Wall clock time and date at job start Mon Jan 13 2020 20:41:07 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 1.21551 * 1 3 3 C 1.47850 * 120.00044 * 2 1 4 4 C 1.39571 * 120.14574 * 218.54101 * 3 2 1 5 5 C 1.37951 * 119.85584 * 180.02562 * 4 3 2 6 6 C 1.38362 * 120.14126 * 0.02562 * 5 4 3 7 Xx 1.81004 * 119.85046 * 179.97438 * 6 5 4 8 7 F 7.66767 * 120.00294 * 0.02562 * 2 1 3 9 8 F 1.61000 * 89.99883 * 134.99825 * 7 6 5 10 9 F 1.61000 * 90.00117 * 314.99825 * 7 6 5 11 10 F 1.61003 * 90.00046 * 224.99788 * 7 6 5 12 11 F 1.61001 * 90.00245 * 44.99979 * 7 6 5 13 12 C 1.38356 * 120.29619 * 359.97384 * 6 5 4 14 13 C 1.37957 * 120.14089 * 359.72303 * 13 6 5 15 14 N 1.34777 * 120.00053 * 179.72594 * 2 1 3 16 15 C 1.47079 * 120.88311 * 186.09700 * 15 2 1 17 16 C 1.53234 * 108.52371 * 128.81826 * 16 15 2 18 17 N 1.46896 * 109.34274 * 53.83224 * 17 16 15 19 18 C 1.46895 * 111.00291 * 172.75053 * 18 17 16 20 19 C 1.50697 * 109.47149 * 190.00053 * 19 18 17 21 20 N 1.32104 * 126.53449 * 270.31060 * 20 19 18 22 21 N 1.28935 * 107.64775 * 179.97438 * 21 20 19 23 22 N 1.28795 * 108.88985 * 359.97438 * 22 21 20 24 23 N 1.28944 * 108.89239 * 359.74945 * 23 22 21 25 24 C 1.46901 * 111.26350 * 296.89857 * 18 17 16 26 25 C 1.47081 * 120.88227 * 5.81841 * 15 2 1 27 26 H 1.08002 * 120.07336 * 359.97438 * 4 3 2 28 27 H 1.08001 * 119.92991 * 179.97438 * 5 4 3 29 28 H 1.08002 * 119.92950 * 179.97438 * 13 6 5 30 29 H 1.07999 * 120.07488 * 179.97438 * 14 13 6 31 30 H 1.09001 * 109.63011 * 248.52894 * 16 15 2 32 31 H 1.09010 * 109.62631 * 9.10421 * 16 15 2 33 32 H 1.09007 * 109.49456 * 173.79222 * 17 16 15 34 33 H 1.09004 * 109.49057 * 293.87174 * 17 16 15 35 34 H 1.09003 * 109.46649 * 309.99755 * 19 18 17 36 35 H 1.08996 * 109.47421 * 69.99828 * 19 18 17 37 36 H 1.09004 * 109.49188 * 183.06696 * 25 18 17 38 37 H 1.09002 * 109.49330 * 303.13706 * 25 18 17 39 38 H 1.08998 * 109.71565 * 351.03194 * 26 15 2 40 39 H 1.09000 * 109.29469 * 111.45626 * 26 15 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 1.2155 0.0000 0.0000 3 6 1.9548 1.2804 0.0000 4 6 3.1228 1.4154 -0.7520 5 6 3.8081 2.6126 -0.7472 6 6 3.3402 3.6781 0.0013 7 9 5.0497 6.6402 0.0030 8 9 2.8609 6.0458 -0.1781 9 9 5.6310 4.4445 0.1828 10 9 4.0893 5.3346 1.6023 11 9 4.4027 5.1558 -1.5975 12 6 2.1830 3.5509 0.7490 13 6 1.4848 2.3611 0.7480 14 7 1.8894 -1.1672 0.0056 15 6 3.3538 -1.1928 0.1398 16 6 3.7227 -2.1655 1.2648 17 7 3.1001 -3.4702 1.0036 18 6 3.5667 -4.4781 1.9648 19 6 3.1063 -5.8437 1.5241 20 7 1.9699 -6.4335 1.8495 21 7 1.9493 -7.5870 1.2739 22 7 3.0362 -7.7357 0.5991 23 7 3.7591 -6.6764 0.7331 24 6 1.6344 -3.3724 1.0130 25 6 1.1793 -2.4495 -0.1163 26 1 3.4897 0.5841 -1.3357 27 1 4.7123 2.7183 -1.3284 28 1 1.8233 4.3863 1.3315 29 1 0.5819 2.2629 1.3323 30 1 3.8015 -1.5282 -0.7957 31 1 3.7165 -0.1945 0.3852 32 1 4.8059 -2.2810 1.3053 33 1 3.3623 -1.7746 2.2164 34 1 4.6556 -4.4593 2.0112 35 1 3.1572 -4.2573 2.9505 36 1 1.2029 -4.3633 0.8709 37 1 1.3031 -2.9648 1.9681 38 1 0.1046 -2.2831 -0.0426 39 1 1.4174 -2.9030 -1.0784 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019948322.mol2 40 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 20:41:07 Heat of formation + Delta-G solvation = 453.449297 kcal Electronic energy + Delta-G solvation = -34988.506043 eV Core-core repulsion = 29171.971394 eV Total energy + Delta-G solvation = -5816.534649 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 365.120 amu Computer time = 13.50 seconds Orbital eigenvalues (eV) -43.66590 -43.61649 -43.02409 -42.74038 -42.67900 -41.51498 -41.10499 -39.65421 -38.10754 -35.13837 -32.76581 -32.45156 -31.18969 -30.59910 -30.36594 -27.86424 -25.13006 -24.48858 -23.83800 -23.45577 -21.57759 -20.64101 -19.96965 -19.45470 -18.17234 -17.19026 -16.50122 -16.16974 -15.74259 -15.67582 -15.31211 -15.05566 -14.92549 -14.67398 -14.57382 -14.42593 -14.23348 -14.06304 -13.71478 -13.59992 -13.54936 -13.44739 -13.38667 -13.18882 -13.14230 -12.80156 -12.75208 -12.59482 -12.47075 -12.39295 -12.26205 -11.95381 -11.84511 -11.55713 -11.49691 -11.23627 -11.22408 -11.14383 -10.61780 -10.48891 -10.26419 -10.12901 -10.04710 -9.15776 -8.95362 -8.38977 -8.37234 -8.18122 -7.71301 -4.29725 -3.95673 -2.64319 -0.60995 -0.18962 1.76364 2.25786 2.51562 3.09128 3.34011 3.48971 3.70411 3.73104 3.74426 4.30283 4.45355 4.50740 4.58304 4.64719 4.69338 4.73479 4.75871 4.91599 4.99735 5.10808 5.14035 5.24641 5.32232 5.50403 5.56638 5.67144 5.72844 5.84329 6.00959 6.06039 6.30777 6.82871 7.12385 7.22080 7.48363 7.50654 7.96190 8.04045 8.56145 11.32327 Molecular weight = 365.12amu Principal moments of inertia in cm(-1) A = 0.021455 B = 0.002122 C = 0.002028 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1304.762080 B =13192.259325 C =13802.845589 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.520 6.520 2 C 0.559 3.441 3 C -0.106 4.106 4 C -0.043 4.043 5 C -0.112 4.112 6 C 0.379 3.621 7 F -0.006 7.006 8 F -0.177 7.177 9 F -0.120 7.120 10 F -0.228 7.228 11 F -0.235 7.235 12 C -0.112 4.112 13 C -0.017 4.017 14 N -0.597 5.597 15 C 0.097 3.903 16 C 0.040 3.960 17 N -0.530 5.530 18 C 0.177 3.823 19 C 0.058 3.942 20 N -0.390 5.390 21 N -0.197 5.197 22 N -0.198 5.198 23 N -0.375 5.375 24 C 0.044 3.956 25 C 0.119 3.881 26 H 0.184 0.816 27 H 0.184 0.816 28 H 0.185 0.815 29 H 0.183 0.817 30 H 0.089 0.911 31 H 0.089 0.911 32 H 0.092 0.908 33 H 0.038 0.962 34 H 0.082 0.918 35 H 0.041 0.959 36 H 0.106 0.894 37 H 0.036 0.964 38 H 0.098 0.902 39 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.251 24.044 -1.825 24.145 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 -0.396 6.396 2 C 0.345 3.655 3 C -0.109 4.109 4 C -0.061 4.061 5 C -0.130 4.130 6 C 0.371 3.629 7 F -0.005 7.005 8 F -0.175 7.175 9 F -0.120 7.120 10 F -0.224 7.224 11 F -0.232 7.232 12 C -0.129 4.129 13 C -0.035 4.035 14 N -0.329 5.329 15 C -0.026 4.026 16 C -0.089 4.089 17 N -0.255 5.255 18 C 0.047 3.953 19 C -0.224 4.224 20 N -0.255 5.255 21 N -0.188 5.188 22 N -0.190 5.190 23 N -0.240 5.240 24 C -0.085 4.085 25 C -0.003 4.003 26 H 0.201 0.799 27 H 0.202 0.798 28 H 0.202 0.798 29 H 0.200 0.800 30 H 0.108 0.892 31 H 0.107 0.893 32 H 0.111 0.889 33 H 0.056 0.944 34 H 0.100 0.900 35 H 0.059 0.941 36 H 0.124 0.876 37 H 0.055 0.945 38 H 0.117 0.883 39 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 0.395 22.833 -2.612 22.985 hybrid contribution 0.878 2.216 1.058 2.608 sum 1.274 25.049 -1.554 25.130 Atomic orbital electron populations 1.90871 1.12605 1.86594 1.49574 1.17802 0.87015 0.82754 0.77954 1.20618 0.95699 0.96259 0.98329 1.21798 0.92131 0.94157 0.98001 1.21742 1.04377 0.86934 0.99910 1.26937 0.83929 0.50492 1.01499 1.99967 1.21784 1.80216 1.98571 1.99917 1.35933 1.82501 1.99184 1.99956 1.97266 1.99257 1.15484 1.99926 1.70105 1.86189 1.66227 1.99926 1.83514 1.95122 1.44614 1.21738 0.90821 1.00187 1.00204 1.21440 0.98658 0.86460 0.96959 1.48200 1.08160 1.06067 1.70517 1.22355 0.79252 1.00064 1.00895 1.22441 1.00685 0.89726 0.96056 1.61857 1.06560 1.05226 1.51906 1.19725 0.99020 0.85133 0.91450 1.24911 0.94078 0.98893 1.04564 1.74594 1.21319 1.04360 1.25273 1.77949 1.18185 1.11518 1.11172 1.77980 1.01118 1.18561 1.21320 1.74617 1.29729 1.00572 1.19092 1.22404 0.88303 1.01325 0.96472 1.21857 0.97671 0.80686 1.00067 0.79906 0.79848 0.79799 0.80001 0.89246 0.89277 0.88942 0.94386 0.89996 0.94119 0.87599 0.94537 0.88336 0.90016 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 207. 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 -0.52 -6.44 16.35 5.32 0.09 -6.35 16 2 C 0.56 4.92 7.35 -12.33 -0.09 4.83 16 3 C -0.11 -0.55 5.16 -104.97 -0.54 -1.09 16 4 C -0.04 -0.14 7.41 -39.19 -0.29 -0.43 16 5 C -0.11 -0.47 8.60 -39.64 -0.34 -0.81 16 6 C 0.38 2.57 4.83 -39.49 -0.19 2.38 16 7 F -0.01 -0.08 16.66 2.25 0.04 -0.04 16 8 F -0.18 -2.28 15.29 2.25 0.03 -2.25 16 9 F -0.12 -1.42 15.30 2.25 0.03 -1.39 16 10 F -0.23 -2.91 15.30 2.25 0.03 -2.88 16 11 F -0.23 -3.04 15.30 2.25 0.03 -3.00 16 12 C -0.11 -0.53 8.60 -39.64 -0.34 -0.87 16 13 C -0.02 -0.07 9.63 -39.19 -0.38 -0.44 16 14 N -0.60 -5.51 3.02 -173.85 -0.52 -6.03 16 15 C 0.10 0.67 4.98 -3.61 -0.02 0.66 16 16 C 0.04 0.40 5.62 -3.71 -0.02 0.38 16 17 N -0.53 -8.09 4.62 -236.06 -1.09 -9.18 16 18 C 0.18 3.28 5.59 -4.98 -0.03 3.26 16 19 C 0.06 1.47 6.98 -156.72 -1.09 0.38 16 20 N -0.39 -10.89 11.51 32.44 0.37 -10.52 16 21 N -0.20 -5.95 13.47 60.35 0.81 -5.14 16 22 N -0.20 -6.03 13.47 60.35 0.81 -5.22 16 23 N -0.38 -10.71 12.43 32.44 0.40 -10.31 16 24 C 0.04 0.67 5.45 -3.94 -0.02 0.65 16 25 C 0.12 1.45 6.58 -3.84 -0.03 1.43 16 26 H 0.18 0.22 6.41 -52.49 -0.34 -0.12 16 27 H 0.18 0.58 7.38 -52.49 -0.39 0.19 16 28 H 0.18 0.73 7.38 -52.49 -0.39 0.35 16 29 H 0.18 0.50 8.05 -52.49 -0.42 0.07 16 30 H 0.09 0.56 8.03 -51.93 -0.42 0.14 16 31 H 0.09 0.33 4.87 -51.92 -0.25 0.08 16 32 H 0.09 0.79 7.99 -51.92 -0.41 0.38 16 33 H 0.04 0.37 8.14 -51.93 -0.42 -0.05 16 34 H 0.08 1.40 7.97 -51.93 -0.41 0.98 16 35 H 0.04 0.72 8.12 -51.93 -0.42 0.30 16 36 H 0.11 2.09 6.37 -51.93 -0.33 1.76 16 37 H 0.04 0.55 8.14 -51.93 -0.42 0.13 16 38 H 0.10 1.23 7.05 -51.93 -0.37 0.87 16 39 H 0.08 1.03 8.14 -51.93 -0.42 0.61 16 LS Contribution 343.55 15.07 5.18 5.18 Total: -1.00 -38.54 343.55 -2.57 -41.11 By element: Atomic # 1 Polarization: 11.11 SS G_CDS: -5.42 Total: 5.70 kcal Atomic # 6 Polarization: 13.71 SS G_CDS: -3.38 Total: 10.33 kcal Atomic # 7 Polarization: -47.18 SS G_CDS: 0.79 Total: -46.40 kcal Atomic # 8 Polarization: -6.44 SS G_CDS: 0.09 Total: -6.35 kcal Atomic # 9 Polarization: -9.73 SS G_CDS: 0.18 Total: -9.56 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -38.54 -2.57 -41.11 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. REAL300019948322.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 494.561 kcal (2) G-P(sol) polarization free energy of solvation -38.539 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 456.022 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.573 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.112 kcal (6) G-S(sol) free energy of system = (1) + (5) 453.449 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.50 seconds