Wall clock time and date at job start Fri Jan 17 2020 00:53:26 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 C 2 2 N 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.34521 * 125.78949 * 90.28430 * 4 3 2 6 6 C 1.41387 * 106.83758 * 180.02562 * 5 4 3 7 7 C 1.34509 * 106.84131 * 359.97438 * 6 5 4 8 8 C 1.50700 * 125.78634 * 180.02562 * 7 6 5 9 9 C 1.52997 * 109.46948 * 90.00285 * 8 7 6 10 10 C 1.50700 * 109.47457 * 179.97438 * 9 8 7 11 11 O 1.21932 * 119.99858 * 0.02562 * 10 9 8 12 12 O 1.21916 * 120.00368 * 179.97438 * 10 9 8 13 13 O 1.34295 * 108.42200 * 359.74104 * 7 6 5 14 14 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 15 15 C 1.50695 * 109.46944 * 66.04457 * 14 2 1 16 16 C 1.38211 * 120.00463 * 270.27282 * 15 14 2 17 17 C 1.38253 * 120.00479 * 180.02562 * 16 15 14 18 18 C 1.38222 * 119.99520 * 359.97295 * 17 16 15 19 19 C 1.38250 * 120.00414 * 359.97438 * 18 17 16 20 Xx 1.80997 * 120.00205 * 179.97438 * 19 18 17 21 20 F 7.25783 * 112.90567 * 192.94748 * 2 1 3 22 21 F 1.61001 * 89.99860 * 314.99951 * 20 19 18 23 22 F 1.61002 * 90.00359 * 135.00229 * 20 19 18 24 23 F 1.60994 * 90.00195 * 44.99978 * 20 19 18 25 24 F 1.61004 * 89.99985 * 225.00284 * 20 19 18 26 25 C 1.38213 * 119.99638 * 359.81510 * 19 18 17 27 26 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 28 27 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 29 28 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 30 29 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 31 30 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 32 31 H 1.08000 * 126.57893 * 359.96189 * 5 4 3 33 32 H 1.08006 * 126.57263 * 179.97438 * 6 5 4 34 33 H 1.08997 * 109.47358 * 210.00035 * 8 7 6 35 34 H 1.08999 * 109.47299 * 330.00479 * 8 7 6 36 35 H 1.09007 * 109.47351 * 299.99737 * 9 8 7 37 36 H 1.08996 * 109.47669 * 59.99842 * 9 8 7 38 37 H 1.09002 * 109.46783 * 186.04686 * 14 2 1 39 38 H 1.09005 * 109.46676 * 306.04728 * 14 2 1 40 39 H 1.08005 * 119.99440 * 359.97438 * 16 15 14 41 40 H 1.07997 * 120.00444 * 179.97438 * 17 16 15 42 41 H 1.08001 * 119.99552 * 179.97438 * 18 17 16 43 42 H 1.08010 * 119.99989 * 179.97438 * 26 19 18 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 0.5213 2.7617 -1.5315 6 6 0.5936 3.2085 -2.8710 7 6 1.7492 2.7408 -3.3760 8 6 2.2540 2.9672 -4.7778 9 6 3.1003 4.2412 -4.8155 10 6 3.6056 4.4673 -6.2172 11 8 3.3153 3.6824 -7.1039 12 8 4.3039 5.4355 -6.4647 13 8 2.3798 2.0432 -2.4172 14 6 1.9955 -0.7660 1.1376 15 6 1.6370 -2.2204 0.9729 16 6 0.4487 -2.7021 1.4889 17 6 0.1200 -4.0365 1.3382 18 6 0.9795 -4.8888 0.6709 19 6 2.1676 -4.4068 0.1537 20 9 4.2939 -6.5156 -1.4979 21 9 3.0969 -6.6258 0.4369 22 9 3.4900 -4.4203 -1.8760 23 9 2.0482 -6.1476 -1.5266 24 9 4.5387 -4.8986 0.0876 25 6 2.4941 -3.0719 0.3006 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 -0.3633 0.5138 0.8900 29 1 1.5611 1.9274 0.8310 30 1 3.0797 1.3444 0.1083 31 1 -0.2769 2.9558 -0.8304 32 1 -0.1387 3.8100 -3.3891 33 1 2.8627 2.1174 -5.0864 34 1 1.4074 3.0731 -5.4561 35 1 2.4915 5.0911 -4.5069 36 1 3.9469 4.1353 -4.1372 37 1 3.0798 -0.6611 1.1756 38 1 1.5611 -0.3872 2.0628 39 1 -0.2226 -2.0361 2.0107 40 1 -0.8083 -4.4129 1.7419 41 1 0.7230 -5.9313 0.5535 42 1 3.4225 -2.6954 -0.1031 RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300018534628.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:53:26 Heat of formation + Delta-G solvation = 291.971433 kcal Electronic energy + Delta-G solvation = -34750.981745 eV Core-core repulsion = 28900.973820 eV Total energy + Delta-G solvation = -5850.007925 eV No. of doubly occupied orbitals = 70 Molecular weight (most abundant/longest-lived isotopes) = 366.127 amu Computer time = 22.32 seconds Orbital eigenvalues (eV) -43.49074 -43.45006 -42.82554 -42.70843 -42.43993 -42.36630 -40.91551 -38.00366 -37.09503 -33.53270 -33.23040 -32.36044 -32.10064 -31.86962 -29.57410 -28.13075 -26.51812 -24.12685 -23.45998 -22.43200 -21.62952 -21.40436 -19.82644 -17.86583 -17.58452 -16.89807 -16.67900 -16.58413 -15.69142 -15.63598 -15.21914 -15.00400 -14.41619 -14.36611 -14.25182 -14.18312 -14.12328 -13.88546 -13.71220 -13.46218 -13.38004 -13.27926 -13.17852 -13.15027 -13.10727 -12.96611 -12.74257 -12.61579 -12.56137 -12.42273 -12.28788 -12.23804 -12.12073 -12.06620 -11.97760 -11.83938 -11.40651 -11.29500 -11.06718 -10.98246 -10.30976 -10.23544 -10.04946 -10.00881 -9.64178 -9.00998 -8.08689 -7.59759 -7.48394 -6.99719 -4.15223 -3.79257 -2.47201 -0.24194 -0.10391 1.84575 2.25853 2.80716 3.07801 3.22051 3.38990 3.53083 3.75431 3.85241 3.88425 4.18483 4.47006 4.60104 4.64727 4.74340 4.79544 4.91927 4.96980 4.98673 5.05991 5.12529 5.18804 5.20150 5.32123 5.34888 5.50682 5.54146 5.96869 6.01282 6.15928 6.19398 6.23577 6.32207 6.39501 6.55477 6.78267 6.95394 7.02647 7.04573 7.51918 10.59464 10.96945 Molecular weight = 366.13amu Principal moments of inertia in cm(-1) A = 0.010186 B = 0.002314 C = 0.002000 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2748.236778 B =12096.590167 C =13997.368415 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.011 3.989 2 N -0.537 5.537 3 C 0.141 3.859 4 C -0.033 4.033 5 C -0.193 4.193 6 C -0.233 4.233 7 C 0.030 3.970 8 C -0.024 4.024 9 C -0.178 4.178 10 C 0.492 3.508 11 O -0.697 6.697 12 O -0.702 6.702 13 O -0.165 6.165 14 C 0.091 3.909 15 C -0.025 4.025 16 C -0.097 4.097 17 C -0.068 4.068 18 C -0.110 4.110 19 C 0.369 3.631 20 F -0.010 7.010 21 F -0.254 7.254 22 F -0.197 7.197 23 F -0.126 7.126 24 F -0.188 7.188 25 C -0.092 4.092 26 H 0.083 0.917 27 H 0.070 0.930 28 H 0.032 0.968 29 H 0.069 0.931 30 H 0.095 0.905 31 H 0.140 0.860 32 H 0.145 0.855 33 H 0.081 0.919 34 H 0.095 0.905 35 H 0.061 0.939 36 H 0.060 0.940 37 H 0.102 0.898 38 H 0.068 0.932 39 H 0.161 0.839 40 H 0.175 0.825 41 H 0.176 0.824 42 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.774 -18.210 30.246 38.271 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 -0.137 4.137 2 N -0.261 5.261 3 C 0.015 3.985 4 C -0.084 4.084 5 C -0.213 4.213 6 C -0.252 4.252 7 C -0.021 4.021 8 C -0.061 4.061 9 C -0.218 4.218 10 C 0.328 3.672 11 O -0.613 6.613 12 O -0.619 6.619 13 O -0.061 6.061 14 C -0.036 4.036 15 C -0.026 4.026 16 C -0.116 4.116 17 C -0.085 4.085 18 C -0.128 4.128 19 C 0.361 3.639 20 F -0.010 7.010 21 F -0.251 7.251 22 F -0.194 7.194 23 F -0.125 7.125 24 F -0.186 7.186 25 C -0.110 4.110 26 H 0.101 0.899 27 H 0.089 0.911 28 H 0.051 0.949 29 H 0.087 0.913 30 H 0.113 0.887 31 H 0.158 0.842 32 H 0.163 0.837 33 H 0.100 0.900 34 H 0.113 0.887 35 H 0.080 0.920 36 H 0.079 0.921 37 H 0.120 0.880 38 H 0.086 0.914 39 H 0.178 0.822 40 H 0.192 0.808 41 H 0.193 0.807 42 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -14.184 -18.493 29.419 37.532 hybrid contribution 0.222 -0.446 0.408 0.644 sum -13.962 -18.940 29.827 37.991 Atomic orbital electron populations 1.22646 0.86445 1.02438 1.02147 1.61900 1.09002 1.13653 1.41525 1.20346 1.01565 0.86402 0.90180 1.21734 0.93284 1.04642 0.88703 1.21449 0.99064 1.03373 0.97400 1.21508 1.00100 1.08078 0.95480 1.23270 0.92459 0.94591 0.91789 1.20050 1.01239 1.00215 0.84575 1.22672 0.98934 0.95278 1.04932 1.18203 0.79675 0.83416 0.85932 1.90620 1.67941 1.53474 1.49277 1.90626 1.48014 1.37760 1.85505 1.84005 1.44476 1.58568 1.19050 1.21173 1.02502 0.86833 0.93127 1.19873 0.92349 0.95145 0.95244 1.21732 0.95922 0.96041 0.97867 1.21361 0.98681 0.91665 0.96793 1.21853 0.88907 1.05237 0.96775 1.26605 0.72836 0.72232 0.92183 1.99967 1.98875 1.52958 1.49200 1.99924 1.92291 1.90711 1.42134 1.99930 1.69027 1.56137 1.94312 1.99955 1.97572 1.57977 1.57009 1.99916 1.96146 1.60947 1.61612 1.21678 1.04083 0.87122 0.98082 0.89861 0.91141 0.94921 0.91281 0.88660 0.84222 0.83704 0.90041 0.88664 0.91998 0.92124 0.88015 0.91357 0.82174 0.80778 0.80662 0.80286 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 340. 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 0.01 0.06 8.91 60.07 0.54 0.59 16 2 N -0.54 -3.63 4.74 -245.82 -1.17 -4.80 16 3 C 0.14 1.14 5.50 -4.98 -0.03 1.12 16 4 C -0.03 -0.43 6.21 -35.63 -0.22 -0.66 16 5 C -0.19 -2.47 9.42 -39.70 -0.37 -2.84 16 6 C -0.23 -3.71 10.81 -39.70 -0.43 -4.13 16 7 C 0.03 0.56 6.57 -35.63 -0.23 0.33 16 8 C -0.02 -0.52 5.04 -27.88 -0.14 -0.66 16 9 C -0.18 -4.60 5.76 -27.88 -0.16 -4.77 16 10 C 0.49 16.55 8.05 36.01 0.29 16.84 16 11 O -0.70 -24.96 16.88 -20.24 -0.34 -25.30 16 12 O -0.70 -26.09 18.00 -20.22 -0.36 -26.46 16 13 O -0.17 -2.90 10.65 5.73 0.06 -2.84 16 14 C 0.09 0.31 5.12 -4.98 -0.03 0.28 16 15 C -0.03 -0.09 4.90 -104.63 -0.51 -0.60 16 16 C -0.10 -0.08 7.89 -39.59 -0.31 -0.39 16 17 C -0.07 -0.04 10.05 -39.58 -0.40 -0.44 16 18 C -0.11 -0.47 8.62 -39.58 -0.34 -0.81 16 19 C 0.37 2.97 4.82 -39.59 -0.19 2.78 16 20 F -0.01 -0.17 16.66 2.25 0.04 -0.13 16 21 F -0.25 -3.63 15.32 2.25 0.03 -3.60 16 22 F -0.20 -3.14 15.30 2.25 0.03 -3.10 16 23 F -0.13 -1.74 15.31 2.25 0.03 -1.71 16 24 F -0.19 -2.81 15.32 2.25 0.03 -2.77 16 25 C -0.09 -0.59 8.28 -39.58 -0.33 -0.92 16 26 H 0.08 0.66 6.33 -51.93 -0.33 0.33 16 27 H 0.07 0.28 5.87 -51.93 -0.30 -0.03 16 28 H 0.03 0.11 8.14 -51.93 -0.42 -0.31 16 29 H 0.07 0.39 8.12 -51.92 -0.42 -0.03 16 30 H 0.10 0.73 7.93 -51.93 -0.41 0.32 16 31 H 0.14 1.34 8.06 -52.49 -0.42 0.92 16 32 H 0.15 2.12 8.06 -52.48 -0.42 1.69 16 33 H 0.08 1.88 8.10 -51.93 -0.42 1.46 16 34 H 0.10 2.09 8.10 -51.93 -0.42 1.67 16 35 H 0.06 1.49 8.14 -51.93 -0.42 1.07 16 36 H 0.06 1.50 8.14 -51.93 -0.42 1.08 16 37 H 0.10 0.31 7.88 -51.93 -0.41 -0.10 16 38 H 0.07 0.07 8.07 -51.93 -0.42 -0.35 16 39 H 0.16 -0.30 7.96 -52.48 -0.42 -0.72 16 40 H 0.18 -0.49 8.06 -52.49 -0.42 -0.92 16 41 H 0.18 0.65 7.40 -52.49 -0.39 0.26 16 42 H 0.18 1.34 7.40 -52.48 -0.39 0.95 16 LS Contribution 375.88 15.07 5.66 5.66 Total: -1.00 -46.32 375.88 -5.71 -52.03 By element: Atomic # 1 Polarization: 14.17 SS G_CDS: -6.87 Total: 7.30 kcal Atomic # 6 Polarization: 8.59 SS G_CDS: -2.87 Total: 5.72 kcal Atomic # 7 Polarization: -3.63 SS G_CDS: -1.17 Total: -4.80 kcal Atomic # 8 Polarization: -53.96 SS G_CDS: -0.64 Total: -54.60 kcal Atomic # 9 Polarization: -11.49 SS G_CDS: 0.18 Total: -11.32 kcal Total LS contribution 5.66 Total: 5.66 kcal Total: -46.32 -5.71 -52.03 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. REAL300018534628.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 343.999 kcal (2) G-P(sol) polarization free energy of solvation -46.320 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 297.679 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.708 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.028 kcal (6) G-S(sol) free energy of system = (1) + (5) 291.971 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 22.33 seconds