Wall clock time and date at job start Mon Jan 13 2020 18:45:47 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 1.53003 * 1 3 3 O 1.42899 * 109.47049 * 2 1 4 4 C 1.42904 * 113.99586 * 262.45147 * 3 2 1 5 5 C 1.52999 * 109.46911 * 95.41740 * 4 3 2 6 6 C 1.50699 * 109.46980 * 215.41164 * 4 3 2 7 7 O 1.21285 * 119.99905 * 0.02562 * 6 4 3 8 8 N 1.34770 * 120.00096 * 179.97438 * 6 4 3 9 9 C 1.46502 * 120.00243 * 180.02562 * 8 6 4 10 10 C 1.50699 * 109.47275 * 180.02562 * 9 8 6 11 11 C 1.38211 * 119.99715 * 270.27487 * 10 9 8 12 12 C 1.38258 * 119.99952 * 180.02562 * 11 10 9 13 13 C 1.38209 * 119.99857 * 359.97227 * 12 11 10 14 14 C 1.38246 * 120.00414 * 359.97438 * 13 12 11 15 Xx 1.81002 * 120.00538 * 179.97438 * 14 13 12 16 15 F 9.19549 * 143.80564 * 181.14627 * 4 1 2 17 16 F 1.61005 * 89.99841 * 314.99961 * 15 14 13 18 17 F 1.61003 * 90.00082 * 134.99621 * 15 14 13 19 18 F 1.61003 * 89.99682 * 44.99778 * 15 14 13 20 19 F 1.60993 * 90.00241 * 224.99850 * 15 14 13 21 20 C 1.38221 * 119.99937 * 359.80752 * 14 13 12 22 21 C 1.50702 * 109.46903 * 119.99710 * 2 1 3 23 22 O 1.21924 * 119.99653 * 65.00037 * 22 2 1 24 23 O 1.21913 * 120.00330 * 244.99784 * 22 2 1 25 24 H 1.09002 * 109.47005 * 305.25658 * 1 2 3 26 25 H 1.08999 * 109.47197 * 65.25966 * 1 2 3 27 26 H 1.09002 * 109.47492 * 185.25959 * 1 2 3 28 27 H 1.08999 * 109.46935 * 239.99523 * 2 1 3 29 28 H 1.08997 * 109.47469 * 335.41630 * 4 3 2 30 29 H 1.08998 * 109.46936 * 179.68010 * 5 4 3 31 30 H 1.09006 * 109.47197 * 299.67566 * 5 4 3 32 31 H 1.09006 * 109.47369 * 59.67711 * 5 4 3 33 32 H 0.97008 * 120.00131 * 0.02562 * 8 6 4 34 33 H 1.08997 * 109.47209 * 300.00692 * 9 8 6 35 34 H 1.08997 * 109.47035 * 60.00465 * 9 8 6 36 35 H 1.07999 * 120.00185 * 359.97438 * 11 10 9 37 36 H 1.08007 * 119.99748 * 179.97438 * 12 11 10 38 37 H 1.08003 * 119.99653 * 179.97438 * 13 12 11 39 38 H 1.07998 * 120.00342 * 180.02562 * 21 14 13 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 1.5300 0.0000 0.0000 3 8 2.0063 1.3473 0.0000 4 6 2.3617 1.8380 -1.2942 5 6 1.1810 2.6074 -1.8898 6 6 3.5504 2.7565 -1.1741 7 8 4.0449 2.9695 -0.0873 8 7 4.0647 3.3404 -2.2745 9 6 5.2207 4.2329 -2.1579 10 6 5.5954 4.7505 -3.5227 11 6 6.4981 4.0525 -4.3026 12 6 6.8423 4.5277 -5.5545 13 6 6.2833 5.7003 -6.0263 14 6 5.3796 6.3980 -5.2467 15 9 3.9940 9.2992 -6.4151 16 9 6.0973 8.4214 -6.3686 17 9 3.1988 7.4467 -5.3599 18 9 4.3863 7.2357 -7.2911 19 9 4.9098 8.6324 -4.4374 20 6 5.0320 5.9206 -3.9970 21 6 2.0323 -0.7104 1.2305 22 8 1.8147 -1.9009 1.3786 23 8 2.6562 -0.0947 2.0779 24 1 -0.3633 0.5932 0.8392 25 1 -0.3633 0.4301 -0.9333 26 1 -0.3634 -1.0233 0.0942 27 1 1.8933 -0.5139 -0.8899 28 1 2.6142 1.0000 -1.9439 29 1 1.4540 2.9865 -2.8746 30 1 0.3228 1.9416 -1.9820 31 1 0.9248 3.4421 -1.2372 32 1 3.6695 3.1698 -3.1438 33 1 4.9685 5.0711 -1.5084 34 1 6.0616 3.6846 -1.7334 35 1 6.9352 3.1364 -3.9337 36 1 7.5480 3.9824 -6.1637 37 1 6.5526 6.0717 -7.0040 38 1 4.3257 6.4653 -3.3881 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000721118.mol2 39 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 18:45:47 Heat of formation + Delta-G solvation = 148.878346 kcal Electronic energy + Delta-G solvation = -32335.840971 eV Core-core repulsion = 26572.935772 eV Total energy + Delta-G solvation = -5762.905199 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 344.110 amu Computer time = 34.43 seconds Orbital eigenvalues (eV) -44.35286 -44.21023 -44.16018 -44.06833 -43.49898 -41.53130 -40.82555 -39.91930 -38.21436 -36.27825 -34.93145 -33.67311 -32.59939 -32.31982 -31.16485 -27.81843 -25.21997 -24.82025 -23.98186 -22.65894 -21.57646 -20.45799 -18.72836 -18.07325 -17.95148 -17.32732 -16.97853 -16.65301 -16.47081 -15.93059 -15.69268 -15.39533 -15.21577 -15.18020 -15.08558 -14.94249 -14.92523 -14.74570 -14.54404 -14.18049 -14.13522 -14.10908 -14.01844 -13.99786 -13.87120 -13.79668 -13.62557 -13.58878 -13.58380 -13.29575 -13.20552 -12.79898 -12.77218 -12.38668 -12.26301 -12.24774 -11.90475 -11.37134 -11.28776 -10.89678 -10.76825 -10.42974 -10.37469 -10.29254 -10.25894 -9.38942 -5.22718 -4.77195 -3.09656 -0.71215 -0.54866 1.53328 1.67495 2.10625 2.64965 2.89402 2.93438 3.01120 3.31797 3.44905 3.63367 3.70873 3.81930 3.94430 4.00503 4.09502 4.23482 4.25444 4.35928 4.43979 4.56709 4.60915 4.65557 4.72834 4.75745 4.84838 4.92445 4.93716 5.11211 5.22010 5.23762 5.28884 6.18368 6.50753 7.20044 7.94695 8.32614 Molecular weight = 344.11amu Principal moments of inertia in cm(-1) A = 0.020108 B = 0.002373 C = 0.002274 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1392.169692 B =11796.790653 C =12307.646474 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.142 4.142 2 C 0.036 3.964 3 O -0.366 6.366 4 C 0.049 3.951 5 C -0.160 4.160 6 C 0.513 3.487 7 O -0.565 6.565 8 N -0.709 5.709 9 C 0.157 3.843 10 C -0.039 4.039 11 C -0.059 4.059 12 C -0.026 4.026 13 C -0.099 4.099 14 C 0.323 3.677 15 F -0.220 7.220 16 F -0.155 7.155 17 F -0.164 7.164 18 F -0.156 7.156 19 F -0.167 7.167 20 C -0.103 4.103 21 C 0.466 3.534 22 O -0.734 6.734 23 O -0.724 6.724 24 H 0.042 0.958 25 H 0.099 0.901 26 H 0.062 0.938 27 H 0.086 0.914 28 H 0.112 0.888 29 H 0.109 0.891 30 H 0.080 0.920 31 H 0.052 0.948 32 H 0.421 0.579 33 H 0.078 0.922 34 H 0.109 0.891 35 H 0.205 0.795 36 H 0.231 0.769 37 H 0.190 0.810 38 H 0.168 0.832 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.268 11.100 -26.368 31.129 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 -0.199 4.199 2 C -0.024 4.024 3 O -0.284 6.284 4 C -0.013 4.013 5 C -0.217 4.217 6 C 0.300 3.700 7 O -0.441 6.441 8 N -0.366 5.366 9 C 0.034 3.966 10 C -0.040 4.040 11 C -0.076 4.076 12 C -0.042 4.042 13 C -0.117 4.117 14 C 0.318 3.682 15 F -0.220 7.220 16 F -0.154 7.154 17 F -0.163 7.163 18 F -0.154 7.154 19 F -0.165 7.165 20 C -0.121 4.121 21 C 0.305 3.695 22 O -0.654 6.654 23 O -0.640 6.640 24 H 0.061 0.939 25 H 0.118 0.882 26 H 0.081 0.919 27 H 0.104 0.896 28 H 0.129 0.871 29 H 0.127 0.873 30 H 0.099 0.901 31 H 0.071 0.929 32 H 0.259 0.741 33 H 0.097 0.903 34 H 0.126 0.874 35 H 0.222 0.778 36 H 0.248 0.752 37 H 0.207 0.793 38 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 12.781 11.155 -25.038 30.244 hybrid contribution -1.160 1.446 -0.538 1.930 sum 11.622 12.601 -25.575 30.789 Atomic orbital electron populations 1.21979 0.92683 1.02262 1.03016 1.23113 0.96699 0.82526 1.00018 1.88168 1.84459 1.27891 1.27919 1.22485 0.94183 0.97713 0.86873 1.22299 0.96995 1.00728 1.01681 1.20891 0.84389 0.80665 0.84104 1.90786 1.61768 1.62247 1.29311 1.45702 1.32985 1.48074 1.09856 1.20356 0.90111 0.94466 0.91638 1.19794 0.97473 0.90090 0.96611 1.22319 0.92388 1.00393 0.92509 1.22121 0.97615 0.88570 0.95920 1.22379 0.92768 0.92709 1.03803 1.27639 0.95155 0.53355 0.92005 2.00000 1.80354 1.99789 1.41890 1.99919 1.51623 1.96654 1.67218 1.99921 1.71413 1.94322 1.50613 1.99918 1.86763 1.86407 1.42338 1.99921 1.96476 1.97914 1.22219 1.21698 1.02259 0.95809 0.92363 1.19337 0.78449 0.85331 0.86413 1.90596 1.69431 1.21398 1.83992 1.90616 1.50958 1.72690 1.49758 0.93903 0.88236 0.91880 0.89592 0.87059 0.87293 0.90079 0.92893 0.74081 0.90333 0.87350 0.77844 0.75247 0.79333 0.81448 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 671. 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 -0.14 -5.65 9.53 71.98 0.69 -4.97 16 2 C 0.04 1.76 3.26 29.85 0.10 1.86 16 3 O -0.37 -17.17 8.69 -120.80 -1.05 -18.22 16 4 C 0.05 1.43 3.17 29.85 0.09 1.52 16 5 C -0.16 -3.21 9.46 71.98 0.68 -2.53 16 6 C 0.51 14.75 7.23 87.66 0.63 15.39 16 7 O -0.56 -23.98 16.50 15.99 0.26 -23.72 16 8 N -0.71 -9.61 5.44 -466.80 -2.54 -12.15 16 9 C 0.16 1.47 5.80 85.63 0.50 1.97 16 10 C -0.04 -0.09 5.25 -19.87 -0.10 -0.19 16 11 C -0.06 0.32 9.70 22.27 0.22 0.54 16 12 C -0.03 0.19 10.05 22.27 0.22 0.42 16 13 C -0.10 -0.12 8.62 22.26 0.19 0.07 16 14 C 0.32 3.47 4.82 22.27 0.11 3.58 16 15 F -0.22 -8.25 16.67 44.97 0.75 -7.50 16 16 F -0.16 -3.99 15.32 44.97 0.69 -3.30 16 17 F -0.16 -4.63 15.30 44.97 0.69 -3.94 16 18 F -0.16 -3.95 15.31 44.97 0.69 -3.26 16 19 F -0.17 -4.80 15.32 44.97 0.69 -4.11 16 20 C -0.10 -0.80 8.28 22.27 0.18 -0.62 16 21 C 0.47 31.78 7.41 71.24 0.53 32.30 16 22 O -0.73 -53.51 17.89 19.04 0.34 -53.17 16 23 O -0.72 -56.07 17.40 25.18 0.44 -55.63 16 24 H 0.04 1.81 8.14 -2.39 -0.02 1.79 16 25 H 0.10 2.82 6.50 -2.39 -0.02 2.80 16 26 H 0.06 2.57 8.06 -2.39 -0.02 2.55 16 27 H 0.09 3.58 7.20 -2.39 -0.02 3.57 16 28 H 0.11 2.58 7.22 -2.39 -0.02 2.56 16 29 H 0.11 1.14 7.56 -2.39 -0.02 1.12 16 30 H 0.08 1.53 6.49 -2.38 -0.02 1.52 16 31 H 0.05 1.26 8.14 -2.38 -0.02 1.24 16 32 H 0.42 2.37 7.88 -92.70 -0.73 1.64 16 33 H 0.08 1.02 8.08 -2.39 -0.02 1.00 16 34 H 0.11 0.96 8.09 -2.39 -0.02 0.94 16 35 H 0.20 -2.17 8.06 -2.91 -0.02 -2.19 16 36 H 0.23 -3.74 8.06 -2.91 -0.02 -3.77 16 37 H 0.19 0.03 7.40 -2.91 -0.02 0.01 16 38 H 0.17 1.82 7.40 -2.91 -0.02 1.80 16 Total: -1.00 -123.08 350.71 3.99 -119.09 By element: Atomic # 1 Polarization: 17.58 SS G_CDS: -1.00 Total: 16.58 kcal Atomic # 6 Polarization: 45.31 SS G_CDS: 4.04 Total: 49.35 kcal Atomic # 7 Polarization: -9.61 SS G_CDS: -2.54 Total: -12.15 kcal Atomic # 8 Polarization: -150.74 SS G_CDS: -0.01 Total: -150.74 kcal Atomic # 9 Polarization: -25.62 SS G_CDS: 3.50 Total: -22.12 kcal Total: -123.08 3.99 -119.09 kcal The number of atoms in the molecule is 38 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. REAL300000721118.mol2 39 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 267.970 kcal (2) G-P(sol) polarization free energy of solvation -123.084 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 144.885 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.993 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -119.091 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.878 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.43 seconds