Wall clock time and date at job start Mon Jan 13 2020 22:43:07 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 N 1.46500 * 1 3 3 N 1.39924 * 125.83736 * 2 1 4 4 C 1.30737 * 109.15970 * 180.27549 * 3 2 1 5 5 C 1.40669 * 108.33423 * 359.74221 * 4 3 2 6 6 C 1.47440 * 126.44976 * 180.02562 * 5 4 3 7 7 O 1.22304 * 119.99914 * 359.97438 * 6 5 4 8 8 O 1.22300 * 120.00195 * 179.97438 * 6 5 4 9 9 C 1.35154 * 125.83290 * 179.81815 * 2 1 3 10 10 C 1.47579 * 126.46635 * 359.97438 * 9 2 1 11 11 O 1.21569 * 119.99916 * 99.18308 * 10 9 2 12 12 N 1.34779 * 120.00257 * 279.18480 * 10 9 2 13 13 C 1.47530 * 125.65541 * 354.82347 * 12 10 9 14 14 C 1.55141 * 104.99448 * 203.90923 * 13 12 10 15 15 C 1.53944 * 101.42432 * 324.25445 * 14 13 12 16 16 C 1.52497 * 115.78744 * 264.92590 * 15 14 13 17 17 C 1.54018 * 86.68005 * 217.22360 * 16 15 14 18 18 C 1.53002 * 113.57574 * 139.07822 * 17 16 15 19 Xx 1.57002 * 109.47339 * 176.40844 * 18 17 16 20 19 O 1.42000 * 119.99753 * 270.00048 * 19 18 17 21 20 O 1.42003 * 120.00079 * 89.99795 * 19 18 17 22 21 C 1.52658 * 115.85718 * 163.34352 * 15 14 13 23 22 C 1.47332 * 125.66205 * 174.80486 * 12 10 9 24 23 H 1.09001 * 109.47598 * 275.10932 * 1 2 3 25 24 H 1.09002 * 109.46656 * 35.11552 * 1 2 3 26 25 H 1.09004 * 109.46839 * 155.10798 * 1 2 3 27 26 H 1.07997 * 125.83477 * 179.77963 * 4 3 2 28 27 H 1.09000 * 110.34042 * 322.78994 * 13 12 10 29 28 H 1.08999 * 110.33946 * 85.02844 * 13 12 10 30 29 H 1.09004 * 111.03122 * 206.21523 * 14 13 12 31 30 H 1.08997 * 111.03101 * 82.29577 * 14 13 12 32 31 H 1.09000 * 113.68180 * 102.77733 * 16 15 14 33 32 H 1.09006 * 113.76782 * 331.67737 * 16 15 14 34 33 H 1.09000 * 113.57368 * 269.77947 * 17 16 15 35 34 H 1.09003 * 109.47206 * 296.40707 * 18 17 16 36 35 H 1.09005 * 109.46952 * 56.40531 * 18 17 16 37 36 H 0.96702 * 113.99732 * 179.97438 * 20 19 18 38 37 H 0.96696 * 113.99866 * 180.02562 * 21 19 18 39 38 H 1.08994 * 113.67922 * 28.29005 * 22 15 14 40 39 H 1.09008 * 113.72399 * 257.13778 * 22 15 14 41 40 H 1.09009 * 109.97671 * 58.70476 * 23 12 10 42 41 H 1.09003 * 110.01168 * 297.44294 * 23 12 10 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 7 1.4650 0.0000 0.0000 3 7 2.2842 1.1343 0.0000 4 6 3.5366 0.7592 -0.0059 5 6 3.5773 -0.6470 -0.0040 6 6 4.7881 -1.4883 -0.0085 7 8 5.8946 -0.9674 -0.0150 8 8 4.6860 -2.7070 -0.0058 9 6 2.2562 -1.0957 0.0035 10 6 1.8075 -2.5016 0.0085 11 8 1.7824 -3.1353 -1.0287 12 7 1.4255 -3.0831 1.1628 13 6 1.5073 -2.4705 2.5025 14 6 1.5559 -3.6672 3.4887 15 6 0.6254 -4.6755 2.7906 16 6 -0.8260 -4.6732 3.2588 17 6 -0.7929 -6.2024 3.0782 18 6 -1.5083 -6.9661 4.1944 19 8 -2.5568 -9.0772 3.1200 20 8 -0.4249 -9.3157 4.3231 21 6 0.7335 -6.1217 3.2674 22 6 0.8567 -4.4356 1.2962 23 1 -0.3634 0.0915 1.0236 24 1 -0.3633 0.8407 -0.5912 25 1 -0.3633 -0.9322 -0.4326 26 1 4.3935 1.4164 -0.0108 27 1 2.4131 -1.8705 2.5901 28 1 0.6263 -1.8579 2.6934 29 1 1.1641 -3.3848 4.4659 30 1 2.5679 -4.0628 3.5742 31 1 -1.5060 -4.1661 2.5744 32 1 -0.9530 -4.3575 4.2944 33 1 -1.0921 -6.5303 2.0827 34 1 -0.9959 -6.7912 5.1405 35 1 -2.5388 -6.6186 4.2697 36 1 -2.4616 -10.0277 2.9697 37 1 -0.5049 -10.2465 4.0739 38 1 1.0517 -6.2178 4.3054 39 1 1.2933 -6.7663 2.5895 40 1 1.5562 -5.1741 0.9044 41 1 -0.0894 -4.4971 0.7584 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 REAL300009850845.mol2 42 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 22:43:07 Heat of formation + Delta-G solvation = -20.635606 kcal Electronic energy + Delta-G solvation = -28340.090509 eV Core-core repulsion = 24069.236337 eV Total energy + Delta-G solvation = -4270.854172 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.155 amu Computer time = 1.15 seconds Orbital eigenvalues (eV) -42.56466 -41.80981 -39.98666 -39.20188 -37.27257 -34.91963 -34.32620 -32.82440 -32.50984 -32.18888 -31.37529 -30.38076 -28.14561 -27.69200 -27.02731 -25.09212 -23.84354 -22.75783 -21.76596 -21.02438 -19.90635 -19.57653 -18.53698 -17.79258 -17.09107 -16.73778 -16.53864 -16.39998 -16.09748 -15.52251 -15.43448 -15.37229 -15.32704 -15.26862 -15.16336 -14.67558 -14.39546 -14.30746 -13.94578 -13.66061 -13.62402 -13.55115 -13.41692 -13.17160 -12.77129 -12.23591 -12.18984 -11.94325 -11.50858 -11.41535 -11.35660 -10.93656 -10.84423 -10.53702 -10.39872 -10.27726 -9.91804 -9.89457 -9.85556 -9.63810 -6.33342 -1.83362 0.24589 0.97793 1.27901 1.31353 2.01220 2.75653 3.02352 3.08512 3.17480 3.32001 3.38281 3.45922 3.54265 3.57678 3.66357 3.91054 4.12294 4.13226 4.19057 4.30049 4.33288 4.37479 4.44714 4.52950 4.55846 4.60462 4.64467 4.66556 4.72599 4.80590 4.87475 4.92335 5.00880 5.16145 5.19753 5.25435 5.37950 5.70802 6.14235 6.38957 6.60442 6.77574 6.79935 7.90270 8.31022 Molecular weight = 309.16amu Principal moments of inertia in cm(-1) A = 0.020780 B = 0.003694 C = 0.003449 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1347.096813 B = 7578.912417 C = 8117.428283 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.085 3.915 2 N -0.336 5.336 3 N -0.284 5.284 4 C 0.078 3.922 5 C -0.289 4.289 6 C 0.532 3.468 7 O -0.728 6.728 8 O -0.722 6.722 9 C 0.076 3.924 10 C 0.619 3.381 11 O -0.564 6.564 12 N -0.603 5.603 13 C 0.090 3.910 14 C -0.105 4.105 15 C -0.090 4.090 16 C -0.049 4.049 17 C -0.179 4.179 18 C 0.407 3.593 19 O -0.790 6.790 20 O -0.766 6.766 21 C -0.122 4.122 22 C 0.123 3.877 23 H 0.117 0.883 24 H 0.114 0.886 25 H 0.089 0.911 26 H 0.202 0.798 27 H 0.039 0.961 28 H 0.115 0.885 29 H 0.146 0.854 30 H 0.057 0.943 31 H 0.120 0.880 32 H 0.161 0.839 33 H 0.124 0.876 34 H 0.186 0.814 35 H 0.189 0.811 36 H 0.323 0.677 37 H 0.325 0.675 38 H 0.128 0.872 39 H 0.053 0.947 40 H 0.038 0.962 41 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -23.577 2.167 15.952 28.549 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 -0.053 4.053 2 N -0.120 5.120 3 N -0.108 5.108 4 C -0.105 4.105 5 C -0.304 4.304 6 C 0.371 3.629 7 O -0.647 6.647 8 O -0.639 6.639 9 C -0.058 4.058 10 C 0.404 3.596 11 O -0.441 6.441 12 N -0.336 5.336 13 C -0.032 4.032 14 C -0.142 4.142 15 C -0.091 4.091 16 C -0.085 4.085 17 C -0.197 4.197 18 C 0.369 3.631 19 O -0.622 6.622 20 O -0.598 6.598 21 C -0.159 4.159 22 C 0.001 3.999 23 H 0.136 0.864 24 H 0.132 0.868 25 H 0.108 0.892 26 H 0.218 0.782 27 H 0.057 0.943 28 H 0.133 0.867 29 H 0.164 0.836 30 H 0.076 0.924 31 H 0.138 0.862 32 H 0.179 0.821 33 H 0.142 0.858 34 H 0.203 0.797 35 H 0.207 0.793 36 H 0.156 0.844 37 H 0.159 0.841 38 H 0.146 0.854 39 H 0.072 0.928 40 H 0.057 0.943 41 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -24.214 4.169 15.658 29.136 hybrid contribution 1.728 -2.680 -1.417 3.489 sum -22.487 1.489 14.241 26.658 Atomic orbital electron populations 1.22473 0.70502 1.05802 1.06539 1.48863 1.08096 1.01174 1.53872 1.77032 1.01371 1.06791 1.25585 1.24021 0.95435 0.93479 0.97572 1.22615 0.94996 0.96400 1.16362 1.16576 0.85548 0.85454 0.75364 1.90639 1.30896 1.79259 1.63861 1.90687 1.90917 1.19191 1.63115 1.21040 0.91574 0.89198 1.04036 1.16608 0.75493 0.84130 0.83325 1.90744 1.54618 1.64639 1.34126 1.48315 1.61574 1.17377 1.06361 1.22758 1.02412 0.97751 0.80263 1.22695 0.99932 0.92362 0.99245 1.21821 0.98383 0.96864 0.92002 1.23164 0.93496 0.84352 1.07527 1.24182 0.97453 0.95944 1.02107 1.32979 1.08365 0.22885 0.98824 1.93356 1.59523 1.24551 1.84778 1.93361 1.57883 1.26395 1.82152 1.23184 0.94623 0.93781 1.04359 1.21807 0.98466 0.82139 0.97477 0.86449 0.86792 0.89189 0.78159 0.94260 0.86727 0.83591 0.92398 0.86193 0.82139 0.85797 0.79669 0.79334 0.84366 0.84134 0.85415 0.92839 0.94344 0.88957 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 0.09 1.67 11.31 127.77 1.45 3.11 16 2 N -0.34 -11.76 4.01 -355.74 -1.43 -13.18 16 3 N -0.28 -10.96 12.50 -56.54 -0.71 -11.66 16 4 C 0.08 3.59 11.79 85.45 1.01 4.59 16 5 C -0.29 -16.04 6.16 -19.95 -0.12 -16.16 16 6 C 0.53 37.48 8.06 70.25 0.57 38.05 16 7 O -0.73 -54.76 17.82 17.76 0.32 -54.44 16 8 O -0.72 -54.70 16.69 17.78 0.30 -54.40 16 9 C 0.08 3.47 5.69 41.41 0.24 3.70 16 10 C 0.62 27.65 5.73 86.71 0.50 28.15 16 11 O -0.56 -30.08 17.44 -3.93 -0.07 -30.15 16 12 N -0.60 -19.22 3.34 -816.33 -2.73 -21.94 16 13 C 0.09 1.98 6.65 86.92 0.58 2.56 16 14 C -0.10 -1.37 6.44 31.65 0.20 -1.16 16 15 C -0.09 -0.94 0.92 -52.12 -0.05 -0.99 16 16 C -0.05 0.14 6.89 30.77 0.21 0.35 16 17 C -0.18 -0.67 4.25 -10.12 -0.04 -0.71 16 18 C 0.41 0.56 8.98 71.98 0.65 1.21 16 19 O -0.79 -25.59 17.78 -127.47 -2.27 -27.86 16 20 O -0.77 -24.53 17.78 -127.47 -2.27 -26.80 16 21 C -0.12 -1.25 6.98 30.83 0.22 -1.04 16 22 C 0.12 2.91 6.24 86.26 0.54 3.45 16 23 H 0.12 1.36 8.14 -2.39 -0.02 1.34 16 24 H 0.11 1.79 8.14 -2.39 -0.02 1.77 16 25 H 0.09 1.68 7.66 -2.38 -0.02 1.66 16 26 H 0.20 8.45 8.06 -2.91 -0.02 8.42 16 27 H 0.04 1.23 7.79 -2.39 -0.02 1.21 16 28 H 0.11 1.42 8.14 -2.39 -0.02 1.40 16 29 H 0.15 0.27 7.98 -2.38 -0.02 0.25 16 30 H 0.06 1.17 8.14 -2.39 -0.02 1.15 16 31 H 0.12 -0.54 8.03 -2.39 -0.02 -0.55 16 32 H 0.16 -2.05 7.99 -2.38 -0.02 -2.07 16 33 H 0.12 1.13 8.14 -2.39 -0.02 1.11 16 34 H 0.19 -1.41 7.88 -2.39 -0.02 -1.42 16 35 H 0.19 -1.57 8.14 -2.38 -0.02 -1.59 16 36 H 0.32 10.07 8.90 -74.06 -0.66 9.41 16 37 H 0.33 10.05 8.90 -74.06 -0.66 9.39 16 38 H 0.13 0.70 7.92 -2.39 -0.02 0.68 16 39 H 0.05 1.02 8.01 -2.38 -0.02 1.00 16 40 H 0.04 1.24 7.99 -2.38 -0.02 1.23 16 41 H 0.09 1.78 7.89 -2.39 -0.02 1.76 16 Total: -1.00 -134.62 357.30 -4.56 -139.19 By element: Atomic # 1 Polarization: 37.81 SS G_CDS: -1.65 Total: 36.16 kcal Atomic # 6 Polarization: 59.17 SS G_CDS: 5.93 Total: 65.10 kcal Atomic # 7 Polarization: -41.93 SS G_CDS: -4.86 Total: -46.79 kcal Atomic # 8 Polarization: -189.67 SS G_CDS: -3.99 Total: -193.66 kcal Total: -134.62 -4.56 -139.19 kcal The number of atoms in the molecule is 41 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. REAL300009850845.mol2 42 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 118.552 kcal (2) G-P(sol) polarization free energy of solvation -134.625 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -16.073 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.563 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -139.188 kcal (6) G-S(sol) free energy of system = (1) + (5) -20.636 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.15 seconds