Wall clock time and date at job start Wed Jan 15 2020 12:17:59 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 O 2 2 C 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46924 * 120.63166 * 180.27601 * 10 2 1 12 11 C 1.53189 * 108.77084 * 126.39787 * 11 10 2 13 12 C 1.53045 * 109.31702 * 54.63555 * 12 11 10 14 13 N 1.46491 * 109.46012 * 178.61149 * 13 12 11 15 14 C 1.34781 * 119.99681 * 204.99846 * 14 13 12 16 15 O 1.21585 * 120.00110 * 0.02562 * 15 14 13 17 16 C 1.47514 * 119.99795 * 180.02562 * 15 14 13 18 17 N 1.31176 * 122.58245 * 0.29418 * 17 15 14 19 18 S 1.56190 * 108.93633 * 179.97438 * 18 17 15 20 19 N 1.69330 * 97.40238 * 0.02562 * 19 18 17 21 20 C 1.30928 * 106.29908 * 359.75086 * 20 19 18 22 21 O 1.35789 * 123.73801 * 180.02562 * 21 20 19 23 22 C 1.53042 * 109.53396 * 298.63452 * 13 12 11 24 23 C 1.46924 * 120.62813 * 0.02562 * 10 2 1 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 1.09000 * 109.58549 * 246.18482 * 11 10 2 28 27 H 1.08994 * 109.58708 * 6.60896 * 11 10 2 29 28 H 1.09005 * 109.49512 * 174.58718 * 12 11 10 30 29 H 1.09004 * 109.50034 * 294.67826 * 12 11 10 31 30 H 1.09001 * 109.45559 * 58.64050 * 13 12 11 32 31 H 0.97005 * 120.00346 * 25.00298 * 14 13 12 33 32 H 1.08995 * 109.49040 * 181.31466 * 23 13 12 34 33 H 1.08997 * 109.49734 * 301.40674 * 23 13 12 35 34 H 1.09011 * 109.65854 * 353.52944 * 24 10 2 36 35 H 1.08997 * 109.26852 * 113.80186 * 24 10 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 3.3560 -1.1832 0.0118 11 6 3.8346 -2.0463 1.1834 12 6 3.1912 -3.4317 1.0876 13 7 3.6725 -4.2704 2.1880 14 6 3.6739 -5.6123 2.0616 15 8 3.2762 -6.1266 1.0341 16 6 4.1580 -6.4570 3.1698 17 7 4.5927 -5.9564 4.3018 18 16 5.0225 -7.1273 5.2419 19 7 4.6536 -8.4001 4.1878 20 6 4.1842 -7.8493 3.0967 21 8 3.7753 -8.5553 2.0112 22 6 1.6694 -3.2965 1.1773 23 6 1.1663 -2.4476 0.0113 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 3.7207 -1.6041 -0.9251 27 1 3.7320 -0.1669 0.1291 28 1 4.9194 -2.1454 1.1430 29 1 3.5466 -1.5757 2.1235 30 1 3.4594 -3.8915 0.1364 31 1 3.9901 -3.8601 3.0076 32 1 1.2132 -4.2854 1.1325 33 1 1.4019 -2.8142 2.1174 34 1 0.0974 -2.2664 0.1258 35 1 1.3521 -2.9690 -0.9276 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031746672.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:17:59 Heat of formation + Delta-G solvation = 230.729701 kcal Electronic energy + Delta-G solvation = -33018.610768 eV Core-core repulsion = 27187.047857 eV Total energy + Delta-G solvation = -5831.562912 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 37.12 seconds Orbital eigenvalues (eV) -44.29921 -43.93368 -43.84550 -43.59219 -43.19484 -41.86619 -41.22007 -39.70682 -38.51646 -35.99859 -34.77173 -33.31436 -32.43939 -31.99625 -30.41296 -27.62085 -25.71107 -24.44491 -22.74903 -21.87642 -20.97814 -20.33583 -19.52481 -19.07849 -18.21554 -17.45679 -17.37860 -17.08015 -16.60520 -15.60212 -15.55529 -15.47339 -15.29685 -14.98358 -14.91461 -14.89365 -14.59809 -14.54723 -14.43547 -14.21739 -13.98824 -13.88895 -13.78366 -13.58409 -13.51750 -13.43499 -13.28967 -13.13409 -13.01878 -12.98661 -12.58337 -12.38886 -12.33568 -12.29557 -12.06091 -11.90626 -11.73438 -11.34386 -11.30112 -10.99109 -10.86097 -10.57258 -10.17759 -10.08155 -9.86574 -8.56770 -5.04714 -4.54499 -2.77939 -0.41116 0.77078 0.79619 1.03397 1.32100 1.58621 2.15510 2.38663 2.51059 2.95194 3.10194 3.48899 3.74912 3.85119 3.86470 3.97776 4.07936 4.18857 4.25291 4.40632 4.57475 4.62033 4.65697 4.71399 4.90593 5.01349 5.18384 5.23494 5.51013 5.73776 6.21043 6.36437 6.59778 7.10414 7.27661 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.023990 B = 0.002101 C = 0.002034 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1166.894535 B =13324.933196 C =13759.997640 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.497 6.497 2 C 0.461 3.539 3 C 0.391 3.609 4 F -0.121 7.121 5 F -0.286 7.286 6 F -0.163 7.163 7 F -0.143 7.143 8 F -0.194 7.194 9 N -0.582 5.582 10 C 0.091 3.909 11 C -0.139 4.139 12 C 0.138 3.862 13 N -0.699 5.699 14 C 0.605 3.395 15 O -0.551 6.551 16 C -0.085 4.085 17 N -0.469 5.469 18 S 0.509 5.491 19 N -0.646 5.646 20 C 0.353 3.647 21 O -0.732 6.732 22 C -0.143 4.143 23 C 0.126 3.874 24 H 0.240 0.760 25 H 0.253 0.747 26 H 0.121 0.879 27 H 0.145 0.855 28 H 0.115 0.885 29 H 0.096 0.904 30 H 0.080 0.920 31 H 0.415 0.585 32 H 0.054 0.946 33 H 0.075 0.925 34 H 0.086 0.914 35 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.898 23.438 -4.246 24.539 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 -0.373 6.373 2 C 0.247 3.753 3 C 0.349 3.651 4 F -0.121 7.121 5 F -0.284 7.284 6 F -0.162 7.162 7 F -0.142 7.142 8 F -0.193 7.193 9 N -0.316 5.316 10 C -0.029 4.029 11 C -0.177 4.177 12 C 0.034 3.966 13 N -0.353 5.353 14 C 0.386 3.614 15 O -0.427 6.427 16 C -0.274 4.274 17 N -0.318 5.318 18 S 0.548 5.452 19 N -0.519 5.519 20 C 0.137 3.863 21 O -0.644 6.644 22 C -0.183 4.183 23 C 0.004 3.996 24 H 0.256 0.744 25 H 0.269 0.731 26 H 0.139 0.861 27 H 0.162 0.838 28 H 0.134 0.866 29 H 0.114 0.886 30 H 0.099 0.901 31 H 0.252 0.748 32 H 0.072 0.928 33 H 0.094 0.906 34 H 0.104 0.896 35 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges 5.568 22.653 -3.622 23.606 hybrid contribution -1.404 -0.081 -0.916 1.678 sum 4.165 22.571 -4.537 23.397 Atomic orbital electron populations 1.91051 1.14786 1.83016 1.48459 1.20763 0.89310 0.85843 0.79386 1.32587 0.60710 0.54875 1.16938 1.99965 1.92124 1.33773 1.86206 1.99930 1.99888 1.89439 1.39184 1.99929 1.73521 1.44515 1.98194 1.99945 1.72107 1.75733 1.66406 1.99906 1.97193 1.32283 1.89907 1.48277 1.08946 1.03188 1.71208 1.22590 0.75069 1.03890 1.01371 1.22275 1.03081 0.91651 1.00739 1.21208 0.92920 0.91992 0.90521 1.45685 1.65640 1.03519 1.20408 1.16900 0.77438 0.82703 0.84339 1.90779 1.47820 1.74271 1.29788 1.22659 1.14392 0.94649 0.95680 1.71956 1.14693 1.37777 1.07360 1.81030 1.53931 0.85587 1.24623 1.77088 1.38935 1.25584 1.10313 1.21223 0.86109 0.89445 0.89520 1.93850 1.67376 1.70407 1.32791 1.22213 0.96551 0.99912 0.99601 1.21560 0.97607 0.81241 0.99191 0.74357 0.73101 0.86126 0.83789 0.86628 0.88581 0.90149 0.74770 0.92753 0.90622 0.89562 0.88617 Number of geometries 1 Number of calculations of the screened coulomb radii 14 The total number of SCF iterations 804. 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 -10.91 11.88 -3.04 -0.04 -10.94 16 2 C 0.46 3.81 7.02 87.66 0.62 4.42 16 3 C 0.39 0.00 3.82 71.24 0.27 0.28 16 4 F -0.12 -4.05 16.66 44.97 0.75 -3.30 16 5 F -0.29 -6.51 15.87 44.97 0.71 -5.80 16 6 F -0.16 -4.27 13.72 44.97 0.62 -3.66 16 7 F -0.14 -2.65 15.88 44.97 0.71 -1.93 16 8 F -0.19 -5.62 13.70 44.97 0.62 -5.00 16 9 N -0.58 -2.55 2.98 -819.76 -2.44 -4.99 16 10 C 0.09 -0.43 6.35 86.36 0.55 0.12 16 11 C -0.14 -0.37 5.55 30.67 0.17 -0.20 16 12 C 0.14 2.33 2.42 45.02 0.11 2.44 16 13 N -0.70 -18.67 5.07 -445.60 -2.26 -20.93 16 14 C 0.60 26.12 7.77 86.69 0.67 26.79 16 15 O -0.55 -28.76 15.38 13.50 0.21 -28.55 16 16 C -0.08 -4.15 6.69 41.98 0.28 -3.87 16 17 N -0.47 -18.63 10.83 -77.91 -0.84 -19.48 16 18 S 0.51 19.90 24.20 -56.49 -1.37 18.53 16 19 N -0.65 -35.74 12.18 -177.23 -2.16 -37.90 16 20 C 0.35 21.64 8.19 85.12 0.70 22.34 16 21 O -0.73 -53.96 17.64 -73.70 -1.30 -55.26 16 22 C -0.14 -2.60 5.64 30.53 0.17 -2.43 16 23 C 0.13 1.60 6.40 86.22 0.55 2.15 16 24 H 0.24 -2.74 7.19 -2.38 -0.02 -2.76 16 25 H 0.25 -3.52 7.46 -2.39 -0.02 -3.54 16 26 H 0.12 -0.82 8.14 -2.39 -0.02 -0.84 16 27 H 0.14 -2.44 5.93 -2.39 -0.01 -2.45 16 28 H 0.12 0.04 8.14 -2.38 -0.02 0.02 16 29 H 0.10 0.07 8.14 -2.38 -0.02 0.05 16 30 H 0.08 1.65 7.58 -2.39 -0.02 1.63 16 31 H 0.42 9.19 8.09 -92.70 -0.75 8.44 16 32 H 0.05 1.45 8.14 -2.39 -0.02 1.43 16 33 H 0.08 1.32 8.14 -2.39 -0.02 1.30 16 34 H 0.09 1.47 7.01 -2.38 -0.02 1.45 16 35 H 0.10 1.10 8.14 -2.39 -0.02 1.08 16 Total: -1.00 -117.73 327.93 -3.65 -121.38 By element: Atomic # 1 Polarization: 6.75 SS G_CDS: -0.95 Total: 5.80 kcal Atomic # 6 Polarization: 47.95 SS G_CDS: 4.09 Total: 52.04 kcal Atomic # 7 Polarization: -75.59 SS G_CDS: -7.70 Total: -83.29 kcal Atomic # 8 Polarization: -93.63 SS G_CDS: -1.13 Total: -94.75 kcal Atomic # 9 Polarization: -23.11 SS G_CDS: 3.41 Total: -19.70 kcal Atomic # 16 Polarization: 19.90 SS G_CDS: -1.37 Total: 18.53 kcal Total: -117.73 -3.65 -121.38 kcal The number of atoms in the molecule is 35 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. REAL300031746672.mol2 36 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 352.109 kcal (2) G-P(sol) polarization free energy of solvation -117.730 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.380 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.650 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.380 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.730 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.12 seconds