Wall clock time and date at job start Tue Jan 14 2020 12:42:10 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 1.21929 * 1 3 3 O 1.21921 * 119.99976 * 2 1 4 4 C 1.50696 * 119.99526 * 179.72069 * 2 1 3 5 5 C 1.52998 * 109.47256 * 30.00663 * 4 2 1 6 6 C 1.53001 * 109.47445 * 179.97438 * 5 4 2 7 7 C 1.52998 * 109.47026 * 299.99891 * 6 5 4 8 8 C 1.53005 * 109.47396 * 59.99436 * 7 6 5 9 9 N 1.46502 * 109.47206 * 180.02562 * 8 7 6 10 10 C 1.34773 * 120.00332 * 275.00311 * 9 8 7 11 11 O 1.21594 * 119.99662 * 0.02562 * 10 9 8 12 12 N 1.34774 * 120.00433 * 180.02562 * 10 9 8 13 13 C 1.39941 * 120.00015 * 175.37236 * 12 10 9 14 14 C 1.38870 * 120.06698 * 215.35197 * 13 12 10 15 15 C 1.38117 * 119.92895 * 179.97438 * 14 13 12 16 16 C 1.38282 * 120.06717 * 0.02562 * 15 14 13 17 Xx 1.80996 * 119.92532 * 179.97438 * 16 15 14 18 17 F 9.67581 * 155.43642 * 79.53264 * 9 1 2 19 18 F 1.60996 * 89.99958 * 135.00469 * 17 16 15 20 19 F 1.61001 * 90.00151 * 315.00007 * 17 16 15 21 20 F 1.61005 * 89.99848 * 225.00291 * 17 16 15 22 21 F 1.60992 * 90.00261 * 45.00123 * 17 16 15 23 22 C 1.38278 * 120.14438 * 359.97438 * 16 15 14 24 23 C 1.38117 * 120.06824 * 359.78642 * 23 16 15 25 24 C 1.52998 * 109.47050 * 300.00545 * 8 7 6 26 25 H 1.09000 * 109.47674 * 269.99645 * 4 2 1 27 26 H 1.09002 * 109.46811 * 299.98857 * 5 4 2 28 27 H 1.08996 * 109.47774 * 59.99668 * 5 4 2 29 28 H 1.09010 * 109.47198 * 59.99053 * 6 5 4 30 29 H 1.08992 * 109.47305 * 179.97438 * 6 5 4 31 30 H 1.08997 * 109.47302 * 179.97438 * 7 6 5 32 31 H 1.08999 * 109.46875 * 299.99801 * 7 6 5 33 32 H 1.08999 * 109.46810 * 60.00326 * 8 7 6 34 33 H 0.96996 * 119.99773 * 95.00062 * 9 8 7 35 34 H 0.96999 * 119.99296 * 355.37100 * 12 10 9 36 35 H 1.08001 * 120.03271 * 359.96568 * 14 13 12 37 36 H 1.07996 * 119.96363 * 179.97438 * 15 14 13 38 37 H 1.07994 * 119.96863 * 180.02562 * 23 16 15 39 38 H 1.07998 * 120.03792 * 180.02562 * 24 23 16 40 39 H 1.08999 * 109.47134 * 299.99582 * 25 8 7 41 40 H 1.09003 * 109.47133 * 179.97438 * 25 8 7 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 1.1458 -2.3748 -0.7098 6 6 1.9109 -3.6997 -0.7039 7 6 3.2476 -3.5199 -1.4263 8 6 4.0746 -2.4501 -0.7103 9 7 5.3542 -2.2776 -1.4024 10 6 6.3913 -3.0884 -1.1136 11 8 6.2647 -3.9636 -0.2790 12 7 7.5686 -2.9294 -1.7500 13 6 8.6731 -3.7062 -1.3825 14 6 9.9499 -3.1613 -1.4187 15 6 11.0380 -3.9304 -1.0549 16 6 10.8569 -5.2419 -0.6556 17 9 13.5533 -7.1435 0.2465 18 9 11.4796 -6.7841 1.1055 19 9 13.0913 -5.7091 -1.4665 20 9 11.7127 -7.4731 -1.0520 21 9 12.8582 -5.0200 0.6910 22 6 9.5868 -5.7874 -0.6186 23 6 8.4942 -5.0220 -0.9763 24 6 3.3093 -1.1253 -0.7161 25 1 2.1544 -1.6148 1.0355 26 1 0.1934 -2.5027 -0.1953 27 1 0.9642 -2.0652 -1.7390 28 1 2.0930 -4.0096 0.3252 29 1 1.3217 -4.4619 -1.2137 30 1 3.7929 -4.4637 -1.4218 31 1 3.0656 -3.2100 -2.4554 32 1 4.2566 -2.7601 0.3188 33 1 5.4550 -1.5797 -2.0684 34 1 7.6503 -2.2764 -2.4626 35 1 10.0920 -2.1372 -1.7310 36 1 12.0312 -3.5074 -1.0832 37 1 9.4486 -6.8118 -0.3059 38 1 7.5024 -5.4484 -0.9468 39 1 3.1273 -0.8154 -1.7452 40 1 3.8982 -0.3633 -0.2056 RHF calculation, no. of doubly occupied orbitals= 68 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 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 REAL300013477307.mol2 41 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 12:42:10 Heat of formation + Delta-G solvation = 197.739382 kcal Electronic energy + Delta-G solvation = -33531.345719 eV Core-core repulsion = 27740.051816 eV Total energy + Delta-G solvation = -5791.293904 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 355.122 amu Computer time = 36.23 seconds Orbital eigenvalues (eV) -44.95569 -44.77530 -43.59338 -43.35499 -42.76709 -42.24437 -40.83009 -40.05698 -38.36847 -36.17450 -35.33640 -34.87379 -32.91340 -31.69481 -31.33609 -29.59493 -24.91176 -24.58411 -24.11164 -23.02123 -22.11003 -21.18876 -20.07541 -19.49320 -19.16215 -17.28603 -17.13639 -16.61741 -16.58243 -16.15044 -16.01273 -15.80262 -15.71022 -15.43071 -15.32513 -15.22823 -15.16801 -15.08893 -14.94508 -14.86247 -14.66550 -14.46468 -14.05292 -13.90934 -13.69102 -13.49840 -13.40730 -13.36386 -13.21648 -13.15388 -13.00206 -12.74730 -12.54325 -12.29257 -12.15686 -12.03828 -11.66904 -11.54924 -11.38341 -11.35964 -11.28330 -11.10880 -10.76111 -10.34025 -10.25206 -10.22875 -9.70615 -9.40337 -5.48335 -4.52049 -3.00141 -0.76952 -0.41936 1.17749 1.63944 2.08812 2.72122 2.84173 3.04553 3.08545 3.33703 3.40310 3.69661 3.84723 3.99727 4.03606 4.15995 4.20145 4.38270 4.40473 4.44350 4.47973 4.49353 4.56115 4.63083 4.72737 4.76898 4.80008 5.04486 5.11761 5.18074 5.20615 5.24040 5.31266 5.40704 5.50475 5.55837 5.72098 6.77667 7.25668 8.06262 8.37368 Molecular weight = 355.12amu Principal moments of inertia in cm(-1) A = 0.025546 B = 0.001944 C = 0.001895 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1095.785975 B =14398.935071 C =14773.185214 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.741 6.741 2 C 0.468 3.532 3 O -0.737 6.737 4 C -0.139 4.139 5 C -0.091 4.091 6 C -0.107 4.107 7 C -0.117 4.117 8 C 0.175 3.825 9 N -0.713 5.713 10 C 0.706 3.294 11 O -0.596 6.596 12 N -0.656 5.656 13 C 0.221 3.779 14 C -0.076 4.076 15 C -0.066 4.066 16 C 0.300 3.700 17 F -0.182 7.182 18 F -0.062 7.062 19 F -0.353 7.353 20 F -0.256 7.256 21 F -0.051 7.051 22 C -0.079 4.079 23 C -0.072 4.072 24 C -0.086 4.086 25 H 0.072 0.928 26 H 0.043 0.957 27 H 0.047 0.953 28 H 0.065 0.935 29 H 0.084 0.916 30 H 0.079 0.921 31 H 0.073 0.927 32 H 0.080 0.920 33 H 0.416 0.584 34 H 0.441 0.559 35 H 0.227 0.773 36 H 0.195 0.805 37 H 0.182 0.818 38 H 0.189 0.811 39 H 0.061 0.939 40 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.765 -9.465 -7.961 22.474 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 -0.660 6.660 2 C 0.308 3.692 3 O -0.656 6.656 4 C -0.160 4.160 5 C -0.129 4.129 6 C -0.145 4.145 7 C -0.156 4.156 8 C 0.070 3.930 9 N -0.366 5.366 10 C 0.406 3.594 11 O -0.474 6.474 12 N -0.305 5.305 13 C 0.120 3.880 14 C -0.095 4.095 15 C -0.085 4.085 16 C 0.291 3.709 17 F -0.182 7.182 18 F -0.059 7.059 19 F -0.349 7.349 20 F -0.254 7.254 21 F -0.049 7.049 22 C -0.097 4.097 23 C -0.092 4.092 24 C -0.124 4.124 25 H 0.090 0.910 26 H 0.062 0.938 27 H 0.066 0.934 28 H 0.084 0.916 29 H 0.102 0.898 30 H 0.098 0.902 31 H 0.092 0.908 32 H 0.098 0.902 33 H 0.253 0.747 34 H 0.283 0.717 35 H 0.243 0.757 36 H 0.212 0.788 37 H 0.199 0.801 38 H 0.206 0.794 39 H 0.080 0.920 40 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges 18.325 -9.809 -7.230 22.006 hybrid contribution 0.863 -0.096 0.019 0.869 sum 19.188 -9.905 -7.211 22.766 Atomic orbital electron populations 1.90572 1.20450 1.91639 1.63303 1.19370 0.86117 0.88823 0.74851 1.90553 1.74299 1.37460 1.63307 1.21812 0.96737 0.97227 1.00220 1.21244 0.97885 0.94536 0.99260 1.21487 0.95845 0.95697 1.01437 1.21857 0.95195 0.98758 0.99787 1.20759 0.81029 0.94483 0.96710 1.45046 1.10474 1.36406 1.44713 1.15931 0.80314 0.82154 0.80997 1.90968 1.82733 1.36341 1.37392 1.42484 1.07048 1.41668 1.39342 1.18097 0.87673 0.89557 0.92639 1.21469 0.85524 1.01869 1.00678 1.21925 1.04620 0.86956 0.94970 1.27816 0.56165 0.76802 1.10155 1.99967 1.70527 1.93642 1.54040 1.99931 1.78254 1.38621 1.89111 1.99934 1.48531 1.99811 1.86655 1.99907 1.55760 1.78694 1.91007 1.99937 1.86438 1.19782 1.98736 1.21717 0.84521 1.04885 0.98611 1.21672 0.97391 0.91789 0.98394 1.21336 0.94315 0.96263 1.00535 0.91004 0.93773 0.93405 0.91636 0.89774 0.90201 0.90814 0.90235 0.74663 0.71727 0.75660 0.78840 0.80055 0.79436 0.91991 0.92431 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 635. 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 -0.74 -51.86 17.07 19.03 0.32 -51.54 16 2 C 0.47 29.27 7.55 71.23 0.54 29.81 16 3 O -0.74 -50.31 17.08 19.05 0.33 -49.99 16 4 C -0.14 -6.10 2.65 -11.54 -0.03 -6.13 16 5 C -0.09 -3.41 4.80 30.59 0.15 -3.26 16 6 C -0.11 -2.70 5.92 30.59 0.18 -2.52 16 7 C -0.12 -2.44 5.49 30.60 0.17 -2.27 16 8 C 0.18 4.00 2.45 44.99 0.11 4.11 16 9 N -0.71 -9.74 5.08 -457.81 -2.33 -12.07 16 10 C 0.71 8.65 8.37 179.06 1.50 10.15 16 11 O -0.60 -11.59 13.45 -4.01 -0.05 -11.65 16 12 N -0.66 -1.66 5.34 -317.18 -1.69 -3.36 16 13 C 0.22 0.73 6.30 38.15 0.24 0.97 16 14 C -0.08 0.09 9.97 22.39 0.22 0.31 16 15 C -0.07 -0.39 8.61 22.25 0.19 -0.20 16 16 C 0.30 4.30 4.82 22.29 0.11 4.41 16 17 F -0.18 -6.96 16.67 44.97 0.75 -6.21 16 18 F -0.06 -1.64 15.29 44.97 0.69 -0.95 16 19 F -0.35 -11.70 15.32 44.97 0.69 -11.01 16 20 F -0.26 -8.38 15.30 44.97 0.69 -7.70 16 21 F -0.05 -1.30 15.31 44.97 0.69 -0.61 16 22 C -0.08 -0.83 8.61 22.25 0.19 -0.64 16 23 C -0.07 -0.54 8.69 22.39 0.19 -0.34 16 24 C -0.09 -2.88 4.27 30.59 0.13 -2.75 16 25 H 0.07 3.06 8.14 -2.39 -0.02 3.04 16 26 H 0.04 1.84 7.85 -2.39 -0.02 1.82 16 27 H 0.05 1.82 8.14 -2.39 -0.02 1.80 16 28 H 0.06 1.63 8.14 -2.38 -0.02 1.61 16 29 H 0.08 1.79 8.14 -2.39 -0.02 1.77 16 30 H 0.08 1.46 8.14 -2.39 -0.02 1.44 16 31 H 0.07 1.41 8.14 -2.39 -0.02 1.39 16 32 H 0.08 2.07 7.58 -2.39 -0.02 2.05 16 33 H 0.42 3.37 8.62 -92.71 -0.80 2.57 16 34 H 0.44 -2.28 8.84 -92.71 -0.82 -3.10 16 35 H 0.23 -2.29 8.06 -2.91 -0.02 -2.31 16 36 H 0.19 0.90 7.39 -2.91 -0.02 0.88 16 37 H 0.18 1.93 7.39 -2.91 -0.02 1.90 16 38 H 0.19 1.72 6.23 -2.91 -0.02 1.70 16 39 H 0.06 2.04 8.14 -2.39 -0.02 2.02 16 40 H 0.06 2.10 7.85 -2.39 -0.02 2.08 16 Total: -1.00 -104.84 351.23 2.08 -102.76 By element: Atomic # 1 Polarization: 22.56 SS G_CDS: -1.89 Total: 20.66 kcal Atomic # 6 Polarization: 27.76 SS G_CDS: 3.89 Total: 31.65 kcal Atomic # 7 Polarization: -11.40 SS G_CDS: -4.02 Total: -15.42 kcal Atomic # 8 Polarization: -113.77 SS G_CDS: 0.60 Total: -113.17 kcal Atomic # 9 Polarization: -29.98 SS G_CDS: 3.50 Total: -26.48 kcal Total: -104.84 2.08 -102.76 kcal The number of atoms in the molecule is 40 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. REAL300013477307.mol2 41 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 300.501 kcal (2) G-P(sol) polarization free energy of solvation -104.838 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 195.664 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.076 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -102.762 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.739 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.23 seconds