Wall clock time and date at job start Mon Jan 13 2020 17:51:31 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 1.21279 * 1 3 3 C 1.50699 * 120.00421 * 2 1 4 4 C 1.53001 * 109.46744 * 0.02562 * 3 2 1 5 5 O 1.42664 * 109.49929 * 294.88926 * 4 3 2 6 Xx 1.42108 * 108.79534 * 240.01505 * 5 4 3 7 6 O 1.41997 * 126.47878 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04171 * 0.02562 * 6 5 4 9 8 C 1.39053 * 132.97554 * 179.97438 * 8 6 5 10 9 C 1.38115 * 119.70818 * 180.02562 * 9 8 6 11 10 C 1.38346 * 120.05756 * 359.97352 * 10 9 8 12 11 C 1.38407 * 120.38415 * 0.02562 * 11 10 9 13 12 C 1.37938 * 120.07244 * 0.02562 * 12 11 10 14 13 N 1.34779 * 119.99686 * 180.02562 * 2 1 3 15 14 C 1.39939 * 120.00308 * 5.27640 * 14 2 1 16 15 C 1.38918 * 120.01310 * 213.35701 * 15 14 2 17 16 C 1.38212 * 120.16398 * 179.97438 * 16 15 14 18 17 C 1.38055 * 120.19140 * 359.74195 * 17 16 15 19 18 C 1.39349 * 120.02104 * 0.51017 * 18 17 16 20 19 C 1.48491 * 120.08113 * 179.76598 * 19 18 17 21 20 N 1.32850 * 126.65717 * 359.72451 * 20 19 18 22 21 N 1.28922 * 107.54919 * 179.97438 * 21 20 19 23 22 N 1.28733 * 109.11152 * 359.97438 * 22 21 20 24 23 N 1.28929 * 109.10707 * 0.02562 * 23 22 21 25 24 C 1.38699 * 120.01396 * 33.32689 * 15 14 2 26 25 H 1.09001 * 109.46940 * 120.00008 * 3 2 1 27 26 H 1.08999 * 109.47058 * 240.00150 * 3 2 1 28 27 H 1.08996 * 109.50168 * 54.92577 * 4 3 2 29 28 H 0.96700 * 113.99616 * 0.04075 * 7 6 5 30 29 H 1.07997 * 120.14649 * 359.97438 * 9 8 6 31 30 H 1.07997 * 119.96561 * 179.97438 * 10 9 8 32 31 H 1.07998 * 119.80616 * 180.02562 * 11 10 9 33 32 H 1.08002 * 119.96813 * 179.97438 * 12 11 10 34 33 H 0.97006 * 120.00229 * 185.27206 * 14 2 1 35 34 H 1.08001 * 119.92189 * 359.97438 * 16 15 14 36 35 H 1.07998 * 119.90285 * 180.02562 * 17 16 15 37 36 H 1.07999 * 119.98696 * 180.27754 * 18 17 16 38 37 H 1.08005 * 120.09205 * 0.05231 * 25 15 14 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 1.9664 1.3050 0.0000 4 6 0.9721 2.4680 0.0006 5 8 0.2320 2.4624 -1.2190 6 8 -0.0952 4.0796 -3.1459 7 6 1.4352 4.5359 -1.0052 8 6 2.0006 5.7979 -1.1518 9 6 2.8456 6.2871 -0.1750 10 6 3.1266 5.5237 0.9440 11 6 2.5655 4.2672 1.0932 12 6 1.7210 3.7678 0.1236 13 7 1.8866 -1.1673 -0.0005 14 6 1.1914 -2.3765 -0.1125 15 6 1.6618 -3.5112 0.5365 16 6 0.9773 -4.7070 0.4284 17 6 -0.1803 -4.7792 -0.3205 18 6 -0.6563 -3.6472 -0.9791 19 6 -1.8983 -3.7246 -1.7892 20 7 -2.6546 -4.7999 -1.9807 21 7 -3.6371 -4.4539 -2.7404 22 7 -3.5255 -3.2047 -3.0310 23 7 -2.4695 -2.7318 -2.4623 24 6 0.0320 -2.4426 -0.8710 25 1 2.5930 1.3627 0.8900 26 1 2.5930 1.3627 -0.8900 27 1 0.2873 2.3607 0.8417 28 1 -0.6777 3.4168 -3.5415 29 1 1.7806 6.3924 -2.0262 30 1 3.2872 7.2665 -0.2849 31 1 3.7875 5.9104 1.7056 32 1 2.7898 3.6768 1.9693 33 1 2.8536 -1.1692 0.0767 34 1 2.5646 -3.4588 1.1269 35 1 1.3465 -5.5864 0.9351 36 1 -0.7149 -5.7143 -0.3990 37 1 -0.3352 -1.5617 -1.3766 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 REAL300019650445.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 17:51:31 Heat of formation + Delta-G solvation = 155.382678 kcal Electronic energy + Delta-G solvation = -27327.486000 eV Core-core repulsion = 23112.495511 eV Total energy + Delta-G solvation = -4214.990489 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 = 11.55 seconds Orbital eigenvalues (eV) -43.47944 -41.65457 -40.92692 -39.50099 -36.89338 -35.92767 -33.32909 -33.12424 -32.79925 -32.60138 -31.83223 -31.74249 -30.48570 -29.74621 -25.81542 -24.75348 -24.09561 -23.52164 -22.77053 -22.06545 -21.63572 -21.11169 -18.80514 -18.39284 -17.44790 -17.22664 -17.10105 -16.58584 -16.51738 -16.23083 -15.95798 -15.78622 -15.38378 -15.28058 -15.18446 -14.77830 -14.52092 -14.27470 -14.13870 -14.04617 -13.83577 -13.67498 -12.92143 -12.86103 -12.59983 -12.46907 -12.43699 -11.68012 -11.40453 -11.11408 -11.04979 -10.99244 -10.91202 -10.85798 -10.73542 -10.67180 -10.33538 -9.82860 -9.39559 -9.01809 -6.86033 -2.81548 -0.58355 -0.30459 0.11704 0.36607 1.57612 1.94272 1.97886 2.11931 2.13587 2.77831 2.85408 3.02853 3.36743 3.37348 3.58226 3.73326 3.82671 3.89332 4.00311 4.06279 4.20551 4.26642 4.32999 4.38843 4.42646 4.55651 4.59865 4.70489 4.74625 4.93115 4.95227 4.96068 5.02002 5.25926 5.32188 5.38700 5.41671 5.42877 5.43972 5.74840 5.82290 6.03471 6.10987 6.41124 6.46629 7.22964 8.80044 Molecular weight = 323.12amu Principal moments of inertia in cm(-1) A = 0.016161 B = 0.003155 C = 0.002692 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1732.108214 B = 8872.361073 C =10397.422468 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.563 6.563 2 C 0.497 3.503 3 C -0.140 4.140 4 C 0.105 3.895 5 O -0.462 6.462 6 O -0.798 6.798 7 C 0.258 3.742 8 C -0.121 4.121 9 C -0.044 4.044 10 C -0.065 4.065 11 C -0.055 4.055 12 C -0.074 4.074 13 N -0.654 5.654 14 C 0.141 3.859 15 C -0.121 4.121 16 C -0.084 4.084 17 C -0.124 4.124 18 C 0.005 3.995 19 C 0.090 3.910 20 N -0.385 5.385 21 N -0.209 5.209 22 N -0.217 5.217 23 N -0.400 5.400 24 C -0.126 4.126 25 H 0.172 0.828 26 H 0.113 0.887 27 H 0.106 0.894 28 H 0.320 0.680 29 H 0.174 0.826 30 H 0.218 0.782 31 H 0.218 0.782 32 H 0.216 0.784 33 H 0.435 0.565 34 H 0.186 0.814 35 H 0.179 0.821 36 H 0.121 0.879 37 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 34.270 23.427 21.717 46.850 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 -0.440 6.440 2 C 0.286 3.714 3 C -0.180 4.180 4 C 0.041 3.959 5 O -0.409 6.409 6 O -0.627 6.627 7 C 0.251 3.749 8 C -0.139 4.139 9 C -0.061 4.061 10 C -0.082 4.082 11 C -0.072 4.072 12 C -0.075 4.075 13 N -0.303 5.303 14 C 0.046 3.954 15 C -0.142 4.142 16 C -0.102 4.102 17 C -0.145 4.145 18 C 0.001 3.999 19 C -0.190 4.190 20 N -0.249 5.249 21 N -0.200 5.200 22 N -0.208 5.208 23 N -0.264 5.264 24 C -0.149 4.149 25 H 0.189 0.811 26 H 0.131 0.869 27 H 0.122 0.878 28 H 0.152 0.848 29 H 0.192 0.808 30 H 0.234 0.766 31 H 0.235 0.765 32 H 0.232 0.768 33 H 0.276 0.724 34 H 0.204 0.796 35 H 0.196 0.804 36 H 0.139 0.861 37 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges 32.775 23.964 21.149 45.779 hybrid contribution -1.736 -1.064 -1.866 2.761 sum 31.039 22.900 19.284 43.124 Atomic orbital electron populations 1.90872 1.17157 1.87828 1.48118 1.21640 0.88113 0.86963 0.74659 1.22343 0.98728 0.88375 1.08508 1.20574 0.93042 0.89770 0.92512 1.95236 1.56954 1.59700 1.29014 1.93316 1.69819 1.43602 1.55936 1.30113 0.82286 0.92264 0.70267 1.22332 0.96480 0.90893 1.04167 1.22092 0.92655 1.02531 0.88799 1.22391 0.96629 0.91153 0.97987 1.21800 0.91525 0.97379 0.96458 1.22321 0.99444 0.95009 0.90718 1.43300 1.11429 1.02712 1.72830 1.17635 0.93168 0.87851 0.96701 1.21358 1.02849 0.90267 0.99722 1.21310 0.92528 0.99396 0.96975 1.21287 0.98291 0.96623 0.98286 1.17659 0.90183 0.95411 0.96683 1.24678 1.00939 0.88413 1.04925 1.74732 1.04143 1.28347 1.17709 1.77787 1.19150 1.08461 1.14613 1.77867 1.14475 1.05275 1.23196 1.74909 1.06535 1.30731 1.14254 1.20915 0.97473 0.96280 1.00265 0.81087 0.86894 0.87753 0.84815 0.80841 0.76585 0.76523 0.76764 0.72414 0.79642 0.80414 0.86131 0.89143 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 159. 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 -26.82 13.11 10.69 0.14 -26.68 16 2 C 0.50 15.63 7.45 87.66 0.65 16.28 16 3 C -0.14 -2.53 5.39 29.85 0.16 -2.37 16 4 C 0.10 2.69 3.12 29.79 0.09 2.79 16 5 O -0.46 -20.97 13.93 -121.96 -1.70 -22.67 16 6 O -0.80 -41.91 18.54 -128.58 -2.38 -44.30 16 7 C 0.26 5.16 10.28 22.77 0.23 5.39 16 8 C -0.12 -0.91 10.09 22.44 0.23 -0.69 16 9 C -0.04 0.24 10.04 22.27 0.22 0.47 16 10 C -0.06 0.59 10.04 22.34 0.22 0.82 16 11 C -0.05 0.18 10.04 22.24 0.22 0.40 16 12 C -0.07 -0.90 5.56 -19.69 -0.11 -1.01 16 13 N -0.65 -16.37 5.34 -303.59 -1.62 -17.99 16 14 C 0.14 4.82 6.28 38.12 0.24 5.06 16 15 C -0.12 -2.99 9.95 22.43 0.22 -2.76 16 16 C -0.08 -2.36 10.03 22.22 0.22 -2.13 16 17 C -0.12 -5.21 9.70 22.49 0.22 -4.99 16 18 C 0.00 0.24 5.87 -20.05 -0.12 0.13 16 19 C 0.09 6.02 7.93 137.44 1.09 7.11 16 20 N -0.38 -26.33 12.15 -52.22 -0.63 -26.97 16 21 N -0.21 -14.99 13.45 37.02 0.50 -14.49 16 22 N -0.22 -16.06 13.45 37.02 0.50 -15.56 16 23 N -0.40 -29.35 12.15 -52.22 -0.63 -29.99 16 24 C -0.13 -6.33 8.30 22.60 0.19 -6.14 16 25 H 0.17 0.47 8.14 -2.39 -0.02 0.45 16 26 H 0.11 1.89 8.14 -2.39 -0.02 1.87 16 27 H 0.11 2.83 7.95 -2.39 -0.02 2.81 16 28 H 0.32 17.21 9.30 -74.06 -0.69 16.52 16 29 H 0.17 1.39 8.06 -2.91 -0.02 1.37 16 30 H 0.22 -3.03 8.06 -2.91 -0.02 -3.06 16 31 H 0.22 -4.03 8.06 -2.91 -0.02 -4.06 16 32 H 0.22 -2.48 8.06 -2.91 -0.02 -2.51 16 33 H 0.43 5.28 8.82 -92.70 -0.82 4.46 16 34 H 0.19 2.24 8.06 -2.91 -0.02 2.22 16 35 H 0.18 3.16 8.06 -2.91 -0.02 3.14 16 36 H 0.12 5.18 7.88 -2.91 -0.02 5.16 16 37 H 0.09 5.47 6.24 -2.91 -0.02 5.45 16 Total: -1.00 -142.87 337.02 -3.59 -146.46 By element: Atomic # 1 Polarization: 35.58 SS G_CDS: -1.75 Total: 33.83 kcal Atomic # 6 Polarization: 14.36 SS G_CDS: 3.99 Total: 18.35 kcal Atomic # 7 Polarization: -103.11 SS G_CDS: -1.89 Total: -105.00 kcal Atomic # 8 Polarization: -89.70 SS G_CDS: -3.94 Total: -93.64 kcal Total: -142.87 -3.59 -146.46 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. REAL300019650445.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 301.842 kcal (2) G-P(sol) polarization free energy of solvation -142.869 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 158.973 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.591 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -146.459 kcal (6) G-S(sol) free energy of system = (1) + (5) 155.383 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.55 seconds