Wall clock time and date at job start Mon Jan 13 2020 19:31:13 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53000 * 109.46912 * 359.97438 * 3 2 1 5 5 C 1.50706 * 109.46735 * 180.02562 * 4 3 2 6 6 C 1.38064 * 120.13710 * 264.99386 * 5 4 3 7 7 C 1.38403 * 120.05063 * 179.97438 * 6 5 4 8 8 C 1.38360 * 120.38221 * 0.02562 * 7 6 5 9 9 C 1.37973 * 120.07505 * 359.97438 * 8 7 6 10 10 C 1.39084 * 120.14533 * 84.72366 * 5 4 3 11 Xx 1.57030 * 132.97208 * 0.58773 * 10 5 4 12 11 O 1.41996 * 126.48113 * 359.40663 * 11 10 5 13 12 O 1.42111 * 107.04150 * 179.60042 * 11 10 5 14 13 C 1.42659 * 108.78508 * 359.80858 * 13 11 10 15 14 N 1.34777 * 119.99854 * 179.97438 * 2 1 3 16 15 C 1.46496 * 120.00271 * 0.02562 * 15 2 1 17 16 C 1.50694 * 109.47347 * 84.99640 * 16 15 2 18 17 N 1.32507 * 126.60427 * 44.68273 * 17 16 15 19 18 N 1.28937 * 107.59862 * 179.87060 * 18 17 16 20 19 N 1.28762 * 109.00187 * 0.40569 * 19 18 17 21 20 N 1.28929 * 109.01192 * 359.74696 * 20 19 18 22 21 C 1.50695 * 109.47162 * 204.99813 * 16 15 2 23 22 C 1.38244 * 119.99997 * 319.72448 * 22 16 15 24 23 C 1.38237 * 119.99899 * 179.76863 * 23 22 16 25 24 C 1.38236 * 119.99802 * 0.50204 * 24 23 22 26 25 C 1.38230 * 120.00316 * 359.75263 * 25 24 23 27 26 C 1.38235 * 120.00213 * 140.00035 * 22 16 15 28 27 H 1.09002 * 109.47152 * 239.99552 * 3 2 1 29 28 H 1.09001 * 109.46980 * 119.99652 * 3 2 1 30 29 H 1.09001 * 109.47194 * 299.99742 * 4 3 2 31 30 H 1.08992 * 109.47399 * 59.99914 * 4 3 2 32 31 H 1.07996 * 119.97584 * 0.02562 * 6 5 4 33 32 H 1.08000 * 119.80522 * 180.02562 * 7 6 5 34 33 H 1.08004 * 119.96440 * 179.97438 * 8 7 6 35 34 H 0.96697 * 113.99931 * 180.20026 * 12 11 10 36 35 H 1.08998 * 109.50724 * 240.01908 * 14 13 11 37 36 H 1.09004 * 109.46853 * 119.96756 * 14 13 11 38 37 H 0.97005 * 119.99463 * 180.02562 * 15 2 1 39 38 H 1.09001 * 109.47199 * 324.99664 * 16 15 2 40 39 H 1.07994 * 119.99777 * 0.02562 * 23 22 16 41 40 H 1.07992 * 119.99593 * 180.23185 * 24 23 22 42 41 H 1.07998 * 119.99895 * 179.72548 * 25 24 23 43 42 H 1.08002 * 120.00477 * 179.97438 * 26 25 24 44 43 H 1.08001 * 119.99786 * 359.97438 * 27 22 16 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 6 1.7256 3.7731 -0.0013 6 6 1.9819 4.4262 1.1879 7 6 2.6746 5.6244 1.1852 8 6 3.1139 6.1761 -0.0051 9 6 2.8635 5.5324 -1.1995 10 6 2.1707 4.3221 -1.1992 11 8 1.4192 2.6839 -3.1702 12 8 2.7024 4.8491 -3.4867 13 6 3.2046 5.8701 -2.6262 14 7 1.8866 -1.1672 0.0005 15 6 1.1542 -2.4359 0.0005 16 6 0.7962 -2.8094 -1.4149 17 7 1.5915 -2.7492 -2.4731 18 7 0.9148 -3.1550 -3.4928 19 7 -0.2771 -3.4582 -3.1113 20 7 -0.3761 -3.2554 -1.8419 21 6 2.0180 -3.5146 0.6015 22 6 3.3672 -3.5652 0.3046 23 6 4.1605 -4.5519 0.8597 24 6 3.6026 -5.4942 1.7034 25 6 2.2525 -5.4467 1.9961 26 6 1.4601 -4.4570 1.4451 27 1 2.5930 1.3628 -0.8900 28 1 2.5929 1.3629 0.8900 29 1 0.3457 2.4101 -0.8909 30 1 0.3450 2.4105 0.8890 31 1 1.6424 4.0013 2.1209 32 1 2.8732 6.1316 2.1178 33 1 3.6535 7.1117 0.0007 34 1 1.4549 2.5772 -4.1306 35 1 2.7518 6.8253 -2.8918 36 1 4.2870 5.9376 -2.7357 37 1 2.8567 -1.1672 0.0009 38 1 0.2433 -2.3296 0.5896 39 1 3.8022 -2.8315 -0.3576 40 1 5.2152 -4.5892 0.6307 41 1 4.2215 -6.2676 2.1336 42 1 1.8165 -6.1831 2.6549 43 1 0.4053 -4.4198 1.6738 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 No. of singly occupied orbitals= 1 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) 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019838210.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 19:31:13 Heat of formation + Delta-G solvation = 143.854263 kcal Electronic energy + Delta-G solvation = -31830.056612 eV Core-core repulsion = 27303.490975 eV Total energy + Delta-G solvation = -4526.565637 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.147 amu Computer time = 4.01 seconds Orbital eigenvalues (eV) -43.38971 -41.40428 -40.92412 -39.96351 -36.74759 -36.37731 -35.10085 -33.06695 -33.02174 -32.89234 -31.97568 -31.81124 -31.34044 -31.04374 -27.65901 -26.79222 -25.72736 -23.77477 -23.05039 -22.84731 -22.82975 -22.14022 -21.49391 -21.14119 -18.78547 -17.80853 -17.41832 -17.22273 -17.10860 -16.78993 -16.39125 -16.12808 -16.04566 -15.91479 -15.79787 -15.56034 -15.39401 -14.93037 -14.72475 -14.50698 -14.41064 -14.29662 -14.18011 -13.99464 -13.81211 -13.59805 -13.38447 -13.15419 -12.54998 -12.50496 -12.28225 -12.14896 -11.93230 -11.47511 -11.46633 -11.19438 -10.90923 -10.77115 -10.73518 -10.61178 -10.39721 -10.08607 -10.02797 -9.96492 -9.84444 -9.68113 -6.93295 -2.89275 -0.61608 -0.36740 0.32894 0.47483 1.46294 1.89880 2.04766 2.08881 2.27527 2.68870 2.82977 2.91964 3.25296 3.41680 3.59390 3.69069 3.73985 3.76792 3.83941 3.91379 3.96787 4.12709 4.17671 4.21878 4.27688 4.35572 4.40369 4.43450 4.50861 4.61118 4.65136 4.68660 4.80495 4.89276 4.96787 4.96869 4.98425 5.04025 5.10737 5.29590 5.33780 5.48334 5.52127 5.56522 5.57472 5.68441 5.81144 6.08047 6.22120 6.22359 6.41395 7.13332 8.95372 Molecular weight = 351.15amu Principal moments of inertia in cm(-1) A = 0.011882 B = 0.002874 C = 0.002568 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2355.952087 B = 9741.868604 C =10902.807406 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.584 6.584 2 C 0.508 3.492 3 C -0.120 4.120 4 C -0.067 4.067 5 C -0.082 4.082 6 C -0.056 4.056 7 C -0.056 4.056 8 C -0.065 4.065 9 C -0.075 4.075 10 C 0.259 3.741 11 O -0.697 6.697 12 O -0.542 6.542 13 C 0.072 3.928 14 N -0.700 5.700 15 C 0.306 3.694 16 C 0.061 3.939 17 N -0.382 5.382 18 N -0.223 5.223 19 N -0.223 5.223 20 N -0.405 5.405 21 C -0.098 4.098 22 C -0.113 4.113 23 C -0.120 4.120 24 C -0.115 4.115 25 C -0.119 4.119 26 C -0.121 4.121 27 H 0.079 0.921 28 H 0.157 0.843 29 H 0.041 0.959 30 H 0.123 0.877 31 H 0.213 0.787 32 H 0.220 0.780 33 H 0.216 0.784 34 H 0.332 0.668 35 H 0.091 0.909 36 H 0.086 0.914 37 H 0.413 0.587 38 H 0.086 0.914 39 H 0.117 0.883 40 H 0.151 0.849 41 H 0.159 0.841 42 H 0.152 0.848 43 H 0.120 0.880 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.354 20.255 26.087 36.421 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 -0.463 6.463 2 C 0.296 3.704 3 C -0.159 4.159 4 C -0.104 4.104 5 C -0.082 4.082 6 C -0.073 4.073 7 C -0.073 4.073 8 C -0.082 4.082 9 C -0.075 4.075 10 C 0.251 3.749 11 O -0.528 6.528 12 O -0.489 6.489 13 C -0.009 4.009 14 N -0.352 5.352 15 C 0.197 3.803 16 C -0.223 4.223 17 N -0.246 5.246 18 N -0.215 5.215 19 N -0.215 5.215 20 N -0.269 5.269 21 C -0.100 4.100 22 C -0.131 4.131 23 C -0.137 4.137 24 C -0.132 4.132 25 C -0.136 4.136 26 C -0.140 4.140 27 H 0.097 0.903 28 H 0.175 0.825 29 H 0.060 0.940 30 H 0.141 0.859 31 H 0.229 0.771 32 H 0.236 0.764 33 H 0.233 0.767 34 H 0.166 0.834 35 H 0.108 0.892 36 H 0.103 0.897 37 H 0.251 0.749 38 H 0.104 0.896 39 H 0.135 0.865 40 H 0.169 0.831 41 H 0.176 0.824 42 H 0.170 0.830 43 H 0.138 0.862 Dipole moment (debyes) X Y Z Total from point charges 14.122 19.919 25.605 35.381 hybrid contribution -0.398 -0.740 -2.451 2.591 sum 13.724 19.179 23.154 33.050 Atomic orbital electron populations 1.90701 1.16278 1.88277 1.51091 1.21353 0.88018 0.86699 0.74330 1.21643 0.98790 0.88932 1.06561 1.20344 0.96773 0.88288 1.05013 1.20895 1.00442 0.99667 0.87233 1.22004 0.97482 0.94807 0.92992 1.22324 0.91337 0.93014 1.00611 1.21770 0.99055 1.01493 0.85902 1.22952 0.97060 0.88544 0.98992 1.30252 1.07771 0.87754 0.49121 1.93417 1.83812 1.52109 1.23454 1.95101 1.81259 1.38939 1.33648 1.21027 1.00139 0.94413 0.85362 1.45842 1.10698 1.04280 1.74426 1.17260 0.94403 0.82698 0.85938 1.26414 0.89539 1.07637 0.98711 1.74591 1.30880 1.22247 0.96914 1.77833 1.00763 1.18781 1.24109 1.77841 1.15322 1.23084 1.05207 1.74673 1.24976 1.21785 1.05446 1.19676 0.94593 0.97253 0.98483 1.21043 0.92891 1.00178 0.99015 1.21447 1.00944 0.94294 0.97055 1.21589 0.95221 0.98880 0.97550 1.21433 0.94361 0.97779 1.00067 1.21178 1.00412 0.95231 0.97140 0.90267 0.82484 0.94002 0.85917 0.77069 0.76361 0.76743 0.83398 0.89176 0.89659 0.74932 0.89554 0.86507 0.83138 0.82370 0.82983 0.86186 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 36. 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 -0.58 -29.27 15.64 -3.02 -0.05 -29.32 16 2 C 0.51 20.33 7.79 87.66 0.68 21.02 16 3 C -0.12 -3.30 5.68 29.85 0.17 -3.13 16 4 C -0.07 -1.75 4.62 29.85 0.14 -1.61 16 5 C -0.08 -1.39 5.16 -19.70 -0.10 -1.49 16 6 C -0.06 -0.13 9.69 22.27 0.22 0.08 16 7 C -0.06 0.21 10.04 22.34 0.22 0.44 16 8 C -0.07 -0.05 10.04 22.24 0.22 0.17 16 9 C -0.07 -1.13 6.31 -19.69 -0.12 -1.25 16 10 C 0.26 6.47 9.97 22.77 0.23 6.70 16 11 O -0.70 -37.50 17.75 -128.58 -2.28 -39.78 16 12 O -0.54 -22.57 15.05 -128.58 -1.94 -24.51 16 13 C 0.07 1.67 7.74 71.18 0.55 2.22 16 14 N -0.70 -27.50 5.01 -449.71 -2.25 -29.75 16 15 C 0.31 14.22 2.71 43.50 0.12 14.34 16 16 C 0.06 3.70 7.16 138.33 0.99 4.69 16 17 N -0.38 -24.76 12.45 -50.85 -0.63 -25.39 16 18 N -0.22 -15.69 13.46 37.02 0.50 -15.19 16 19 N -0.22 -15.87 13.46 37.02 0.50 -15.37 16 20 N -0.40 -27.44 12.45 -50.85 -0.63 -28.08 16 21 C -0.10 -3.77 4.94 -19.87 -0.10 -3.87 16 22 C -0.11 -3.77 9.05 22.27 0.20 -3.57 16 23 C -0.12 -3.10 10.05 22.27 0.22 -2.87 16 24 C -0.11 -2.62 10.05 22.27 0.22 -2.40 16 25 C -0.12 -3.05 10.05 22.27 0.22 -2.83 16 26 C -0.12 -4.07 9.67 22.27 0.22 -3.85 16 27 H 0.08 2.60 8.14 -2.39 -0.02 2.58 16 28 H 0.16 2.26 8.14 -2.39 -0.02 2.24 16 29 H 0.04 1.66 7.30 -2.39 -0.02 1.64 16 30 H 0.12 2.51 8.01 -2.39 -0.02 2.49 16 31 H 0.21 -1.08 8.06 -2.91 -0.02 -1.11 16 32 H 0.22 -3.04 8.06 -2.91 -0.02 -3.07 16 33 H 0.22 -1.72 8.06 -2.91 -0.02 -1.74 16 34 H 0.33 17.37 9.30 -74.06 -0.69 16.68 16 35 H 0.09 1.68 8.14 -2.39 -0.02 1.66 16 36 H 0.09 1.59 8.14 -2.39 -0.02 1.57 16 37 H 0.41 13.32 6.89 -92.70 -0.64 12.68 16 38 H 0.09 4.22 7.44 -2.39 -0.02 4.20 16 39 H 0.12 3.95 6.93 -2.91 -0.02 3.93 16 40 H 0.15 2.93 8.06 -2.91 -0.02 2.90 16 41 H 0.16 2.38 8.06 -2.91 -0.02 2.35 16 42 H 0.15 2.89 8.06 -2.91 -0.02 2.87 16 43 H 0.12 3.99 8.04 -2.91 -0.02 3.97 16 Total: -1.00 -124.66 380.78 -4.13 -128.78 By element: Atomic # 1 Polarization: 57.49 SS G_CDS: -1.64 Total: 55.84 kcal Atomic # 6 Polarization: 18.46 SS G_CDS: 4.30 Total: 22.77 kcal Atomic # 7 Polarization: -111.26 SS G_CDS: -2.52 Total: -113.78 kcal Atomic # 8 Polarization: -89.35 SS G_CDS: -4.26 Total: -93.61 kcal Total: -124.66 -4.13 -128.78 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. REAL300019838210.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 272.638 kcal (2) G-P(sol) polarization free energy of solvation -124.657 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 147.981 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.127 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.784 kcal (6) G-S(sol) free energy of system = (1) + (5) 143.854 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.01 seconds