Wall clock time and date at job start Mon Jan 13 2020 21:44:46 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 C 2 2 C 1.53003 * 1 3 3 C 1.52999 * 109.46840 * 2 1 4 4 C 1.50695 * 109.47231 * 240.00037 * 2 1 3 5 5 O 1.21932 * 119.99807 * 239.99906 * 4 2 1 6 6 O 1.21917 * 120.00281 * 59.99547 * 4 2 1 7 7 C 1.50702 * 109.46845 * 119.99669 * 2 1 3 8 8 O 1.21282 * 119.99770 * 120.00212 * 7 2 1 9 9 N 1.34771 * 120.00135 * 300.00116 * 7 2 1 10 10 C 1.39672 * 120.00042 * 184.54769 * 9 7 2 11 11 C 1.37846 * 119.65227 * 144.80258 * 10 9 7 12 12 C 1.40284 * 119.57025 * 179.97438 * 11 10 9 13 13 C 1.40763 * 120.96978 * 180.02562 * 12 11 10 14 14 C 1.35727 * 119.99784 * 179.97438 * 13 12 11 15 15 C 1.40468 * 120.83791 * 0.02562 * 14 13 12 16 Xx 1.57005 * 119.71217 * 179.97438 * 15 14 13 17 16 O 1.42002 * 120.00231 * 359.97438 * 16 15 14 18 17 O 1.42003 * 119.99558 * 180.02562 * 16 15 14 19 18 C 1.38434 * 120.56815 * 359.73729 * 15 14 13 20 19 C 1.40177 * 119.49819 * 0.51535 * 19 15 14 21 20 C 1.40758 * 120.99607 * 179.77075 * 20 19 15 22 21 C 1.35864 * 119.90493 * 179.71485 * 21 20 19 23 22 H 1.09001 * 109.47245 * 300.00063 * 1 2 3 24 23 H 1.08994 * 109.46952 * 60.00549 * 1 2 3 25 24 H 1.09003 * 109.46943 * 180.02562 * 1 2 3 26 25 H 1.08997 * 109.47028 * 179.97438 * 3 2 1 27 26 H 1.08999 * 109.47291 * 299.99721 * 3 2 1 28 27 H 1.09001 * 109.47253 * 59.99941 * 3 2 1 29 28 H 0.97003 * 120.00205 * 4.55281 * 9 7 2 30 29 H 1.08004 * 120.21488 * 359.94854 * 11 10 9 31 30 H 1.08003 * 119.99858 * 359.94981 * 13 12 11 32 31 H 1.07997 * 119.57649 * 180.02562 * 14 13 12 33 32 H 0.96693 * 113.99783 * 180.02562 * 17 16 15 34 33 H 0.96700 * 113.99464 * 179.97438 * 18 16 15 35 34 H 1.07992 * 120.25117 * 180.02562 * 19 15 14 36 35 H 1.08001 * 120.04440 * 359.69535 * 21 20 19 37 36 H 1.08002 * 119.55224 * 180.02562 * 22 21 20 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 2.0324 -0.7104 -1.2304 5 8 2.7334 -1.7017 -1.1185 6 8 1.7378 -0.2939 -2.3377 7 6 2.0323 -0.7104 1.2305 8 8 2.7296 -1.6964 1.1193 9 7 1.7067 -0.2499 2.4546 10 6 2.2485 -0.8501 3.5934 11 6 2.5540 -0.0760 4.6924 12 6 3.0976 -0.6807 5.8355 13 6 3.4200 0.0814 6.9743 14 6 3.9446 -0.5241 8.0698 15 6 4.1736 -1.9099 8.0863 16 8 5.0991 -1.7912 10.5030 17 8 5.0167 -3.9833 9.3906 18 6 3.8628 -2.6880 6.9843 19 6 3.3252 -2.0815 5.8406 20 6 3.0021 -2.8417 4.7009 21 6 2.4767 -2.2317 3.6065 22 1 -0.3634 0.5138 0.8900 23 1 -0.3633 0.5137 -0.8900 24 1 -0.3633 -1.0277 0.0005 25 1 3.1299 1.4425 0.0005 26 1 1.6767 1.9563 -0.8900 27 1 1.6766 1.9564 0.8900 28 1 1.0959 0.4984 2.5447 29 1 2.3764 0.9891 4.6733 30 1 3.2502 1.1480 6.9760 31 1 4.1891 0.0671 8.9399 32 1 5.4688 -2.2935 11.2419 33 1 5.3932 -4.3054 10.2210 34 1 4.0406 -3.7530 7.0027 35 1 3.1721 -3.9082 4.6963 36 1 2.2305 -2.8206 2.7352 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300009850678.mol2 37 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 21:44:46 Heat of formation + Delta-G solvation = -46.823360 kcal Electronic energy + Delta-G solvation = -24100.988721 eV Core-core repulsion = 20170.011361 eV Total energy + Delta-G solvation = -3930.977360 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 0.90 seconds Orbital eigenvalues (eV) -42.22568 -41.27848 -39.44446 -37.75575 -35.96060 -34.95427 -34.63959 -33.81828 -33.13567 -32.57172 -31.26108 -29.71279 -28.25526 -25.31729 -24.85213 -24.04135 -23.41376 -22.13074 -19.96104 -19.09368 -18.25412 -17.78216 -17.26363 -16.82672 -16.35055 -16.14218 -15.77551 -15.70851 -15.65238 -15.39670 -15.13734 -15.03907 -14.80743 -14.66808 -14.43319 -13.91192 -13.51796 -13.40886 -13.26876 -13.15167 -13.02644 -12.97761 -12.30693 -12.11117 -11.63923 -11.32414 -11.20170 -11.13340 -10.70791 -10.19678 -10.12621 -10.12082 -9.76607 -9.33634 -9.04050 -6.58084 -2.86140 -1.08783 -0.63217 0.54089 1.27502 1.71424 1.95562 2.65782 2.88424 3.10744 3.11628 3.29566 3.43564 3.59608 3.67972 3.80898 3.98280 4.05172 4.20285 4.27891 4.28861 4.39862 4.48052 4.62234 4.68671 4.72733 4.75277 4.83645 4.85704 4.95662 5.01976 5.14474 5.18278 5.23585 5.27611 5.31417 5.70971 6.42078 6.42417 6.60573 7.22978 8.10430 8.44757 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.035734 B = 0.003470 C = 0.003275 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 783.373235 B = 8068.060341 C = 8546.393212 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.114 4.114 2 C -0.150 4.150 3 C -0.113 4.113 4 C 0.477 3.523 5 O -0.710 6.710 6 O -0.736 6.736 7 C 0.524 3.476 8 O -0.516 6.516 9 N -0.658 5.658 10 C 0.171 3.829 11 C -0.114 4.114 12 C -0.032 4.032 13 C -0.008 4.008 14 C -0.117 4.117 15 C 0.320 3.680 16 O -0.731 6.731 17 O -0.758 6.758 18 C -0.077 4.077 19 C -0.037 4.037 20 C -0.075 4.075 21 C -0.119 4.119 22 H 0.111 0.889 23 H 0.063 0.937 24 H 0.034 0.966 25 H 0.034 0.966 26 H 0.062 0.938 27 H 0.113 0.887 28 H 0.432 0.568 29 H 0.195 0.805 30 H 0.231 0.769 31 H 0.186 0.814 32 H 0.334 0.666 33 H 0.331 0.669 34 H 0.174 0.826 35 H 0.154 0.846 36 H 0.120 0.880 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.406 10.684 19.355 22.760 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 -0.172 4.172 2 C -0.156 4.156 3 C -0.170 4.170 4 C 0.314 3.686 5 O -0.625 6.625 6 O -0.655 6.655 7 C 0.311 3.689 8 O -0.388 6.388 9 N -0.307 5.307 10 C 0.075 3.925 11 C -0.135 4.135 12 C -0.032 4.032 13 C -0.024 4.024 14 C -0.134 4.134 15 C 0.315 3.685 16 O -0.562 6.562 17 O -0.589 6.589 18 C -0.095 4.095 19 C -0.037 4.037 20 C -0.094 4.094 21 C -0.139 4.139 22 H 0.129 0.871 23 H 0.082 0.918 24 H 0.053 0.947 25 H 0.053 0.947 26 H 0.081 0.919 27 H 0.131 0.869 28 H 0.273 0.727 29 H 0.212 0.788 30 H 0.247 0.753 31 H 0.203 0.797 32 H 0.169 0.831 33 H 0.165 0.835 34 H 0.191 0.809 35 H 0.172 0.828 36 H 0.137 0.863 Dipole moment (debyes) X Y Z Total from point charges -5.377 10.443 17.552 21.120 hybrid contribution 0.963 -1.740 1.513 2.499 sum -4.413 8.703 19.065 21.417 Atomic orbital electron populations 1.21593 0.89588 1.01629 1.04367 1.21782 1.00302 0.99420 0.94055 1.21582 0.99964 0.91078 1.04400 1.18806 0.79344 0.82946 0.87488 1.90717 1.47510 1.33797 1.90487 1.90582 1.69411 1.74525 1.31009 1.20818 0.79370 0.84040 0.84672 1.90773 1.36195 1.25758 1.86032 1.43513 1.47936 1.36589 1.02708 1.18164 0.95155 0.91554 0.87589 1.21213 1.00431 1.01705 0.90150 1.18326 0.97824 0.91358 0.95729 1.21562 0.93230 1.02290 0.85352 1.21415 1.01592 0.87881 1.02535 1.28637 1.00514 0.83921 0.55460 1.93448 1.88463 1.35534 1.38776 1.93466 1.88248 1.42630 1.34536 1.21764 0.96753 1.04341 0.86596 1.17595 1.02083 0.93538 0.90524 1.20976 0.96947 1.01279 0.90153 1.21203 0.99459 0.94650 0.98582 0.87072 0.91759 0.94669 0.94657 0.91870 0.86877 0.72725 0.78822 0.75310 0.79688 0.83145 0.83495 0.80891 0.82848 0.86251 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.11 -3.79 8.28 71.98 0.60 -3.20 16 2 C -0.15 -6.36 0.79 -53.67 -0.04 -6.41 16 3 C -0.11 -3.71 8.29 71.98 0.60 -3.11 16 4 C 0.48 30.39 6.71 71.23 0.48 30.87 16 5 O -0.71 -51.93 15.07 26.44 0.40 -51.53 16 6 O -0.74 -51.27 17.67 19.07 0.34 -50.93 16 7 C 0.52 20.38 6.31 87.66 0.55 20.94 16 8 O -0.52 -26.28 11.56 20.41 0.24 -26.04 16 9 N -0.66 -15.03 5.09 -303.58 -1.55 -16.58 16 10 C 0.17 3.50 6.28 38.24 0.24 3.74 16 11 C -0.11 -1.18 9.69 22.67 0.22 -0.96 16 12 C -0.03 -0.34 5.74 -21.25 -0.12 -0.46 16 13 C -0.01 -0.03 9.73 22.31 0.22 0.18 16 14 C -0.12 -1.33 9.65 22.23 0.21 -1.12 16 15 C 0.32 6.70 9.78 22.86 0.22 6.92 16 16 O -0.73 -25.83 17.20 -127.47 -2.19 -28.02 16 17 O -0.76 -29.00 17.19 -127.47 -2.19 -31.19 16 18 C -0.08 -1.42 9.49 22.79 0.22 -1.20 16 19 C -0.04 -0.59 5.74 -21.28 -0.12 -0.71 16 20 C -0.08 -1.49 9.74 22.33 0.22 -1.27 16 21 C -0.12 -3.04 8.58 22.16 0.19 -2.85 16 22 H 0.11 2.16 7.47 -2.39 -0.02 2.15 16 23 H 0.06 2.26 8.09 -2.39 -0.02 2.24 16 24 H 0.03 1.26 8.14 -2.39 -0.02 1.24 16 25 H 0.03 1.26 8.14 -2.39 -0.02 1.24 16 26 H 0.06 2.21 8.09 -2.39 -0.02 2.19 16 27 H 0.11 2.13 7.67 -2.39 -0.02 2.11 16 28 H 0.43 5.56 7.67 -92.71 -0.71 4.85 16 29 H 0.19 0.15 8.06 -2.91 -0.02 0.13 16 30 H 0.23 -1.39 8.06 -2.91 -0.02 -1.42 16 31 H 0.19 1.89 7.73 -2.91 -0.02 1.87 16 32 H 0.33 10.39 8.90 -74.06 -0.66 9.73 16 33 H 0.33 11.09 8.90 -74.06 -0.66 10.43 16 34 H 0.17 3.42 7.73 -2.91 -0.02 3.40 16 35 H 0.15 2.61 8.06 -2.91 -0.02 2.58 16 36 H 0.12 4.05 6.18 -2.91 -0.02 4.03 16 Total: -1.00 -112.61 317.48 -3.56 -116.17 By element: Atomic # 1 Polarization: 49.04 SS G_CDS: -2.28 Total: 46.77 kcal Atomic # 6 Polarization: 37.69 SS G_CDS: 3.68 Total: 41.36 kcal Atomic # 7 Polarization: -15.03 SS G_CDS: -1.55 Total: -16.58 kcal Atomic # 8 Polarization: -184.31 SS G_CDS: -3.41 Total: -187.72 kcal Total: -112.61 -3.56 -116.17 kcal The number of atoms in the molecule is 36 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. REAL300009850678.mol2 37 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 69.345 kcal (2) G-P(sol) polarization free energy of solvation -112.609 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -43.264 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.559 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.168 kcal (6) G-S(sol) free energy of system = (1) + (5) -46.823 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.90 seconds