Wall clock time and date at job start Mon Jan 13 2020 17:58:26 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 * 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 1.21555 * 1 3 3 C 1.47849 * 120.00353 * 2 1 4 4 C 1.39576 * 120.14271 * 332.72050 * 3 2 1 5 5 C 1.37952 * 119.85315 * 180.02562 * 4 3 2 6 6 C 1.38361 * 120.14649 * 0.02562 * 5 4 3 7 Xx 1.80994 * 119.85308 * 180.02562 * 6 5 4 8 7 F 7.66773 * 120.00369 * 359.97438 * 2 1 3 9 8 F 1.61003 * 90.00037 * 135.00326 * 7 6 5 10 9 F 1.61002 * 90.00102 * 315.00003 * 7 6 5 11 10 F 1.61007 * 89.99888 * 225.00188 * 7 6 5 12 11 F 1.60998 * 90.00251 * 45.00241 * 7 6 5 13 12 C 1.38355 * 120.28900 * 359.97438 * 6 5 4 14 13 C 1.37956 * 120.14799 * 359.71147 * 13 6 5 15 14 N 1.34784 * 119.99941 * 179.72549 * 2 1 3 16 15 C 1.47425 * 125.64787 * 183.96656 * 15 2 1 17 16 C 1.54907 * 104.83191 * 204.09392 * 16 15 2 18 17 C 1.55160 * 101.57936 * 322.99433 * 17 16 15 19 18 C 1.47015 * 125.64581 * 3.66392 * 15 2 1 20 19 C 1.50703 * 110.16455 * 298.41973 * 19 15 2 21 20 N 1.32105 * 126.53410 * 315.89498 * 20 19 15 22 21 N 1.28940 * 107.64197 * 179.97438 * 21 20 19 23 22 N 1.28788 * 108.89174 * 359.97438 * 22 21 20 24 23 N 1.28939 * 108.89252 * 359.75072 * 23 22 21 25 24 H 1.08006 * 120.07424 * 359.97438 * 4 3 2 26 25 H 1.08000 * 119.92842 * 180.02562 * 5 4 3 27 26 H 1.08002 * 119.92434 * 179.97438 * 13 6 5 28 27 H 1.08004 * 120.07580 * 179.97438 * 14 13 6 29 28 H 1.08994 * 110.36829 * 322.93668 * 16 15 2 30 29 H 1.09002 * 110.35984 * 85.25809 * 16 15 2 31 30 H 1.08998 * 111.00458 * 81.06564 * 17 16 15 32 31 H 1.09000 * 111.00068 * 204.92292 * 17 16 15 33 32 H 1.08998 * 110.71710 * 153.86918 * 18 17 16 34 33 H 1.09004 * 110.71881 * 277.13084 * 18 17 16 35 34 H 1.09004 * 109.61214 * 59.58855 * 19 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 1.9549 1.2804 0.0000 4 6 1.3763 2.4238 -0.5532 5 6 2.0717 3.6152 -0.5505 6 6 3.3402 3.6782 -0.0015 7 9 5.0498 6.6402 -0.0030 8 9 4.6709 4.9999 1.5317 9 9 3.8196 5.4913 -1.5347 10 9 5.5730 4.4790 -0.4930 11 9 2.9175 6.0122 0.4900 12 6 3.9194 2.5484 0.5485 13 6 3.2322 1.3522 0.5580 14 7 1.8895 -1.1673 0.0056 15 6 3.3541 -1.3134 0.0892 16 6 3.6517 -2.6941 -0.5469 17 6 2.4395 -3.5301 -0.0579 18 6 1.2853 -2.5057 -0.0643 19 6 0.3903 -2.7345 1.1263 20 7 0.6625 -2.4350 2.3839 21 7 -0.3530 -2.7845 3.0974 22 7 -1.2503 -3.2921 2.3254 23 7 -0.8187 -3.2668 1.1107 24 1 0.3867 2.3757 -0.9832 25 1 1.6251 4.5008 -0.9779 26 1 4.9100 2.6041 0.9751 27 1 3.6856 0.4709 0.9873 28 1 3.8471 -0.5217 -0.4748 29 1 3.6780 -1.2973 1.1298 30 1 3.6673 -2.6280 -1.6348 31 1 4.5878 -3.1049 -0.1685 32 1 2.2342 -4.3504 -0.7458 33 1 2.6117 -3.9055 0.9509 34 1 0.7110 -2.6002 -0.9860 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019670959.mol2 35 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 17:58:26 Heat of formation + Delta-G solvation = 403.364104 kcal Electronic energy + Delta-G solvation = -31341.963226 eV Core-core repulsion = 25899.757869 eV Total energy + Delta-G solvation = -5442.205357 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 336.093 amu Computer time = 29.08 seconds Orbital eigenvalues (eV) -44.33396 -44.21348 -44.10740 -44.03529 -43.54411 -43.33613 -41.99501 -40.21586 -38.54854 -33.98846 -32.96879 -32.82020 -32.42917 -31.85689 -29.18547 -26.10412 -24.57671 -23.89551 -22.97280 -22.59505 -22.06202 -20.56249 -18.74397 -17.78781 -17.42399 -16.84318 -16.58647 -16.26227 -16.09607 -15.69722 -15.35727 -15.22865 -15.09934 -15.08397 -14.70337 -14.43832 -14.33291 -14.29903 -14.19495 -14.11105 -13.99503 -13.96112 -13.83907 -13.74060 -13.62682 -13.55625 -13.36464 -12.92704 -12.67130 -12.28497 -12.24202 -11.98586 -11.83624 -11.68501 -11.43321 -11.36568 -11.20088 -10.95177 -10.89124 -10.64152 -10.61556 -10.01415 -9.71330 -5.21320 -4.76112 -3.30413 -1.18876 -0.57991 1.19554 1.59541 1.99937 2.20079 2.33056 2.56028 2.84635 3.01028 3.27519 3.30449 3.54716 3.73282 3.75667 3.99334 4.12123 4.19546 4.24042 4.26714 4.35101 4.53430 4.63566 4.67488 4.72997 4.86828 4.92049 5.12577 5.19215 5.37735 5.44720 5.68837 5.97603 6.35116 6.38510 6.90059 9.08178 Molecular weight = 336.09amu Principal moments of inertia in cm(-1) A = 0.020423 B = 0.003246 C = 0.003083 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1370.663120 B = 8623.844956 C = 9078.685234 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.567 6.567 2 C 0.564 3.436 3 C -0.104 4.104 4 C 0.003 3.997 5 C -0.104 4.104 6 C 0.361 3.639 7 F -0.209 7.209 8 F -0.160 7.160 9 F -0.162 7.162 10 F -0.152 7.152 11 F -0.169 7.169 12 C -0.097 4.097 13 C -0.024 4.024 14 N -0.591 5.591 15 C 0.068 3.932 16 C -0.111 4.111 17 C -0.116 4.116 18 C 0.244 3.756 19 C 0.069 3.931 20 N -0.386 5.386 21 N -0.225 5.225 22 N -0.226 5.226 23 N -0.412 5.412 24 H 0.196 0.804 25 H 0.203 0.797 26 H 0.212 0.788 27 H 0.217 0.783 28 H 0.129 0.871 29 H 0.091 0.909 30 H 0.102 0.898 31 H 0.119 0.881 32 H 0.098 0.902 33 H 0.058 0.942 34 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.592 6.508 -11.094 20.212 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 -0.446 6.446 2 C 0.353 3.647 3 C -0.107 4.107 4 C -0.015 4.015 5 C -0.121 4.121 6 C 0.356 3.644 7 F -0.209 7.209 8 F -0.159 7.159 9 F -0.161 7.161 10 F -0.151 7.151 11 F -0.168 7.168 12 C -0.114 4.114 13 C -0.041 4.041 14 N -0.322 5.322 15 C -0.052 4.052 16 C -0.149 4.149 17 C -0.155 4.155 18 C 0.137 3.863 19 C -0.215 4.215 20 N -0.250 5.250 21 N -0.217 5.217 22 N -0.218 5.218 23 N -0.276 5.276 24 H 0.213 0.787 25 H 0.220 0.780 26 H 0.229 0.771 27 H 0.233 0.767 28 H 0.147 0.853 29 H 0.109 0.891 30 H 0.121 0.879 31 H 0.137 0.863 32 H 0.117 0.883 33 H 0.076 0.924 34 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 14.219 6.353 -10.213 18.624 hybrid contribution 0.246 1.312 -0.160 1.344 sum 14.465 7.665 -10.373 19.380 Atomic orbital electron populations 1.90907 1.15455 1.87167 1.51068 1.17969 0.86359 0.83316 0.77085 1.20381 0.95583 0.94037 1.00707 1.21522 0.99968 0.84869 0.95165 1.21877 0.88850 1.01309 1.00078 1.27928 0.82027 0.47081 1.07318 2.00000 1.88075 1.95356 1.37426 1.99922 1.91904 1.98434 1.25655 1.99919 1.99736 1.90236 1.26189 1.99919 1.81116 1.75887 1.58174 1.99921 1.61303 1.96383 1.59164 1.22052 1.06064 0.84054 0.99251 1.22435 0.91117 0.94916 0.95621 1.48426 1.09588 1.03968 1.70261 1.23317 0.77573 1.01232 1.03042 1.22845 0.97693 0.91998 1.02334 1.22651 0.93354 0.96947 1.02529 1.19552 0.92749 0.83245 0.90727 1.26167 0.94487 1.05415 0.95444 1.74417 1.23560 1.24278 1.02785 1.77864 0.98413 1.17437 1.27982 1.77894 1.25748 1.21875 0.96266 1.74533 1.12070 1.24049 1.16899 0.78709 0.78036 0.77114 0.76706 0.85341 0.89057 0.87914 0.86255 0.88320 0.92364 0.90315 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 656. 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 -0.57 -23.59 16.42 -3.89 -0.06 -23.66 16 2 C 0.56 16.31 7.46 86.79 0.65 16.96 16 3 C -0.10 -1.71 5.70 -20.09 -0.11 -1.83 16 4 C 0.00 0.04 9.59 22.53 0.22 0.25 16 5 C -0.10 -1.26 8.60 22.23 0.19 -1.07 16 6 C 0.36 5.65 4.83 22.33 0.11 5.76 16 7 F -0.21 -7.85 16.66 44.97 0.75 -7.10 16 8 F -0.16 -4.61 15.30 44.97 0.69 -3.92 16 9 F -0.16 -4.55 15.29 44.97 0.69 -3.86 16 10 F -0.15 -4.05 15.30 44.97 0.69 -3.36 16 11 F -0.17 -5.05 15.30 44.97 0.69 -4.36 16 12 C -0.10 -0.93 8.60 22.23 0.19 -0.74 16 13 C -0.02 -0.22 7.95 22.53 0.18 -0.04 16 14 N -0.59 -15.58 3.06 -795.55 -2.44 -18.01 16 15 C 0.07 0.88 5.02 86.85 0.44 1.32 16 16 C -0.11 -1.25 7.09 31.99 0.23 -1.02 16 17 C -0.12 -2.77 6.47 31.79 0.21 -2.56 16 18 C 0.24 8.45 3.41 44.60 0.15 8.60 16 19 C 0.07 3.49 6.24 138.59 0.87 4.36 16 20 N -0.39 -21.34 12.43 -51.29 -0.64 -21.98 16 21 N -0.22 -13.98 13.47 37.02 0.50 -13.48 16 22 N -0.23 -14.38 13.47 37.02 0.50 -13.88 16 23 N -0.41 -24.46 12.43 -51.29 -0.64 -25.10 16 24 H 0.20 2.29 7.88 -2.91 -0.02 2.27 16 25 H 0.20 1.98 7.38 -2.91 -0.02 1.95 16 26 H 0.21 1.21 7.38 -2.91 -0.02 1.19 16 27 H 0.22 1.10 4.55 -2.91 -0.01 1.08 16 28 H 0.13 0.50 6.16 -2.39 -0.01 0.48 16 29 H 0.09 1.09 7.29 -2.39 -0.02 1.07 16 30 H 0.10 0.76 8.14 -2.39 -0.02 0.74 16 31 H 0.12 0.72 8.14 -2.39 -0.02 0.70 16 32 H 0.10 2.06 8.14 -2.39 -0.02 2.04 16 33 H 0.06 1.71 7.83 -2.39 -0.02 1.69 16 34 H 0.08 2.82 8.14 -2.39 -0.02 2.80 16 Total: -1.00 -96.55 311.13 3.82 -92.73 By element: Atomic # 1 Polarization: 16.22 SS G_CDS: -0.21 Total: 16.01 kcal Atomic # 6 Polarization: 26.68 SS G_CDS: 3.30 Total: 29.98 kcal Atomic # 7 Polarization: -89.75 SS G_CDS: -2.71 Total: -92.46 kcal Atomic # 8 Polarization: -23.59 SS G_CDS: -0.06 Total: -23.66 kcal Atomic # 9 Polarization: -26.11 SS G_CDS: 3.50 Total: -22.61 kcal Total: -96.55 3.82 -92.73 kcal The number of atoms in the molecule is 34 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. REAL300019670959.mol2 35 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 496.094 kcal (2) G-P(sol) polarization free energy of solvation -96.549 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 399.545 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.819 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.730 kcal (6) G-S(sol) free energy of system = (1) + (5) 403.364 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.08 seconds