Wall clock time and date at job start Mon Jan 13 2020 17:59:17 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 C 1.53004 * 1 3 3 C 1.52998 * 109.47060 * 2 1 4 4 C 1.53003 * 109.46409 * 119.99742 * 2 1 3 5 5 C 1.52996 * 109.47313 * 65.50373 * 4 2 1 6 6 C 1.52996 * 109.47149 * 41.47267 * 5 4 2 7 7 C 1.53000 * 109.47152 * 161.47052 * 5 4 2 8 8 C 1.50699 * 109.47238 * 59.99542 * 7 5 4 9 9 O 1.21926 * 119.99970 * 0.02562 * 8 7 5 10 10 O 1.21919 * 120.00314 * 179.97438 * 8 7 5 11 11 C 1.50700 * 109.47047 * 281.46823 * 5 4 2 12 12 O 1.21277 * 120.00040 * 348.14483 * 11 5 4 13 13 N 1.34779 * 119.99669 * 168.13589 * 11 5 4 14 14 C 1.39928 * 119.99690 * 184.35584 * 13 11 5 15 15 C 1.38852 * 120.06728 * 145.53069 * 14 13 11 16 16 C 1.38141 * 119.92642 * 179.97438 * 15 14 13 17 17 C 1.38258 * 120.07118 * 0.02624 * 16 15 14 18 18 C 1.38307 * 120.14272 * 359.97438 * 17 16 15 19 Xx 1.80997 * 119.96694 * 180.02562 * 18 17 16 20 19 F 8.75518 * 40.83535 * 103.44766 * 2 1 3 21 20 F 1.61003 * 89.99683 * 315.00451 * 19 18 17 22 21 F 1.60994 * 89.99934 * 135.00314 * 19 18 17 23 22 F 1.61000 * 89.99705 * 45.00165 * 19 18 17 24 23 F 1.60997 * 89.99912 * 225.00461 * 19 18 17 25 24 C 1.38100 * 120.06454 * 359.68465 * 18 17 16 26 25 H 1.08996 * 109.47653 * 170.43731 * 1 2 3 27 26 H 1.09000 * 109.47376 * 290.43787 * 1 2 3 28 27 H 1.09004 * 109.46954 * 50.43519 * 1 2 3 29 28 H 1.08996 * 109.47268 * 239.99311 * 2 1 3 30 29 H 1.08996 * 109.47643 * 59.99541 * 3 2 1 31 30 H 1.09002 * 109.46545 * 179.97438 * 3 2 1 32 31 H 1.09004 * 109.46776 * 299.99379 * 3 2 1 33 32 H 1.09004 * 109.46612 * 185.50069 * 4 2 1 34 33 H 1.08997 * 109.47121 * 305.49861 * 4 2 1 35 34 H 1.08997 * 109.47229 * 53.44059 * 6 5 4 36 35 H 1.08998 * 109.47525 * 173.44297 * 6 5 4 37 36 H 1.09006 * 109.47019 * 293.43974 * 6 5 4 38 37 H 1.09000 * 109.47395 * 179.97438 * 7 5 4 39 38 H 1.09004 * 109.47090 * 299.99774 * 7 5 4 40 39 H 0.97000 * 120.00351 * 4.36078 * 13 11 5 41 40 H 1.08000 * 120.03685 * 359.97438 * 15 14 13 42 41 H 1.07996 * 119.95886 * 179.97438 * 16 15 14 43 42 H 1.07994 * 119.92845 * 179.97438 * 17 16 15 44 43 H 1.08007 * 120.02822 * 179.97438 * 25 18 17 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 6 2.0400 1.4425 0.0000 4 6 2.0399 -0.7212 1.2494 5 6 1.6459 -2.1981 1.1822 6 6 1.8538 -2.7171 -0.2420 7 6 2.5158 -3.0025 2.1502 8 6 2.3112 -2.4913 3.5529 9 8 1.5406 -1.5693 3.7594 10 8 2.9155 -3.0002 4.4815 11 6 0.1963 -2.3492 1.5654 12 8 -0.3986 -1.4187 2.0664 13 7 -0.4390 -3.5184 1.3511 14 6 -1.8071 -3.6311 1.6219 15 6 -2.6092 -4.4397 0.8276 16 6 -3.9595 -4.5492 1.0979 17 6 -4.5125 -3.8544 2.1576 18 6 -3.7162 -3.0481 2.9506 19 9 -5.0941 -1.3314 5.5679 20 9 -5.6752 -1.6955 3.3988 21 9 -3.2149 -2.5869 5.2752 22 9 -5.2566 -3.4613 4.7739 23 9 -3.6335 -0.8211 3.9001 24 6 -2.3644 -2.9399 2.6899 25 1 -0.3634 -1.0133 -0.1707 26 1 -0.3634 0.3588 0.9630 27 1 -0.3633 0.6546 -0.7923 28 1 1.8934 -0.5139 -0.8899 29 1 1.6767 1.9564 0.8899 30 1 3.1300 1.4424 0.0005 31 1 1.6767 1.9562 -0.8901 32 1 3.1254 -0.6367 1.3000 33 1 1.5983 -0.2674 2.1365 34 1 2.8734 -2.5021 -0.5618 35 1 1.6853 -3.7937 -0.2646 36 1 1.1508 -2.2251 -0.9142 37 1 2.2349 -4.0546 2.1027 38 1 3.5644 -2.8932 1.8730 39 1 0.0523 -4.2818 1.0092 40 1 -2.1779 -4.9824 -0.0006 41 1 -4.5839 -5.1776 0.4802 42 1 -5.5684 -3.9414 2.3666 43 1 -1.7432 -2.3098 3.3093 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 REAL300000674701.mol2 44 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 17:59:17 Heat of formation + Delta-G solvation = 230.525022 kcal Electronic energy + Delta-G solvation = -37220.464391 eV Core-core repulsion = 31468.706612 eV Total energy + Delta-G solvation = -5751.757779 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 356.142 amu Computer time = 24.48 seconds Orbital eigenvalues (eV) -42.75201 -42.61206 -42.43196 -42.31484 -42.01721 -41.25635 -39.66130 -37.24064 -36.28339 -34.98760 -33.29635 -32.18082 -31.63045 -30.14858 -27.52420 -26.58278 -26.17353 -24.34675 -23.18882 -22.02104 -20.29229 -18.89801 -18.07345 -17.76313 -16.90809 -16.44188 -15.97283 -15.31625 -14.98953 -14.56817 -14.34783 -14.09482 -13.90941 -13.88544 -13.42366 -13.39078 -13.15023 -13.07852 -13.01406 -12.75089 -12.72437 -12.68662 -12.58720 -12.49765 -12.47478 -12.32374 -12.25161 -12.15843 -12.14709 -12.07068 -11.86833 -11.70729 -11.33040 -11.27240 -11.10754 -10.83008 -10.73602 -10.67899 -10.38473 -10.27979 -9.97055 -9.91872 -9.78570 -9.66289 -9.20684 -8.74383 -7.58110 -7.47689 -7.07484 -3.59550 -3.09426 -2.11327 0.19016 0.39077 2.58914 2.76676 3.09434 3.78069 3.97824 4.19479 4.28754 4.52106 4.79260 5.00345 5.11132 5.17624 5.30460 5.32075 5.38490 5.39155 5.40276 5.42533 5.51594 5.66729 5.77603 5.92165 5.93292 5.96225 6.07161 6.12480 6.12992 6.22499 6.29882 6.43932 6.49217 6.56983 6.63758 6.70094 6.79311 6.85683 7.25609 7.36312 8.37464 10.54876 10.88046 Molecular weight = 356.14amu Principal moments of inertia in cm(-1) A = 0.011514 B = 0.004112 C = 0.003996 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2431.136600 B = 6807.618454 C = 7005.034210 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.101 4.101 3 C -0.143 4.143 4 C -0.099 4.099 5 C -0.044 4.044 6 C -0.150 4.150 7 C -0.180 4.180 8 C 0.481 3.519 9 O -0.667 6.667 10 O -0.703 6.703 11 C 0.535 3.465 12 O -0.464 6.464 13 N -0.677 5.677 14 C 0.227 3.773 15 C -0.140 4.140 16 C -0.045 4.045 17 C -0.135 4.135 18 C 0.392 3.608 19 F -0.155 7.155 20 F -0.195 7.195 21 F -0.137 7.137 22 F -0.189 7.189 23 F -0.129 7.129 24 C -0.135 4.135 25 H 0.040 0.960 26 H 0.077 0.923 27 H 0.037 0.963 28 H 0.063 0.937 29 H 0.056 0.944 30 H 0.050 0.950 31 H 0.046 0.954 32 H 0.057 0.943 33 H 0.116 0.884 34 H 0.068 0.932 35 H 0.051 0.949 36 H 0.062 0.938 37 H 0.058 0.942 38 H 0.073 0.927 39 H 0.419 0.581 40 H 0.165 0.835 41 H 0.179 0.821 42 H 0.176 0.824 43 H 0.203 0.797 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.770 -7.837 -18.866 21.857 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 -0.200 4.200 2 C -0.119 4.119 3 C -0.201 4.201 4 C -0.136 4.136 5 C -0.047 4.047 6 C -0.207 4.207 7 C -0.220 4.220 8 C 0.315 3.685 9 O -0.582 6.582 10 O -0.620 6.620 11 C 0.324 3.676 12 O -0.332 6.332 13 N -0.323 5.323 14 C 0.128 3.872 15 C -0.160 4.160 16 C -0.063 4.063 17 C -0.154 4.154 18 C 0.384 3.616 19 F -0.155 7.155 20 F -0.193 7.193 21 F -0.135 7.135 22 F -0.187 7.187 23 F -0.127 7.127 24 C -0.155 4.155 25 H 0.059 0.941 26 H 0.095 0.905 27 H 0.056 0.944 28 H 0.081 0.919 29 H 0.075 0.925 30 H 0.069 0.931 31 H 0.066 0.934 32 H 0.076 0.924 33 H 0.134 0.866 34 H 0.087 0.913 35 H 0.070 0.930 36 H 0.081 0.919 37 H 0.076 0.924 38 H 0.091 0.909 39 H 0.257 0.743 40 H 0.182 0.818 41 H 0.196 0.804 42 H 0.193 0.807 43 H 0.219 0.781 Dipole moment (debyes) X Y Z Total from point charges -8.103 -6.936 -18.160 21.060 hybrid contribution -0.058 0.072 0.704 0.710 sum -8.161 -6.864 -17.455 20.455 Atomic orbital electron populations 1.22110 0.95367 1.00139 1.02383 1.21295 0.96032 0.96042 0.98554 1.21789 1.00487 0.96439 1.01340 1.21780 1.00327 0.91663 0.99847 1.20459 0.89822 0.99438 0.95024 1.22114 1.02961 0.99997 0.95618 1.22953 0.98917 0.98452 1.01719 1.18271 0.81513 0.82796 0.85888 1.90711 1.45060 1.35787 1.86660 1.90659 1.58199 1.67242 1.45891 1.20908 0.89453 0.80427 0.76828 1.90679 1.66358 1.38866 1.37304 1.44060 1.05711 1.16176 1.66387 1.17248 0.86113 0.95101 0.88700 1.21508 0.93393 1.01059 1.00077 1.21024 0.94623 0.96861 0.93765 1.21661 1.04334 0.96870 0.92559 1.26318 0.85398 0.86571 0.63272 1.99998 1.22798 1.93025 1.99690 1.99917 1.41672 1.94753 1.82941 1.99926 1.18940 1.99768 1.94870 1.99918 1.54449 1.68123 1.96190 1.99928 1.33205 1.82337 1.97240 1.21944 0.91770 1.03714 0.98051 0.94051 0.90450 0.94415 0.91897 0.92498 0.93099 0.93442 0.92390 0.86614 0.91315 0.93004 0.91888 0.92382 0.90865 0.74255 0.81767 0.80402 0.80672 0.78069 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 387. 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 -2.19 7.38 37.16 0.27 -1.91 16 2 C -0.10 -1.50 2.40 -90.62 -0.22 -1.72 16 3 C -0.14 -1.98 9.18 37.16 0.34 -1.64 16 4 C -0.10 -1.86 3.34 -26.73 -0.09 -1.95 16 5 C -0.04 -0.77 0.42 -155.66 -0.07 -0.83 16 6 C -0.15 -1.75 6.88 37.16 0.26 -1.50 16 7 C -0.18 -3.85 4.76 -27.88 -0.13 -3.98 16 8 C 0.48 14.49 7.49 36.00 0.27 14.76 16 9 O -0.67 -21.47 12.73 -26.82 -0.34 -21.82 16 10 O -0.70 -24.47 18.00 -20.22 -0.36 -24.84 16 11 C 0.53 9.49 3.20 -10.98 -0.04 9.46 16 12 O -0.46 -9.91 8.62 -14.98 -0.13 -10.04 16 13 N -0.68 -8.64 5.14 -9.87 -0.05 -8.69 16 14 C 0.23 2.61 6.30 -83.70 -0.53 2.09 16 15 C -0.14 -0.83 9.97 -39.39 -0.39 -1.23 16 16 C -0.04 -0.22 10.04 -39.61 -0.40 -0.62 16 17 C -0.14 -1.25 8.62 -39.55 -0.34 -1.59 16 18 C 0.39 5.79 4.82 -39.61 -0.19 5.60 16 19 F -0.16 -3.77 16.66 2.25 0.04 -3.73 16 20 F -0.19 -3.83 15.30 2.25 0.03 -3.80 16 21 F -0.14 -3.17 15.30 2.25 0.03 -3.14 16 22 F -0.19 -3.72 15.31 2.25 0.03 -3.68 16 23 F -0.13 -2.95 15.31 2.25 0.03 -2.92 16 24 C -0.13 -2.12 7.28 -39.39 -0.29 -2.40 16 25 H 0.04 0.60 5.10 -51.93 -0.26 0.33 16 26 H 0.08 1.44 6.56 -51.93 -0.34 1.10 16 27 H 0.04 0.50 8.12 -51.93 -0.42 0.08 16 28 H 0.06 0.80 6.10 -51.93 -0.32 0.49 16 29 H 0.06 0.86 8.14 -51.93 -0.42 0.44 16 30 H 0.05 0.66 8.14 -51.93 -0.42 0.23 16 31 H 0.05 0.56 8.14 -51.93 -0.42 0.14 16 32 H 0.06 1.08 8.00 -51.93 -0.42 0.67 16 33 H 0.12 2.77 5.35 -51.93 -0.28 2.50 16 34 H 0.07 0.76 8.11 -51.93 -0.42 0.34 16 35 H 0.05 0.47 7.32 -51.93 -0.38 0.09 16 36 H 0.06 0.67 5.67 -51.93 -0.29 0.37 16 37 H 0.06 1.10 8.14 -51.93 -0.42 0.67 16 38 H 0.07 1.48 8.13 -51.93 -0.42 1.06 16 39 H 0.42 3.85 7.83 -40.82 -0.32 3.53 16 40 H 0.16 0.34 8.06 -52.49 -0.42 -0.08 16 41 H 0.18 0.06 8.06 -52.49 -0.42 -0.36 16 42 H 0.18 1.41 7.39 -52.49 -0.39 1.02 16 43 H 0.20 4.22 5.53 -52.48 -0.29 3.93 16 LS Contribution 352.35 15.07 5.31 5.31 Total: -1.00 -44.23 352.35 -4.03 -48.26 By element: Atomic # 1 Polarization: 23.62 SS G_CDS: -7.09 Total: 16.53 kcal Atomic # 6 Polarization: 14.09 SS G_CDS: -1.54 Total: 12.55 kcal Atomic # 7 Polarization: -8.64 SS G_CDS: -0.05 Total: -8.69 kcal Atomic # 8 Polarization: -55.86 SS G_CDS: -0.83 Total: -56.69 kcal Atomic # 9 Polarization: -17.44 SS G_CDS: 0.18 Total: -17.27 kcal Total LS contribution 5.31 Total: 5.31 kcal Total: -44.23 -4.03 -48.26 kcal The number of atoms in the molecule is 43 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. REAL300000674701.mol2 44 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 278.780 kcal (2) G-P(sol) polarization free energy of solvation -44.229 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 234.551 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.026 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.255 kcal (6) G-S(sol) free energy of system = (1) + (5) 230.525 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.48 seconds