Wall clock time and date at job start Mon Jan 13 2020 17:55:31 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 1.21289 * 1 3 3 C 1.50703 * 120.00032 * 2 1 4 4 C 1.53001 * 109.46770 * 359.97438 * 3 2 1 5 5 O 1.42664 * 109.50535 * 294.22207 * 4 3 2 6 Xx 1.42013 * 108.84318 * 240.00424 * 5 4 3 7 6 O 1.41997 * 126.48840 * 179.97438 * 6 5 4 8 7 C 1.57024 * 107.03168 * 0.03360 * 6 5 4 9 8 C 1.39059 * 132.97439 * 179.97438 * 8 6 5 10 9 C 1.38107 * 119.70666 * 180.02562 * 9 8 6 11 10 C 1.38349 * 120.05902 * 359.97289 * 10 9 8 12 11 C 1.38413 * 120.38032 * 0.03277 * 11 10 9 13 12 C 1.37926 * 120.07268 * 359.97438 * 12 11 10 14 13 N 1.34779 * 120.00414 * 179.97438 * 2 1 3 15 14 C 1.39844 * 119.99485 * 5.27772 * 14 2 1 16 15 C 1.38962 * 119.95801 * 33.41915 * 15 14 2 17 16 C 1.37888 * 120.05013 * 180.02562 * 16 15 14 18 17 C 1.39354 * 119.95021 * 359.97438 * 17 16 15 19 18 C 1.48445 * 120.04387 * 179.97438 * 18 17 16 20 19 N 1.32864 * 126.66025 * 359.93996 * 19 18 17 21 20 N 1.28927 * 107.54674 * 180.02562 * 20 19 18 22 21 N 1.28732 * 109.11357 * 0.02562 * 21 20 19 23 22 N 1.28927 * 109.11167 * 359.97438 * 22 21 20 24 23 C 1.39348 * 119.90787 * 0.25732 * 18 17 16 25 24 C 1.37890 * 119.95534 * 359.46535 * 24 18 17 26 25 H 1.08999 * 109.46869 * 119.99594 * 3 2 1 27 26 H 1.09000 * 109.46925 * 240.00133 * 3 2 1 28 27 H 1.08996 * 109.50128 * 54.30132 * 4 3 2 29 28 H 0.96702 * 114.00271 * 0.06285 * 7 6 5 30 29 H 1.07996 * 120.14647 * 0.04460 * 9 8 6 31 30 H 1.08000 * 119.96912 * 180.02562 * 10 9 8 32 31 H 1.08001 * 119.80759 * 180.02562 * 11 10 9 33 32 H 1.08004 * 119.95926 * 180.02562 * 12 11 10 34 33 H 0.96993 * 120.00174 * 185.27596 * 14 2 1 35 34 H 1.08004 * 119.97564 * 0.02562 * 16 15 14 36 35 H 1.07997 * 120.02588 * 180.02562 * 17 16 15 37 36 H 1.07996 * 120.01838 * 179.72714 * 24 18 17 38 37 H 1.07989 * 119.97663 * 180.29758 * 25 24 18 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 1.2129 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2437 2.4712 -1.2273 6 8 -0.0667 4.1003 -3.1459 7 6 1.4436 4.5428 -0.9881 8 6 2.0097 5.8060 -1.1210 9 6 2.8454 6.2889 -0.1332 10 6 3.1165 5.5180 0.9831 11 6 2.5548 4.2602 1.1185 12 6 1.7188 3.7675 0.1384 13 7 1.8869 -1.1672 0.0005 14 6 1.1921 -2.3757 -0.1103 15 6 0.0317 -2.4417 -0.8721 16 6 -0.6551 -3.6322 -0.9823 17 6 -0.1846 -4.7699 -0.3295 18 6 -0.9227 -6.0526 -0.4462 19 7 -2.0400 -6.2652 -1.1329 20 7 -2.3597 -7.5049 -0.9810 21 7 -1.4871 -8.0758 -0.2262 22 7 -0.5948 -7.2106 0.1165 23 6 0.9766 -4.7005 0.4378 24 6 1.6636 -3.5093 0.5407 25 1 2.5930 1.3628 0.8900 26 1 2.5930 1.3628 -0.8900 27 1 0.2797 2.3551 0.8335 28 1 -0.6455 3.4402 -3.5514 29 1 1.7966 6.4069 -1.9927 30 1 3.2871 7.2695 -0.2320 31 1 3.7703 5.8998 1.7533 32 1 2.7707 3.6644 1.9931 33 1 2.8537 -1.1689 0.0778 34 1 -0.3324 -1.5598 -1.3782 35 1 -1.5567 -3.6832 -1.5747 36 1 1.3404 -5.5800 0.9481 37 1 2.5661 -3.4563 1.1314 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019666881.mol2 38 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 17:55:31 Heat of formation + Delta-G solvation = 156.832905 kcal Electronic energy + Delta-G solvation = -26765.726412 eV Core-core repulsion = 22550.798810 eV Total energy + Delta-G solvation = -4214.927602 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.116 amu Computer time = 10.39 seconds Orbital eigenvalues (eV) -43.41990 -41.66372 -40.90959 -39.53070 -36.87602 -35.95419 -33.11104 -32.95192 -32.71710 -32.58940 -31.93703 -31.77905 -31.17742 -29.31262 -25.86127 -24.42868 -24.17777 -23.51321 -22.64230 -22.20064 -21.62980 -21.10688 -18.87642 -18.41069 -17.56993 -17.39785 -17.18068 -16.52996 -16.47596 -16.10276 -15.87996 -15.48850 -15.42918 -15.27517 -15.13533 -14.58332 -14.54035 -14.37415 -14.15822 -14.03767 -13.85032 -13.65495 -13.27923 -12.84150 -12.76925 -12.43735 -12.22584 -11.66457 -11.41309 -11.11053 -11.02810 -10.99332 -10.85214 -10.84296 -10.64762 -10.35648 -10.30389 -9.95611 -9.80055 -8.79860 -6.82894 -2.81474 -0.55284 -0.28351 0.01002 0.41080 1.52322 1.95872 2.00523 2.13479 2.16257 2.81990 2.88962 3.00304 3.40015 3.44150 3.57173 3.75660 3.83762 3.86662 3.94088 4.01933 4.09885 4.26718 4.34282 4.37495 4.43033 4.55116 4.61003 4.74627 4.77993 4.89537 4.94614 5.03167 5.04364 5.13228 5.24755 5.32989 5.39557 5.44229 5.48208 5.76098 5.78982 5.98905 6.13065 6.45043 6.48197 7.18310 8.85637 Molecular weight = 323.12amu Principal moments of inertia in cm(-1) A = 0.029319 B = 0.002301 C = 0.002167 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 954.785652 B =12167.295446 C =12915.169960 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.561 6.561 2 C 0.505 3.495 3 C -0.143 4.143 4 C 0.109 3.891 5 O -0.459 6.459 6 O -0.789 6.789 7 C 0.261 3.739 8 C -0.122 4.122 9 C -0.046 4.046 10 C -0.068 4.068 11 C -0.058 4.058 12 C -0.075 4.075 13 N -0.653 5.653 14 C 0.148 3.852 15 C -0.128 4.128 16 C -0.092 4.092 17 C -0.017 4.017 18 C 0.093 3.907 19 N -0.399 5.399 20 N -0.213 5.213 21 N -0.210 5.210 22 N -0.386 5.386 23 C -0.081 4.081 24 C -0.119 4.119 25 H 0.165 0.835 26 H 0.115 0.885 27 H 0.108 0.892 28 H 0.323 0.677 29 H 0.175 0.825 30 H 0.215 0.785 31 H 0.214 0.786 32 H 0.213 0.787 33 H 0.434 0.566 34 H 0.120 0.880 35 H 0.108 0.892 36 H 0.134 0.866 37 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 27.093 39.646 12.183 49.540 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 -0.437 6.437 2 C 0.295 3.705 3 C -0.183 4.183 4 C 0.045 3.955 5 O -0.406 6.406 6 O -0.618 6.618 7 C 0.253 3.747 8 C -0.139 4.139 9 C -0.063 4.063 10 C -0.085 4.085 11 C -0.075 4.075 12 C -0.076 4.076 13 N -0.301 5.301 14 C 0.052 3.948 15 C -0.148 4.148 16 C -0.113 4.113 17 C -0.021 4.021 18 C -0.186 4.186 19 N -0.263 5.263 20 N -0.205 5.205 21 N -0.202 5.202 22 N -0.250 5.250 23 C -0.102 4.102 24 C -0.138 4.138 25 H 0.183 0.817 26 H 0.133 0.867 27 H 0.125 0.875 28 H 0.155 0.845 29 H 0.192 0.808 30 H 0.231 0.769 31 H 0.230 0.770 32 H 0.229 0.771 33 H 0.274 0.726 34 H 0.138 0.862 35 H 0.126 0.874 36 H 0.152 0.848 37 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 26.001 39.202 12.181 48.593 hybrid contribution -1.591 -1.038 -1.786 2.608 sum 24.411 38.164 10.395 46.480 Atomic orbital electron populations 1.90799 1.16659 1.87792 1.48487 1.21508 0.88113 0.86503 0.74407 1.22352 0.98909 0.88565 1.08459 1.20518 0.93074 0.89371 0.92533 1.95186 1.57481 1.59428 1.28519 1.93363 1.70377 1.43273 1.54746 1.30138 0.82823 0.92282 0.69481 1.22304 0.96472 0.91161 1.03981 1.22055 0.92962 1.02530 0.88731 1.22358 0.96660 0.91304 0.98198 1.21769 0.91806 0.97422 0.96466 1.22356 0.99459 0.95173 0.90578 1.43345 1.11570 1.02657 1.72569 1.17717 0.93826 0.86984 0.96277 1.20892 0.97067 0.96649 1.00238 1.20909 0.99631 0.91675 0.99072 1.17738 0.95757 0.88001 1.00623 1.24550 0.96201 0.95863 1.02000 1.74817 1.15332 1.11199 1.24942 1.77854 1.24062 1.00719 1.17853 1.77823 1.01541 1.26219 1.14577 1.74753 1.24846 0.99527 1.25887 1.21091 0.92922 0.99125 0.97034 1.21030 1.02489 0.89882 1.00441 0.81735 0.86671 0.87542 0.84475 0.80779 0.76869 0.76972 0.77071 0.72583 0.86242 0.87411 0.84776 0.80205 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 155. 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 -0.56 -21.11 13.12 9.95 0.13 -20.98 16 2 C 0.51 12.44 7.45 87.66 0.65 13.10 16 3 C -0.14 -1.83 5.39 29.85 0.16 -1.67 16 4 C 0.11 2.13 3.12 29.79 0.09 2.23 16 5 O -0.46 -16.91 13.97 -122.16 -1.71 -18.61 16 6 O -0.79 -35.21 18.54 -128.56 -2.38 -37.60 16 7 C 0.26 3.94 10.27 22.77 0.23 4.17 16 8 C -0.12 -0.47 10.09 22.44 0.23 -0.25 16 9 C -0.05 0.36 10.04 22.26 0.22 0.59 16 10 C -0.07 0.76 10.04 22.34 0.22 0.98 16 11 C -0.06 0.34 10.04 22.24 0.22 0.56 16 12 C -0.07 -0.59 5.56 -19.69 -0.11 -0.70 16 13 N -0.65 -13.47 5.34 -303.42 -1.62 -15.09 16 14 C 0.15 4.55 6.28 38.21 0.24 4.79 16 15 C -0.13 -5.15 8.64 22.36 0.19 -4.96 16 16 C -0.09 -4.32 9.69 22.46 0.22 -4.10 16 17 C -0.02 -0.86 5.88 -20.02 -0.12 -0.98 16 18 C 0.09 5.72 7.93 137.42 1.09 6.81 16 19 N -0.40 -26.40 12.15 -52.24 -0.63 -27.04 16 20 N -0.21 -14.55 13.45 37.02 0.50 -14.05 16 21 N -0.21 -14.09 13.45 37.02 0.50 -13.60 16 22 N -0.39 -24.56 12.15 -52.24 -0.63 -25.19 16 23 C -0.08 -3.18 9.69 22.45 0.22 -2.96 16 24 C -0.12 -3.38 9.95 22.36 0.22 -3.16 16 25 H 0.17 -0.10 8.14 -2.39 -0.02 -0.12 16 26 H 0.12 1.31 8.14 -2.39 -0.02 1.29 16 27 H 0.11 2.22 7.93 -2.39 -0.02 2.20 16 28 H 0.32 14.24 9.30 -74.06 -0.69 13.55 16 29 H 0.18 0.72 8.06 -2.91 -0.02 0.70 16 30 H 0.21 -3.40 8.06 -2.91 -0.02 -3.42 16 31 H 0.21 -4.19 8.06 -2.91 -0.02 -4.22 16 32 H 0.21 -2.85 8.06 -2.91 -0.02 -2.88 16 33 H 0.43 4.14 8.82 -92.71 -0.82 3.32 16 34 H 0.12 5.12 6.41 -2.91 -0.02 5.10 16 35 H 0.11 5.43 7.88 -2.91 -0.02 5.41 16 36 H 0.13 5.22 7.88 -2.91 -0.02 5.19 16 37 H 0.18 3.09 8.06 -2.92 -0.02 3.07 16 Total: -1.00 -124.89 337.01 -3.61 -128.50 By element: Atomic # 1 Polarization: 30.95 SS G_CDS: -1.75 Total: 29.20 kcal Atomic # 6 Polarization: 10.46 SS G_CDS: 3.99 Total: 14.45 kcal Atomic # 7 Polarization: -93.07 SS G_CDS: -1.89 Total: -94.96 kcal Atomic # 8 Polarization: -73.23 SS G_CDS: -3.96 Total: -77.19 kcal Total: -124.89 -3.61 -128.50 kcal The number of atoms in the molecule is 37 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. REAL300019666881.mol2 38 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 285.331 kcal (2) G-P(sol) polarization free energy of solvation -124.892 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.439 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.606 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -128.498 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.833 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.39 seconds