15.30 2.25 0.03 0.26 16 23 F -0.11 0.07 15.31 2.25 0.03 0.11 16 24 F -0.16 0.12 15.32 2.25 0.03 0.15 16 25 C -0.09 1.28 6.41 -39.58 -0.25 1.03 16 26 H 0.13 -2.37 8.08 -51.93 -0.42 -2.79 16 27 H 0.12 -2.06 5.94 -51.93 -0.31 -2.37 16 28 H 0.14 -1.98 5.92 -51.93 -0.31 -2.29 16 29 H 0.13 -2.59 7.96 -51.93 -0.41 -3.00 16 30 H 0.13 -2.44 8.03 -51.93 -0.42 -2.85 16 31 H 0.12 -0.98 7.92 -52.49 -0.42 -1.40 16 32 H 0.14 0.89 7.65 -52.49 -0.40 0.48 16 33 H 0.14 0.84 7.65 -52.49 -0.40 0.44 16 34 H 0.12 -1.07 8.06 -52.49 -0.42 -1.49 16 35 H 0.15 -3.34 8.03 -51.93 -0.42 -3.76 16 36 H 0.15 -3.75 7.97 -51.93 -0.41 -4.16 16 37 H 0.17 -3.65 8.06 -52.48 -0.42 -4.07 16 38 H 0.18 -3.21 8.06 -52.49 -0.42 -3.63 16 39 H 0.18 -1.98 7.40 -52.49 -0.39 -2.37 16 40 H 0.18 -2.59 7.30 -52.49 -0.38 -2.98 16 LS Contribution 352.54 15.07 5.31 5.31 Total: 0.00 -48.30 352.54 -5.52 -53.82 By element: Atomic # 1 Polarization: -39.42 SS G_CDS: -6.28 Total: -45.71 kcal Atomic # 6 Polarization: 13.45 SS G_CDS: -3.90 Total: 9.55 kcal Atomic # 7 Polarization: 7.82 SS G_CDS: -0.12 Total: 7.70 kcal Atomic # 8 Polarization: -30.60 SS G_CDS: -0.71 Total: -31.31 kcal Atomic # 9 Polarization: 0.46 SS G_CDS: 0.18 Total: 0.63 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -48.30 -5.52 -53.82 kcal The number of atoms in the molecule is 40 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. REAL300018534607.mol2 41 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 464.751 kcal (2) G-P(sol) polarization free energy of solvation -48.301 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 416.450 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.520 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.821 kcal (6) G-S(sol) free energy of system = (1) + (5) 410.931 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.92 seconds