Wall clock time and date at job start Fri Jan 17 2020 00:47:48 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 N 1.46900 * 1 3 3 C 1.46896 * 110.99967 * 2 1 4 4 C 1.50700 * 109.46806 * 284.32416 * 3 2 1 5 5 C 1.35317 * 127.23236 * 104.69415 * 4 3 2 6 6 N 1.35611 * 107.18235 * 179.97438 * 5 4 3 7 7 C 1.46502 * 124.92333 * 180.02562 * 6 5 4 8 8 N 1.28476 * 110.15285 * 359.97438 * 6 5 4 9 9 C 1.31922 * 110.08320 * 359.75212 * 8 6 5 10 10 C 1.47370 * 126.47993 * 180.02562 * 9 8 6 11 11 O 1.22321 * 119.99703 * 354.54323 * 10 9 8 12 12 O 1.22308 * 119.99996 * 174.54555 * 10 9 8 13 13 C 1.46899 * 110.99986 * 123.95178 * 2 1 3 14 14 C 1.50695 * 109.47300 * 66.04713 * 13 2 1 15 15 C 1.38217 * 120.00003 * 270.27028 * 14 13 2 16 16 C 1.38257 * 120.00125 * 179.97438 * 15 14 13 17 17 C 1.38226 * 119.99653 * 359.97438 * 16 15 14 18 18 C 1.38255 * 120.00015 * 359.97438 * 17 16 15 19 Xx 1.80998 * 119.99680 * 179.97438 * 18 17 16 20 19 F 7.25789 * 112.90636 * 192.94437 * 2 1 3 21 20 F 1.60995 * 90.00241 * 315.00504 * 19 18 17 22 21 F 1.61005 * 89.99685 * 135.00157 * 19 18 17 23 22 F 1.61003 * 90.00089 * 45.00436 * 19 18 17 24 23 F 1.60998 * 90.00299 * 225.00161 * 19 18 17 25 24 C 1.38216 * 120.00014 * 359.81560 * 18 17 16 26 25 H 1.08993 * 109.47301 * 53.85897 * 1 2 3 27 26 H 1.09004 * 109.47157 * 173.85850 * 1 2 3 28 27 H 1.09004 * 109.47056 * 293.85285 * 1 2 3 29 28 H 1.09002 * 109.47687 * 44.31969 * 3 2 1 30 29 H 1.09000 * 109.47291 * 164.32239 * 3 2 1 31 30 H 1.07998 * 126.40289 * 359.93690 * 5 4 3 32 31 H 1.09003 * 109.47149 * 89.99926 * 7 6 5 33 32 H 1.08998 * 109.47534 * 209.99868 * 7 6 5 34 33 H 1.09001 * 109.47198 * 330.00248 * 7 6 5 35 34 H 1.08999 * 109.47135 * 186.04762 * 13 2 1 36 35 H 1.09004 * 109.47013 * 306.04514 * 13 2 1 37 36 H 1.08001 * 119.99896 * 359.97438 * 15 14 13 38 37 H 1.07990 * 120.00373 * 179.97438 * 16 15 14 39 38 H 1.07999 * 119.99894 * 179.97438 * 17 16 15 40 39 H 1.07999 * 119.99513 * 179.97438 * 25 18 17 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 1.4690 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.8472 1.9663 -1.3767 5 6 0.9374 2.8838 -1.7785 6 7 1.1704 3.1306 -3.0915 7 6 0.4056 4.0686 -3.9171 8 7 2.1597 2.4234 -3.5061 9 6 2.6352 1.6875 -2.5198 10 6 3.7667 0.7464 -2.5957 11 8 4.2987 0.5152 -3.6726 12 8 4.1738 0.1965 -1.5819 13 6 1.9954 -0.7659 1.1376 14 6 1.6370 -2.2203 0.9730 15 6 0.4487 -2.7020 1.4892 16 6 0.1196 -4.0362 1.3377 17 6 0.9786 -4.8883 0.6695 18 6 2.1667 -4.4063 0.1522 19 9 4.2940 -6.5157 -1.4976 20 9 3.0954 -6.6259 0.4335 21 9 3.4883 -4.4188 -1.8779 22 9 2.0461 -6.1459 -1.5294 23 9 4.5376 -4.8989 0.0849 24 6 2.4937 -3.0715 0.2999 25 1 -0.3633 0.6060 -0.8298 26 1 -0.3634 -1.0218 -0.1099 27 1 -0.3633 0.4156 0.9399 28 1 1.4393 1.9742 0.7180 29 1 3.0493 1.3561 0.2777 30 1 0.1691 3.3346 -1.1679 31 1 0.8643 5.0560 -3.8649 32 1 0.4026 3.7236 -4.9511 33 1 -0.6191 4.1241 -3.5496 34 1 3.0797 -0.6610 1.1757 35 1 1.5611 -0.3871 2.0628 36 1 -0.2227 -2.0360 2.0109 37 1 -0.8086 -4.4126 1.7413 38 1 0.7218 -5.9307 0.5515 39 1 3.4220 -2.6952 -0.1038 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). 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534624.mol2 40 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 00:47:48 Heat of formation + Delta-G solvation = 324.928266 kcal Electronic energy + Delta-G solvation = -34335.121261 eV Core-core repulsion = 28674.372822 eV Total energy + Delta-G solvation = -5660.748439 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 352.118 amu Computer time = 39.21 seconds Orbital eigenvalues (eV) -44.37051 -44.23470 -44.17332 -44.08703 -43.50996 -43.18046 -41.20640 -39.10717 -38.22182 -34.77196 -34.27957 -33.25732 -32.39250 -31.56981 -28.60704 -28.19048 -27.17081 -24.38130 -23.67565 -22.94144 -21.91686 -21.11985 -19.84046 -18.12403 -17.70682 -17.19108 -17.05998 -16.46208 -16.32619 -15.99288 -15.69373 -15.46379 -15.28158 -15.22248 -15.21053 -15.09144 -14.95278 -14.75948 -14.32395 -14.16770 -14.13970 -14.08684 -13.97493 -13.94031 -13.88172 -13.77523 -13.61087 -13.57866 -13.34160 -13.29614 -13.20122 -12.96714 -12.46720 -12.40655 -12.28248 -12.21286 -11.92059 -11.38403 -11.37535 -10.66005 -10.52848 -10.21345 -10.10695 -9.87971 -9.73050 -9.48590 -8.94153 -5.24422 -4.79103 -2.98741 -0.60118 -0.36640 1.16753 1.49672 1.97922 2.02299 2.77648 3.04949 3.34044 3.56271 3.61918 3.73892 3.74524 3.80258 3.96294 4.05775 4.28252 4.36824 4.39603 4.42472 4.44405 4.52440 4.64843 4.67622 4.71214 4.77502 4.80521 4.85396 4.92752 4.99196 5.08238 5.19401 5.25821 5.34053 5.72565 6.22202 6.30626 6.45626 7.31207 8.04172 8.51704 Molecular weight = 352.12amu Principal moments of inertia in cm(-1) A = 0.013037 B = 0.003585 C = 0.003124 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2147.280610 B = 7808.238446 C = 8960.081118 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.022 3.978 2 N -0.564 5.564 3 C 0.159 3.841 4 C -0.177 4.177 5 C -0.004 4.004 6 N -0.304 5.304 7 C 0.083 3.917 8 N -0.316 5.316 9 C -0.048 4.048 10 C 0.541 3.459 11 O -0.748 6.748 12 O -0.689 6.689 13 C 0.096 3.904 14 C -0.014 4.014 15 C -0.069 4.069 16 C -0.025 4.025 17 C -0.110 4.110 18 C 0.318 3.682 19 F -0.225 7.225 20 F -0.151 7.151 21 F -0.166 7.166 22 F -0.160 7.160 23 F -0.170 7.170 24 C -0.119 4.119 25 H 0.051 0.949 26 H 0.075 0.925 27 H 0.070 0.930 28 H 0.085 0.915 29 H 0.051 0.949 30 H 0.233 0.767 31 H 0.094 0.906 32 H 0.082 0.918 33 H 0.136 0.864 34 H 0.062 0.938 35 H 0.114 0.886 36 H 0.220 0.780 37 H 0.243 0.757 38 H 0.192 0.808 39 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.155 3.337 19.735 32.934 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 -0.125 4.125 2 N -0.289 5.289 3 C 0.032 3.968 4 C -0.188 4.188 5 C -0.148 4.148 6 N -0.092 5.092 7 C -0.055 4.055 8 N -0.153 5.153 9 C -0.208 4.208 10 C 0.378 3.622 11 O -0.666 6.666 12 O -0.602 6.602 13 C -0.031 4.031 14 C -0.015 4.015 15 C -0.087 4.087 16 C -0.041 4.041 17 C -0.128 4.128 18 C 0.314 3.686 19 F -0.225 7.225 20 F -0.150 7.150 21 F -0.165 7.165 22 F -0.159 7.159 23 F -0.169 7.169 24 C -0.137 4.137 25 H 0.070 0.930 26 H 0.093 0.907 27 H 0.088 0.912 28 H 0.103 0.897 29 H 0.070 0.930 30 H 0.250 0.750 31 H 0.113 0.887 32 H 0.101 0.899 33 H 0.154 0.846 34 H 0.081 0.919 35 H 0.132 0.868 36 H 0.236 0.764 37 H 0.259 0.741 38 H 0.209 0.791 39 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges -25.593 3.225 18.078 31.500 hybrid contribution 2.030 -0.762 -0.549 2.236 sum -23.563 2.464 17.530 29.472 Atomic orbital electron populations 1.22561 0.85272 1.02780 1.01884 1.61380 1.09509 1.14336 1.43654 1.20021 0.99579 0.87085 0.90156 1.20621 0.98571 1.02402 0.97169 1.23274 1.03374 1.01997 0.86141 1.46145 1.22740 1.30926 1.09403 1.22449 0.96663 0.90816 0.95619 1.73647 1.04197 1.09418 1.27991 1.24197 1.02431 1.01837 0.92296 1.16364 0.81027 0.79703 0.85091 1.90673 1.65995 1.72993 1.36968 1.90601 1.69895 1.58576 1.41134 1.21176 1.01252 0.86804 0.93824 1.20254 0.92614 0.94395 0.94209 1.22368 0.93721 0.97098 0.95481 1.22246 0.98154 0.90164 0.93531 1.22399 0.86535 1.06579 0.97268 1.27975 0.74815 0.72613 0.93190 1.99999 1.76706 1.46647 1.99145 1.99914 1.68685 1.63349 1.83007 1.99932 1.91853 1.30115 1.94606 1.99913 1.43282 1.73887 1.98792 1.99926 1.75221 1.44733 1.97026 1.21771 1.04222 0.87627 1.00086 0.92988 0.90676 0.91197 0.89697 0.93026 0.75031 0.88740 0.89941 0.84559 0.91920 0.86807 0.76353 0.74138 0.79131 0.85123 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 712. 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 0.02 0.38 8.90 127.69 1.14 1.52 16 2 N -0.56 -16.38 4.67 -931.67 -4.35 -20.74 16 3 C 0.16 5.16 4.74 85.56 0.41 5.56 16 4 C -0.18 -7.16 5.11 -19.71 -0.10 -7.26 16 5 C 0.00 -0.11 11.10 83.43 0.93 0.82 16 6 N -0.30 -10.54 3.71 -369.01 -1.37 -11.91 16 7 C 0.08 1.62 11.32 127.77 1.45 3.07 16 8 N -0.32 -16.37 11.98 -48.30 -0.58 -16.95 16 9 C -0.05 -2.73 7.13 42.37 0.30 -2.43 16 10 C 0.54 39.49 8.05 70.23 0.57 40.06 16 11 O -0.75 -61.78 18.00 17.71 0.32 -61.46 16 12 O -0.69 -50.16 16.36 17.75 0.29 -49.87 16 13 C 0.10 2.11 5.10 85.56 0.44 2.55 16 14 C -0.01 -0.27 4.89 -19.87 -0.10 -0.36 16 15 C -0.07 -0.35 8.00 22.27 0.18 -0.17 16 16 C -0.02 -0.07 10.05 22.27 0.22 0.16 16 17 C -0.11 -1.62 8.62 22.27 0.19 -1.43 16 18 C 0.32 9.33 4.82 22.27 0.11 9.44 16 19 F -0.23 -12.08 16.66 44.97 0.75 -11.33 16 20 F -0.15 -5.84 15.31 44.97 0.69 -5.15 16 21 F -0.17 -9.06 15.31 44.97 0.69 -8.37 16 22 F -0.16 -6.68 15.32 44.97 0.69 -5.99 16 23 F -0.17 -8.21 15.31 44.97 0.69 -7.53 16 24 C -0.12 -3.66 8.28 22.27 0.18 -3.47 16 25 H 0.05 1.09 7.23 -2.39 -0.02 1.08 16 26 H 0.07 1.05 6.30 -2.39 -0.02 1.03 16 27 H 0.07 0.54 8.12 -2.39 -0.02 0.52 16 28 H 0.09 1.74 8.00 -2.39 -0.02 1.72 16 29 H 0.05 2.10 6.98 -2.39 -0.02 2.08 16 30 H 0.23 3.34 8.06 -2.91 -0.02 3.31 16 31 H 0.09 1.50 8.14 -2.39 -0.02 1.48 16 32 H 0.08 1.75 8.14 -2.39 -0.02 1.73 16 33 H 0.14 1.27 8.13 -2.39 -0.02 1.25 16 34 H 0.06 1.91 7.77 -2.39 -0.02 1.89 16 35 H 0.11 1.16 8.05 -2.39 -0.02 1.14 16 36 H 0.22 -1.20 8.02 -2.91 -0.02 -1.22 16 37 H 0.24 -2.29 8.06 -2.92 -0.02 -2.32 16 38 H 0.19 2.27 7.40 -2.91 -0.02 2.25 16 39 H 0.13 5.65 7.40 -2.91 -0.02 5.62 16 Total: -1.00 -133.09 354.53 3.42 -129.67 By element: Atomic # 1 Polarization: 21.89 SS G_CDS: -0.30 Total: 21.59 kcal Atomic # 6 Polarization: 42.13 SS G_CDS: 5.91 Total: 48.04 kcal Atomic # 7 Polarization: -43.30 SS G_CDS: -6.30 Total: -49.60 kcal Atomic # 8 Polarization: -111.94 SS G_CDS: 0.61 Total: -111.33 kcal Atomic # 9 Polarization: -41.87 SS G_CDS: 3.50 Total: -38.37 kcal Total: -133.09 3.42 -129.67 kcal The number of atoms in the molecule is 39 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. REAL300018534624.mol2 40 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 454.602 kcal (2) G-P(sol) polarization free energy of solvation -133.093 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 321.509 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.419 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.674 kcal (6) G-S(sol) free energy of system = (1) + (5) 324.928 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 39.21 seconds