Wall clock time and date at job start Mon Jan 13 2020 22:42:30 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 1.22264 * 1 3 3 O 1.22261 * 119.99921 * 2 1 4 4 C 1.47754 * 120.00109 * 180.02562 * 2 1 3 5 5 C 1.39948 * 120.47705 * 359.97438 * 4 2 1 6 6 C 1.38498 * 118.34271 * 179.97438 * 5 4 2 7 7 C 1.39245 * 119.20347 * 0.02562 * 6 5 4 8 8 C 1.48397 * 119.55494 * 179.97438 * 7 6 5 9 9 O 1.21476 * 119.99831 * 359.97438 * 8 7 6 10 10 N 1.34773 * 119.99686 * 180.02562 * 8 7 6 11 11 C 1.47533 * 125.66096 * 359.96825 * 10 8 7 12 12 C 1.55140 * 104.99489 * 203.95075 * 11 10 8 13 13 C 1.53949 * 101.42579 * 324.25884 * 12 11 10 14 14 C 1.52502 * 115.78268 * 264.92010 * 13 12 11 15 15 C 1.54016 * 86.68039 * 217.22358 * 14 13 12 16 16 C 1.53000 * 113.57174 * 139.07973 * 15 14 13 17 Xx 1.57000 * 109.46844 * 176.41083 * 16 15 14 18 17 O 1.42010 * 119.99867 * 269.99995 * 17 16 15 19 18 O 1.41997 * 120.00475 * 90.00188 * 17 16 15 20 19 C 1.52656 * 115.85673 * 163.34396 * 13 12 11 21 20 C 1.47346 * 125.65710 * 180.02562 * 10 8 7 22 21 N 1.32734 * 120.88913 * 0.24939 * 7 6 5 23 22 C 1.31398 * 121.81854 * 359.47688 * 22 7 6 24 23 H 1.08000 * 120.82528 * 359.96180 * 5 4 2 25 24 H 1.07998 * 120.39730 * 179.97438 * 6 5 4 26 25 H 1.08999 * 110.33834 * 322.83144 * 11 10 8 27 26 H 1.09003 * 110.33104 * 85.07460 * 11 10 8 28 27 H 1.08998 * 111.03138 * 206.22118 * 12 11 10 29 28 H 1.09005 * 111.03076 * 82.29584 * 12 11 10 30 29 H 1.09002 * 113.67730 * 102.78272 * 14 13 12 31 30 H 1.09002 * 113.76982 * 331.68644 * 14 13 12 32 31 H 1.08998 * 113.57483 * 269.78456 * 15 14 13 33 32 H 1.09002 * 109.47398 * 296.41083 * 16 15 14 34 33 H 1.09001 * 109.47194 * 56.41263 * 16 15 14 35 34 H 0.96698 * 113.99746 * 179.97438 * 18 17 16 36 35 H 0.96694 * 114.00576 * 179.97438 * 19 17 16 37 36 H 1.09005 * 113.67894 * 28.28861 * 20 13 12 38 37 H 1.09006 * 113.72631 * 257.13346 * 20 13 12 39 38 H 1.08996 * 109.97893 * 58.65740 * 21 10 8 40 39 H 1.09004 * 109.96946 * 297.38072 * 21 10 8 41 40 H 1.07994 * 119.65263 * 180.27260 * 23 22 7 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9614 -1.2796 -0.0006 5 6 1.2718 -2.4974 -0.0006 6 6 2.0085 -3.6701 -0.0017 7 6 3.3992 -3.5989 -0.0022 8 6 4.1962 -4.8507 -0.0028 9 8 3.6350 -5.9280 -0.0023 10 7 5.5427 -4.7921 -0.0027 11 6 6.3499 -3.5572 -0.0028 12 6 7.7159 -3.9706 -0.6111 13 6 7.8790 -5.3963 -0.0537 14 6 8.6972 -5.5181 1.2275 15 6 9.2499 -6.8317 0.6435 16 6 10.7481 -7.0261 0.8852 17 8 11.1466 -9.5688 1.1803 18 8 11.6310 -8.5574 -1.0087 19 6 8.9190 -6.2691 -0.7516 20 6 6.4528 -5.9509 -0.0038 21 7 4.0214 -2.4265 0.0033 22 6 3.3600 -1.2911 -0.0007 23 1 0.1921 -2.5219 0.0005 24 1 1.5104 -4.6284 -0.0013 25 1 5.8755 -2.7946 -0.6204 26 1 6.4836 -3.1921 1.0155 27 1 8.5147 -3.3186 -0.2578 28 1 7.6726 -3.9789 -1.7003 29 1 8.0910 -5.6578 2.1225 30 1 9.4509 -4.7391 1.3432 31 1 8.6612 -7.7092 0.9106 32 1 11.3040 -6.2425 0.3703 33 1 10.9534 -6.9745 1.9545 34 1 11.4363 -10.3864 0.7531 35 1 11.8817 -9.4580 -1.2558 36 1 9.7354 -5.7031 -1.2004 37 1 8.4890 -7.0060 -1.4301 38 1 6.2638 -6.5721 -0.8793 39 1 6.3122 -6.5355 0.9054 40 1 3.9020 -0.3570 -0.0005 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850843.mol2 41 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 22:42:30 Heat of formation + Delta-G solvation = -56.622956 kcal Electronic energy + Delta-G solvation = -26511.605677 eV Core-core repulsion = 22331.928366 eV Total energy + Delta-G solvation = -4179.677311 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.145 amu Computer time = 2.67 seconds Orbital eigenvalues (eV) -42.17258 -41.39169 -40.07557 -39.07466 -37.25356 -35.15727 -33.68175 -32.82200 -32.64702 -32.19660 -31.92859 -30.28259 -28.04349 -27.02308 -25.95357 -24.59125 -24.22270 -21.74072 -21.44805 -20.89578 -19.67220 -18.51062 -18.00787 -17.37095 -17.16554 -16.79554 -16.59176 -15.96260 -15.69201 -15.52487 -15.48610 -15.35977 -15.30303 -15.24247 -14.68652 -14.56551 -14.29439 -14.22720 -14.04602 -13.65379 -13.49345 -13.24630 -13.05271 -12.74988 -12.14181 -11.90306 -11.59510 -11.36464 -11.31530 -10.99224 -10.95071 -10.84583 -10.70765 -10.55529 -10.42470 -10.29794 -9.92056 -9.89103 -9.70171 -6.33820 -1.86416 -0.65849 0.08713 1.45195 1.71494 2.54383 2.76699 2.87816 3.06542 3.11557 3.33145 3.41054 3.42288 3.53241 3.63881 3.77015 3.77559 3.90394 3.91622 3.95528 4.18692 4.25756 4.37269 4.38924 4.58911 4.61437 4.66041 4.71605 4.79865 4.86080 4.91394 4.96252 5.03926 5.11363 5.16376 5.22346 5.29815 5.32679 5.54378 6.23875 6.47202 6.60233 6.77873 6.91361 7.73398 8.08849 Molecular weight = 306.14amu Principal moments of inertia in cm(-1) A = 0.033677 B = 0.002754 C = 0.002626 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 831.235427 B =10164.293731 C =10661.425362 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.510 3.490 3 O -0.711 6.711 4 C -0.192 4.192 5 C -0.046 4.046 6 C -0.118 4.118 7 C 0.068 3.932 8 C 0.587 3.413 9 O -0.566 6.566 10 N -0.597 5.597 11 C 0.091 3.909 12 C -0.109 4.109 13 C -0.091 4.091 14 C -0.062 4.062 15 C -0.181 4.181 16 C 0.405 3.595 17 O -0.795 6.795 18 O -0.761 6.761 19 C -0.113 4.113 20 C 0.121 3.879 21 N -0.444 5.444 22 C 0.135 3.865 23 H 0.143 0.857 24 H 0.163 0.837 25 H 0.091 0.909 26 H 0.081 0.919 27 H 0.128 0.872 28 H 0.078 0.922 29 H 0.105 0.895 30 H 0.152 0.848 31 H 0.124 0.876 32 H 0.187 0.813 33 H 0.181 0.819 34 H 0.323 0.677 35 H 0.326 0.674 36 H 0.126 0.874 37 H 0.065 0.935 38 H 0.063 0.937 39 H 0.075 0.925 40 H 0.175 0.825 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.443 -11.601 3.093 26.339 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 -0.636 6.636 2 C 0.348 3.652 3 O -0.629 6.629 4 C -0.197 4.197 5 C -0.072 4.072 6 C -0.138 4.138 7 C -0.070 4.070 8 C 0.374 3.626 9 O -0.446 6.446 10 N -0.328 5.328 11 C -0.031 4.031 12 C -0.147 4.147 13 C -0.092 4.092 14 C -0.099 4.099 15 C -0.199 4.199 16 C 0.368 3.632 17 O -0.626 6.626 18 O -0.593 6.593 19 C -0.150 4.150 20 C 0.000 4.000 21 N -0.155 5.155 22 C -0.024 4.024 23 H 0.161 0.839 24 H 0.180 0.820 25 H 0.109 0.891 26 H 0.099 0.901 27 H 0.146 0.854 28 H 0.096 0.904 29 H 0.124 0.876 30 H 0.169 0.831 31 H 0.142 0.858 32 H 0.204 0.796 33 H 0.198 0.802 34 H 0.156 0.844 35 H 0.160 0.840 36 H 0.144 0.856 37 H 0.084 0.916 38 H 0.082 0.918 39 H 0.094 0.906 40 H 0.192 0.808 Dipole moment (debyes) X Y Z Total from point charges 23.345 -10.421 3.661 25.826 hybrid contribution -1.266 -1.830 -0.829 2.375 sum 22.079 -12.251 2.831 25.408 Atomic orbital electron populations 1.90690 1.19099 1.91097 1.62745 1.17186 0.85765 0.86259 0.76002 1.90681 1.74119 1.35555 1.62529 1.23231 0.97613 0.98535 1.00278 1.21926 1.01613 0.90703 0.92911 1.22119 0.93699 0.99653 0.98344 1.21285 0.91998 0.92509 1.01200 1.17474 0.81572 0.86646 0.76894 1.90744 1.71245 1.29827 1.52757 1.48396 1.03676 1.10593 1.70113 1.22966 0.90965 0.86218 1.02913 1.22766 0.96426 0.94272 1.01188 1.21813 0.91967 0.96842 0.98540 1.23172 0.98511 0.90876 0.97318 1.24209 0.93082 1.01187 1.01386 1.32990 0.93818 0.37473 0.98963 1.93369 1.91320 1.32516 1.45426 1.93358 1.92083 1.25699 1.48167 1.23134 0.98886 0.98063 0.94926 1.21787 0.87940 0.87862 1.02444 1.67856 1.38865 0.97129 1.11679 1.23092 0.90301 0.96493 0.92481 0.83920 0.81981 0.89111 0.90105 0.85423 0.90380 0.87617 0.83052 0.85799 0.79596 0.80152 0.84414 0.84018 0.85557 0.91619 0.91830 0.90641 0.80764 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 O -0.72 -49.92 17.31 17.90 0.31 -49.61 16 2 C 0.51 32.37 8.02 70.34 0.56 32.93 16 3 O -0.71 -48.27 17.27 17.91 0.31 -47.96 16 4 C -0.19 -9.41 5.89 -19.95 -0.12 -9.52 16 5 C -0.05 -1.93 9.71 22.75 0.22 -1.71 16 6 C -0.12 -4.16 9.62 22.57 0.22 -3.95 16 7 C 0.07 2.31 6.73 41.96 0.28 2.59 16 8 C 0.59 17.94 7.85 86.95 0.68 18.62 16 9 O -0.57 -20.08 16.64 -3.64 -0.06 -20.14 16 10 N -0.60 -12.93 3.34 -815.40 -2.72 -15.65 16 11 C 0.09 1.43 5.94 86.92 0.52 1.94 16 12 C -0.11 -0.65 6.44 31.65 0.20 -0.45 16 13 C -0.09 -0.43 0.92 -52.12 -0.05 -0.48 16 14 C -0.06 0.21 6.89 30.77 0.21 0.43 16 15 C -0.18 -0.18 4.25 -10.12 -0.04 -0.23 16 16 C 0.41 -0.06 8.98 71.98 0.65 0.59 16 17 O -0.79 -24.34 17.78 -127.47 -2.27 -26.60 16 18 O -0.76 -21.70 17.78 -127.47 -2.27 -23.97 16 19 C -0.11 -0.44 6.98 30.83 0.22 -0.23 16 20 C 0.12 1.81 6.23 86.25 0.54 2.34 16 21 N -0.44 -14.86 6.57 -183.78 -1.21 -16.07 16 22 C 0.14 5.47 10.76 85.15 0.92 6.39 16 23 H 0.14 6.03 7.72 -2.91 -0.02 6.00 16 24 H 0.16 5.06 7.63 -2.91 -0.02 5.04 16 25 H 0.09 1.91 5.90 -2.39 -0.01 1.90 16 26 H 0.08 1.14 8.14 -2.39 -0.02 1.12 16 27 H 0.13 -0.14 7.98 -2.39 -0.02 -0.16 16 28 H 0.08 0.63 8.14 -2.38 -0.02 0.61 16 29 H 0.11 -0.26 8.04 -2.39 -0.02 -0.28 16 30 H 0.15 -1.79 7.99 -2.39 -0.02 -1.81 16 31 H 0.12 0.77 8.14 -2.39 -0.02 0.75 16 32 H 0.19 -1.72 7.88 -2.39 -0.02 -1.73 16 33 H 0.18 -1.49 8.14 -2.39 -0.02 -1.51 16 34 H 0.32 9.40 8.90 -74.06 -0.66 8.74 16 35 H 0.33 8.94 8.90 -74.06 -0.66 8.28 16 36 H 0.13 -0.04 7.92 -2.38 -0.02 -0.06 16 37 H 0.06 0.66 8.01 -2.38 -0.02 0.64 16 38 H 0.06 1.15 7.99 -2.39 -0.02 1.13 16 39 H 0.08 1.11 7.89 -2.38 -0.02 1.09 16 40 H 0.18 6.83 7.65 -2.91 -0.02 6.80 16 Total: -1.00 -109.64 344.87 -4.53 -114.17 By element: Atomic # 1 Polarization: 38.19 SS G_CDS: -1.63 Total: 36.56 kcal Atomic # 6 Polarization: 44.27 SS G_CDS: 5.01 Total: 49.27 kcal Atomic # 7 Polarization: -27.79 SS G_CDS: -3.93 Total: -31.72 kcal Atomic # 8 Polarization: -164.30 SS G_CDS: -3.97 Total: -168.28 kcal Total: -109.64 -4.53 -114.17 kcal The number of atoms in the molecule is 40 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. REAL300009850843.mol2 41 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 57.543 kcal (2) G-P(sol) polarization free energy of solvation -109.637 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -52.094 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.529 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.166 kcal (6) G-S(sol) free energy of system = (1) + (5) -56.623 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.67 seconds