Wall clock time and date at job start Mon Jan 13 2020 21:09:39 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 * 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 O 2 2 C 1.21290 * 1 3 3 C 1.50698 * 119.99865 * 2 1 4 4 C 1.52995 * 109.47406 * 359.97438 * 3 2 1 5 5 C 1.52995 * 109.47195 * 179.97438 * 4 3 2 6 6 C 1.50702 * 109.47387 * 179.97438 * 5 4 3 7 7 N 1.32104 * 126.53714 * 270.31671 * 6 5 4 8 8 N 1.28934 * 107.64534 * 179.97438 * 7 6 5 9 9 N 1.28787 * 108.89212 * 0.02562 * 8 7 6 10 10 N 1.28943 * 108.89141 * 359.75093 * 9 8 7 11 11 N 1.34777 * 119.99668 * 179.71962 * 2 1 3 12 12 C 1.39922 * 120.00284 * 355.36985 * 11 2 1 13 13 C 1.38848 * 120.07481 * 35.33312 * 12 11 2 14 14 C 1.38131 * 119.93343 * 179.97438 * 13 12 11 15 15 C 1.38262 * 120.06987 * 0.02562 * 14 13 12 16 16 C 1.38306 * 120.13834 * 359.97438 * 15 14 13 17 Xx 1.80999 * 119.96279 * 180.02562 * 16 15 14 18 17 F 7.80806 * 98.77554 * 159.85263 * 2 1 3 19 18 F 1.61008 * 90.00026 * 315.00324 * 17 16 15 20 19 F 1.60994 * 90.00288 * 135.00271 * 17 16 15 21 20 F 1.61001 * 90.00101 * 45.00004 * 17 16 15 22 21 F 1.60999 * 90.00213 * 225.00532 * 17 16 15 23 22 C 1.38092 * 120.07176 * 359.74725 * 16 15 14 24 23 H 1.09000 * 109.46958 * 120.00106 * 3 2 1 25 24 H 1.09007 * 109.46787 * 239.99289 * 3 2 1 26 25 H 1.09000 * 109.47074 * 300.00521 * 4 3 2 27 26 H 1.09001 * 109.46678 * 60.00154 * 4 3 2 28 27 H 1.09000 * 109.47538 * 300.00240 * 5 4 3 29 28 H 1.09001 * 109.47179 * 60.00464 * 5 4 3 30 29 H 0.97007 * 119.99715 * 175.36195 * 11 2 1 31 30 H 1.08004 * 120.03303 * 359.95603 * 13 12 11 32 31 H 1.07997 * 119.96478 * 180.02562 * 14 13 12 33 32 H 1.07995 * 119.92893 * 179.97438 * 15 14 13 34 33 H 1.08001 * 120.03146 * 179.97438 * 23 16 15 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9722 2.4680 -0.0006 5 6 1.7372 3.7930 0.0000 6 6 0.7579 4.9385 -0.0013 7 7 0.2436 5.5323 -1.0633 8 7 -0.5482 6.4608 -0.6469 9 7 -0.5440 6.4658 0.6409 10 7 0.2464 5.5370 1.0595 11 7 1.8867 -1.1672 0.0057 12 6 1.1905 -2.3765 0.1094 13 6 -0.0518 -2.5182 -0.4943 14 6 -0.7363 -3.7135 -0.3905 15 6 -0.1859 -4.7681 0.3142 16 6 1.0514 -4.6301 0.9167 17 9 2.4041 -7.2445 2.6579 18 9 0.3475 -6.2755 2.5494 19 9 3.1879 -5.7526 1.1255 20 9 1.3564 -7.0183 0.6482 21 9 2.1791 -5.0099 3.0268 22 6 1.7433 -3.4397 0.8118 23 1 2.5930 1.3628 0.8900 24 1 2.5931 1.3627 -0.8900 25 1 0.3458 2.4100 -0.8908 26 1 0.3452 2.4104 0.8892 27 1 2.3632 3.8507 0.8904 28 1 2.3644 3.8508 -0.8896 29 1 2.8544 -1.1689 -0.0622 30 1 -0.4826 -1.6945 -1.0443 31 1 -1.7024 -3.8244 -0.8602 32 1 -0.7232 -5.7014 0.3943 33 1 2.7092 -3.3326 1.2829 RHF calculation, no. of doubly occupied orbitals= 61 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300020017530.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:09:39 Heat of formation + Delta-G solvation = 409.857774 kcal Electronic energy + Delta-G solvation = -28229.280674 eV Core-core repulsion = 22915.583043 eV Total energy + Delta-G solvation = -5313.697630 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 324.093 amu Computer time = 21.33 seconds Orbital eigenvalues (eV) -43.23763 -43.08044 -43.03667 -42.93413 -42.62046 -41.58865 -41.03673 -39.60928 -35.79140 -34.75877 -32.12124 -31.31771 -30.53952 -29.95204 -26.99015 -24.04741 -23.85860 -21.98814 -20.73730 -20.60485 -19.44546 -18.58757 -17.50879 -17.38823 -16.61556 -15.82073 -15.23734 -14.83109 -14.62887 -14.33718 -14.17010 -14.06005 -13.94643 -13.61652 -13.56560 -13.35619 -13.12982 -13.05194 -13.01891 -12.99822 -12.78955 -12.75197 -12.63360 -12.45576 -12.33942 -12.17509 -11.55415 -11.47885 -11.26701 -11.14380 -10.83739 -10.66527 -10.52474 -10.27302 -10.22642 -9.89830 -9.39614 -8.90104 -8.34482 -8.33487 -7.64128 -4.16005 -3.65476 -2.66583 -0.22430 -0.15569 1.88328 2.07245 2.41537 3.25401 3.56292 3.68568 3.89688 4.01223 4.25472 4.38519 4.49920 4.55419 4.80744 4.87856 4.94453 5.04223 5.08637 5.23677 5.37842 5.65131 5.68592 5.86064 5.94767 6.19803 6.37137 6.50689 6.68947 7.41382 7.51778 8.01581 8.11699 8.61435 11.37290 Molecular weight = 324.09amu Principal moments of inertia in cm(-1) A = 0.029170 B = 0.002257 C = 0.002211 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 959.656646 B =12405.163370 C =12659.568190 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.499 6.499 2 C 0.520 3.480 3 C -0.135 4.135 4 C -0.096 4.096 5 C 0.000 4.000 6 C 0.053 3.947 7 N -0.391 5.391 8 N -0.199 5.199 9 N -0.199 5.199 10 N -0.390 5.390 11 N -0.673 5.673 12 C 0.214 3.786 13 C -0.107 4.107 14 C -0.039 4.039 15 C -0.128 4.128 16 C 0.390 3.610 17 F -0.140 7.140 18 F -0.161 7.161 19 F -0.174 7.174 20 F -0.168 7.168 21 F -0.162 7.162 22 C -0.153 4.153 23 H 0.104 0.896 24 H 0.104 0.896 25 H 0.072 0.928 26 H 0.071 0.929 27 H 0.067 0.933 28 H 0.068 0.932 29 H 0.423 0.577 30 H 0.181 0.819 31 H 0.184 0.816 32 H 0.179 0.821 33 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.213 -24.840 -3.518 25.623 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 -0.371 6.371 2 C 0.309 3.691 3 C -0.174 4.174 4 C -0.135 4.135 5 C -0.041 4.041 6 C -0.230 4.230 7 N -0.255 5.255 8 N -0.191 5.191 9 N -0.191 5.191 10 N -0.255 5.255 11 N -0.320 5.320 12 C 0.117 3.883 13 C -0.127 4.127 14 C -0.057 4.057 15 C -0.146 4.146 16 C 0.383 3.617 17 F -0.140 7.140 18 F -0.159 7.159 19 F -0.172 7.172 20 F -0.166 7.166 21 F -0.161 7.161 22 C -0.173 4.173 23 H 0.123 0.877 24 H 0.123 0.877 25 H 0.091 0.909 26 H 0.090 0.910 27 H 0.086 0.914 28 H 0.086 0.914 29 H 0.261 0.739 30 H 0.198 0.802 31 H 0.201 0.799 32 H 0.196 0.804 33 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges 3.625 -23.804 -3.525 24.335 hybrid contribution 1.796 -1.873 0.853 2.732 sum 5.422 -25.676 -2.672 26.378 Atomic orbital electron populations 1.90757 1.14025 1.86718 1.45624 1.21526 0.88673 0.84935 0.73921 1.21824 1.00124 0.90171 1.05321 1.21347 0.96912 0.91134 1.04124 1.19332 0.94318 0.88892 1.01508 1.25168 1.06077 1.03457 0.88260 1.74591 1.12317 1.08638 1.29984 1.77926 1.18168 1.16972 1.06003 1.77935 1.18177 1.17030 1.05924 1.74602 1.12429 1.08422 1.30017 1.43939 1.11807 1.02961 1.73274 1.17260 0.93002 0.84674 0.93372 1.22073 0.93576 0.99237 0.97790 1.21350 1.00314 0.88305 0.95689 1.21832 0.92212 1.03613 0.96965 1.26277 0.86328 0.59930 0.89207 2.00000 1.40213 1.79096 1.94713 1.99922 1.24710 1.93218 1.98060 1.99920 1.45619 1.72925 1.98752 1.99919 1.58425 1.81903 1.76398 1.99921 1.72734 1.54870 1.88539 1.21292 1.06165 0.87553 1.02292 0.87747 0.87745 0.90948 0.90982 0.91389 0.91384 0.73886 0.80203 0.79862 0.80367 0.80061 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 532. 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 -0.50 -5.97 13.43 5.55 0.07 -5.89 16 2 C 0.52 4.25 7.67 -10.99 -0.08 4.16 16 3 C -0.13 -1.10 5.70 -27.89 -0.16 -1.26 16 4 C -0.10 -1.43 4.49 -26.74 -0.12 -1.55 16 5 C 0.00 0.01 5.84 -27.88 -0.16 -0.16 16 6 C 0.05 1.40 7.62 -156.72 -1.19 0.20 16 7 N -0.39 -11.49 12.43 32.44 0.40 -11.08 16 8 N -0.20 -6.27 13.47 60.35 0.81 -5.46 16 9 N -0.20 -6.29 13.47 60.35 0.81 -5.48 16 10 N -0.39 -11.54 12.43 32.44 0.40 -11.14 16 11 N -0.67 -3.04 5.34 -9.86 -0.05 -3.09 16 12 C 0.21 1.08 6.29 -83.70 -0.53 0.56 16 13 C -0.11 -0.49 8.70 -39.39 -0.34 -0.84 16 14 C -0.04 -0.10 10.04 -39.61 -0.40 -0.50 16 15 C -0.13 -0.60 8.62 -39.55 -0.34 -0.94 16 16 C 0.39 2.99 4.82 -39.61 -0.19 2.80 16 17 F -0.14 -2.48 16.66 2.25 0.04 -2.44 16 18 F -0.16 -2.25 15.30 2.25 0.03 -2.22 16 19 F -0.17 -2.40 15.30 2.25 0.03 -2.36 16 20 F -0.17 -2.29 15.31 2.25 0.03 -2.25 16 21 F -0.16 -2.34 15.31 2.25 0.03 -2.30 16 22 C -0.15 -0.87 8.54 -39.39 -0.34 -1.20 16 23 H 0.10 0.64 8.14 -51.93 -0.42 0.21 16 24 H 0.10 0.58 8.14 -51.93 -0.42 0.16 16 25 H 0.07 1.21 8.10 -51.93 -0.42 0.79 16 26 H 0.07 1.24 8.10 -51.93 -0.42 0.82 16 27 H 0.07 1.11 8.14 -51.93 -0.42 0.69 16 28 H 0.07 1.09 8.14 -51.93 -0.42 0.67 16 29 H 0.42 0.50 8.82 -40.82 -0.36 0.14 16 30 H 0.18 1.00 6.24 -52.48 -0.33 0.67 16 31 H 0.18 -0.12 8.06 -52.49 -0.42 -0.54 16 32 H 0.18 0.67 7.39 -52.49 -0.39 0.28 16 33 H 0.18 0.89 7.39 -52.49 -0.39 0.50 16 LS Contribution 313.45 15.07 4.72 4.72 Total: -1.00 -42.40 313.45 -0.92 -43.32 By element: Atomic # 1 Polarization: 8.81 SS G_CDS: -4.42 Total: 4.39 kcal Atomic # 6 Polarization: 5.14 SS G_CDS: -3.85 Total: 1.28 kcal Atomic # 7 Polarization: -38.63 SS G_CDS: 2.38 Total: -36.25 kcal Atomic # 8 Polarization: -5.97 SS G_CDS: 0.07 Total: -5.89 kcal Atomic # 9 Polarization: -11.76 SS G_CDS: 0.18 Total: -11.58 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -42.40 -0.92 -43.32 kcal The number of atoms in the molecule is 33 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. REAL300020017530.mol2 34 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 453.180 kcal (2) G-P(sol) polarization free energy of solvation -42.401 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 410.779 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.921 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.322 kcal (6) G-S(sol) free energy of system = (1) + (5) 409.858 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.33 seconds