Wall clock time and date at job start Tue Jan 14 2020 14:17:23 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 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21583 * 119.99981 * 180.02562 * 16 2 1 18 17 N 1.34776 * 119.99954 * 0.02562 * 16 2 1 19 18 C 1.46501 * 119.99941 * 180.02562 * 18 16 2 20 19 C 1.52996 * 109.47451 * 180.02562 * 19 18 16 21 20 C 1.52999 * 109.47141 * 300.00076 * 20 19 18 22 21 C 1.52999 * 109.47107 * 59.99935 * 20 19 18 23 22 C 1.50702 * 109.47479 * 179.97438 * 20 19 18 24 23 O 1.21923 * 119.99881 * 0.02562 * 23 20 19 25 24 O 1.21916 * 120.00015 * 179.97438 * 23 20 19 26 25 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 27 26 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 28 27 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 29 28 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 30 29 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 31 30 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 32 31 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 33 32 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 34 33 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 35 34 H 0.97000 * 120.00335 * 359.97438 * 18 16 2 36 35 H 1.09001 * 109.47019 * 300.00247 * 19 18 16 37 36 H 1.09000 * 109.47410 * 60.00065 * 19 18 16 38 37 H 1.09001 * 109.47284 * 59.99754 * 21 20 19 39 38 H 1.08998 * 109.47249 * 179.97438 * 21 20 19 40 39 H 1.08999 * 109.46997 * 300.00028 * 21 20 19 41 40 H 1.08996 * 109.47365 * 60.00080 * 22 20 19 42 41 H 1.08998 * 109.47451 * 180.02562 * 22 20 19 43 42 H 1.09009 * 109.47279 * 300.00552 * 22 20 19 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 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3548 -1.1671 0.0010 17 7 1.4651 -2.3343 0.0005 18 6 2.1976 -3.6031 0.0017 19 6 1.2035 -4.7660 0.0008 20 6 0.3224 -4.6848 1.2489 21 6 0.3253 -4.6853 -1.2495 22 6 1.9570 -6.0711 0.0013 23 8 3.1762 -6.0711 0.0028 24 8 1.3474 -7.1270 0.0012 25 1 -0.3633 -0.0001 -1.0277 26 1 -0.3633 -0.8900 0.5139 27 1 -0.3634 0.8900 0.5138 28 1 3.1499 1.1384 -0.5139 29 1 1.6084 2.0284 -0.5139 30 1 0.6226 2.8057 1.5663 31 1 1.0328 3.5163 3.8882 32 1 3.0886 2.8126 5.0461 33 1 4.3222 0.6837 1.5625 34 1 0.4951 -2.3344 0.0005 35 1 2.8250 -3.6612 -0.8878 36 1 2.8236 -3.6605 0.8921 37 1 -0.2227 -3.7408 1.2481 38 1 -0.3862 -5.5130 1.2481 39 1 0.9480 -4.7423 2.1396 40 1 0.9529 -4.7432 -2.1387 41 1 -0.3833 -5.5136 -1.2500 42 1 -0.2198 -3.7413 -1.2504 RHF calculation, no. of doubly occupied orbitals= 69 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013716638.mol2 43 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 14:17:23 Heat of formation + Delta-G solvation = 204.139540 kcal Electronic energy + Delta-G solvation = -35725.014986 eV Core-core repulsion = 29906.687135 eV Total energy + Delta-G solvation = -5818.327850 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 357.138 amu Computer time = 15.23 seconds Orbital eigenvalues (eV) -44.41330 -44.28535 -44.18920 -44.10565 -43.60085 -41.70855 -40.87181 -40.09908 -37.28713 -36.63868 -35.00684 -34.22302 -32.89097 -32.33767 -28.61159 -28.22714 -27.77696 -26.27556 -23.92566 -23.50142 -22.60691 -21.09068 -19.64753 -18.67407 -18.21122 -17.52627 -17.04396 -17.02145 -16.47783 -16.15006 -16.11744 -15.73557 -15.35037 -15.17335 -15.10523 -15.01550 -14.94396 -14.91075 -14.74435 -14.51029 -14.36837 -14.33152 -14.19172 -14.16395 -13.93365 -13.87774 -13.79135 -13.71340 -13.63235 -13.33534 -13.28453 -13.18424 -13.13114 -12.82318 -12.80393 -12.63799 -12.28785 -11.96573 -11.92117 -11.78350 -11.50293 -11.38008 -10.70773 -10.59505 -10.38258 -10.32542 -10.22325 -9.61149 -9.47826 -5.29112 -4.84626 -3.02365 -0.63589 -0.44249 1.54665 2.04879 2.12452 2.73576 3.01577 3.02162 3.03414 3.48761 3.57722 3.73562 3.77259 3.89386 3.94698 4.07760 4.26919 4.35128 4.39477 4.47241 4.61038 4.62091 4.66931 4.71389 4.74122 4.78755 4.87172 4.89147 4.91344 4.96014 5.03392 5.07898 5.22626 5.29780 5.39742 5.46085 5.53126 5.82588 6.94632 7.54298 8.00759 8.31543 Molecular weight = 357.14amu Principal moments of inertia in cm(-1) A = 0.011337 B = 0.003313 C = 0.002836 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2469.089772 B = 8448.559534 C = 9871.501466 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.062 3.938 2 N -0.621 5.621 3 C 0.166 3.834 4 C -0.052 4.052 5 C -0.056 4.056 6 C -0.032 4.032 7 C -0.113 4.113 8 C 0.315 3.685 9 F -0.219 7.219 10 F -0.150 7.150 11 F -0.174 7.174 12 F -0.163 7.163 13 F -0.169 7.169 14 C -0.120 4.120 15 C 0.690 3.310 16 O -0.635 6.635 17 N -0.721 5.721 18 C 0.191 3.809 19 C -0.136 4.136 20 C -0.112 4.112 21 C -0.111 4.111 22 C 0.478 3.522 23 O -0.741 6.741 24 O -0.731 6.731 25 H 0.078 0.922 26 H 0.064 0.936 27 H 0.125 0.875 28 H 0.076 0.924 29 H 0.174 0.826 30 H 0.230 0.770 31 H 0.237 0.763 32 H 0.189 0.811 33 H 0.144 0.856 34 H 0.411 0.589 35 H 0.033 0.967 36 H 0.024 0.976 37 H 0.097 0.903 38 H 0.055 0.945 39 H 0.028 0.972 40 H 0.034 0.966 41 H 0.054 0.946 42 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -19.207 35.697 1.436 40.562 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 -0.079 4.079 2 N -0.358 5.358 3 C 0.044 3.956 4 C -0.054 4.054 5 C -0.073 4.073 6 C -0.048 4.048 7 C -0.131 4.131 8 C 0.311 3.689 9 F -0.219 7.219 10 F -0.149 7.149 11 F -0.173 7.173 12 F -0.162 7.162 13 F -0.168 7.168 14 C -0.139 4.139 15 C 0.391 3.609 16 O -0.516 6.516 17 N -0.380 5.380 18 C 0.066 3.934 19 C -0.139 4.139 20 C -0.169 4.169 21 C -0.168 4.168 22 C 0.317 3.683 23 O -0.659 6.659 24 O -0.649 6.649 25 H 0.096 0.904 26 H 0.083 0.917 27 H 0.144 0.856 28 H 0.094 0.906 29 H 0.191 0.809 30 H 0.247 0.753 31 H 0.253 0.747 32 H 0.206 0.794 33 H 0.162 0.838 34 H 0.251 0.749 35 H 0.052 0.948 36 H 0.043 0.957 37 H 0.115 0.885 38 H 0.074 0.926 39 H 0.048 0.952 40 H 0.053 0.947 41 H 0.073 0.927 42 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -18.208 35.318 1.377 39.759 hybrid contribution 2.265 -1.644 0.878 2.933 sum -15.944 33.675 2.254 37.326 Atomic orbital electron populations 1.22261 0.75970 1.05529 1.04119 1.47086 1.08311 1.02674 1.77731 1.20693 1.00131 0.85391 0.89386 1.20957 0.88518 0.97439 0.98439 1.22457 0.99415 0.91378 0.94024 1.22294 0.90693 0.97788 0.94069 1.22520 0.89243 0.95707 1.05613 1.28049 0.54166 1.02538 0.84122 2.00000 1.84553 1.46210 1.91101 1.99918 1.97094 1.22924 1.94932 1.99926 1.72444 1.45028 1.99867 1.99921 1.58925 1.72778 1.84540 1.99918 1.91073 1.59026 1.66768 1.22039 1.00215 1.01349 0.90270 1.16318 0.84981 0.81775 0.77819 1.90945 1.14269 1.86946 1.59407 1.45096 1.10331 1.03563 1.78980 1.20362 0.92694 0.81155 0.99229 1.21633 0.97337 0.95279 0.99651 1.21537 0.98243 1.02880 0.94229 1.21531 0.98243 1.02873 0.94132 1.19082 0.85899 0.88435 0.74855 1.90620 1.20586 1.91543 1.63180 1.90558 1.74275 1.36718 1.63325 0.90386 0.91733 0.85630 0.90593 0.80916 0.75323 0.74650 0.79361 0.83814 0.74876 0.94837 0.95724 0.88460 0.92599 0.95248 0.94675 0.92705 0.88424 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 247. 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 0.11 10.20 127.77 1.30 1.41 16 2 N -0.62 -8.03 2.86 -869.32 -2.48 -10.51 16 3 C 0.17 1.17 5.53 85.63 0.47 1.65 16 4 C -0.05 -0.36 5.46 -19.87 -0.11 -0.47 16 5 C -0.06 0.29 9.70 22.27 0.22 0.51 16 6 C -0.03 0.15 10.05 22.27 0.22 0.37 16 7 C -0.11 -0.92 8.62 22.27 0.19 -0.73 16 8 C 0.32 6.69 4.82 22.27 0.11 6.80 16 9 F -0.22 -10.50 16.66 44.97 0.75 -9.75 16 10 F -0.15 -5.00 15.31 44.97 0.69 -4.31 16 11 F -0.17 -7.92 15.31 44.97 0.69 -7.23 16 12 F -0.16 -5.92 15.32 44.97 0.69 -5.23 16 13 F -0.17 -6.81 15.31 44.97 0.69 -6.12 16 14 C -0.12 -2.39 8.28 22.27 0.18 -2.21 16 15 C 0.69 19.95 8.28 179.06 1.48 21.43 16 16 O -0.63 -25.97 15.45 -3.98 -0.06 -26.03 16 17 N -0.72 -21.65 4.82 -478.55 -2.31 -23.96 16 18 C 0.19 8.71 3.85 86.38 0.33 9.05 16 19 C -0.14 -6.39 0.70 -52.93 -0.04 -6.43 16 20 C -0.11 -4.28 8.21 71.98 0.59 -3.69 16 21 C -0.11 -4.14 8.21 71.98 0.59 -3.55 16 22 C 0.48 31.98 6.72 71.24 0.48 32.46 16 23 O -0.74 -56.05 16.88 19.05 0.32 -55.73 16 24 O -0.73 -52.88 17.67 19.07 0.34 -52.54 16 25 H 0.08 -0.01 8.14 -2.39 -0.02 -0.03 16 26 H 0.06 0.25 6.36 -2.38 -0.02 0.24 16 27 H 0.13 -1.04 8.06 -2.39 -0.02 -1.05 16 28 H 0.08 1.12 7.36 -2.39 -0.02 1.10 16 29 H 0.17 -0.99 8.02 -2.39 -0.02 -1.00 16 30 H 0.23 -3.94 8.05 -2.91 -0.02 -3.96 16 31 H 0.24 -3.63 8.06 -2.91 -0.02 -3.65 16 32 H 0.19 1.29 7.40 -2.91 -0.02 1.27 16 33 H 0.14 4.35 6.92 -2.91 -0.02 4.33 16 34 H 0.41 8.62 3.89 -92.71 -0.36 8.26 16 35 H 0.03 1.73 8.10 -2.39 -0.02 1.71 16 36 H 0.02 1.31 8.10 -2.39 -0.02 1.29 16 37 H 0.10 2.49 6.86 -2.39 -0.02 2.48 16 38 H 0.05 2.21 8.09 -2.39 -0.02 2.19 16 39 H 0.03 1.21 8.14 -2.39 -0.02 1.19 16 40 H 0.03 1.39 8.14 -2.39 -0.02 1.37 16 41 H 0.05 2.13 8.09 -2.39 -0.02 2.11 16 42 H 0.10 2.43 6.86 -2.38 -0.02 2.41 16 Total: -1.00 -129.20 368.87 4.65 -124.55 By element: Atomic # 1 Polarization: 20.94 SS G_CDS: -0.69 Total: 20.25 kcal Atomic # 6 Polarization: 50.58 SS G_CDS: 6.03 Total: 56.61 kcal Atomic # 7 Polarization: -29.67 SS G_CDS: -4.79 Total: -34.47 kcal Atomic # 8 Polarization: -134.90 SS G_CDS: 0.60 Total: -134.30 kcal Atomic # 9 Polarization: -36.14 SS G_CDS: 3.50 Total: -32.64 kcal Total: -129.20 4.65 -124.55 kcal The number of atoms in the molecule is 42 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. REAL300013716638.mol2 43 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 328.690 kcal (2) G-P(sol) polarization free energy of solvation -129.200 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.490 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.650 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -124.551 kcal (6) G-S(sol) free energy of system = (1) + (5) 204.140 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.23 seconds