Wall clock time and date at job start Mon Jan 13 2020 18:53:35 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 1.21518 * 1 3 3 C 1.48100 * 120.00021 * 2 1 4 4 C 1.39531 * 120.02344 * 39.39432 * 3 2 1 5 5 C 1.37873 * 119.97427 * 179.97438 * 4 3 2 6 6 C 1.39338 * 120.02696 * 0.02562 * 5 4 3 7 Xx 1.57004 * 119.97650 * 179.97438 * 6 5 4 8 7 O 1.41994 * 119.99800 * 180.02562 * 7 6 5 9 8 O 1.42000 * 119.99929 * 359.97438 * 7 6 5 10 9 C 1.39332 * 120.04228 * 359.95473 * 6 5 4 11 10 C 1.37877 * 120.02651 * 0.04933 * 10 6 5 12 11 N 1.34777 * 119.99959 * 179.97438 * 2 1 3 13 12 C 1.46922 * 120.63014 * 185.43903 * 12 2 1 14 13 C 1.53189 * 108.77543 * 126.37073 * 13 12 2 15 14 C 1.53036 * 109.31463 * 54.63597 * 14 13 12 16 15 C 1.53043 * 109.53420 * 298.63489 * 15 14 13 17 16 C 1.46924 * 120.63175 * 5.16153 * 12 2 1 18 17 C 1.53006 * 109.58570 * 353.41357 * 17 12 2 19 18 C 1.50705 * 109.46866 * 80.25789 * 18 17 12 20 19 N 1.32102 * 126.54019 * 261.69480 * 19 18 17 21 20 N 1.28938 * 107.64427 * 179.87087 * 20 19 18 22 21 N 1.28783 * 108.89160 * 0.39681 * 21 20 19 23 22 N 1.28943 * 108.89398 * 359.75061 * 22 21 20 24 23 H 1.08005 * 120.00721 * 359.69852 * 4 3 2 25 24 H 1.08006 * 119.98698 * 179.97438 * 5 4 3 26 25 H 0.96701 * 114.00029 * 180.02562 * 8 7 6 27 26 H 0.96705 * 113.99581 * 180.02562 * 9 7 6 28 27 H 1.08005 * 119.98636 * 180.02562 * 10 6 5 29 28 H 1.08009 * 120.01175 * 179.97438 * 11 10 6 30 29 H 1.09005 * 109.58773 * 246.15527 * 13 12 2 31 30 H 1.09002 * 109.59009 * 6.43677 * 13 12 2 32 31 H 1.09007 * 109.50005 * 174.58615 * 14 13 12 33 32 H 1.09003 * 109.50140 * 294.64873 * 14 13 12 34 33 H 1.08996 * 109.46577 * 58.65435 * 15 14 13 35 34 H 1.09001 * 109.46081 * 178.63423 * 15 14 13 36 35 H 1.09005 * 109.49617 * 181.31619 * 16 15 14 37 36 H 1.08998 * 109.49779 * 301.37743 * 16 15 14 38 37 H 1.09000 * 109.58801 * 113.84023 * 17 12 2 39 38 H 1.08993 * 109.47116 * 200.26154 * 18 17 12 40 39 H 1.08995 * 109.47176 * 320.26544 * 18 17 12 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2826 0.0000 4 6 1.4962 2.3540 0.7667 5 6 2.1867 3.5474 0.7664 6 6 3.3426 3.6840 0.0004 7 8 5.3053 5.1835 -0.7805 8 8 3.6592 6.1339 0.7805 9 6 3.8024 2.6145 -0.7653 10 6 3.1134 1.4202 -0.7665 11 7 1.8891 -1.1672 0.0005 12 6 3.3533 -1.1862 0.1204 13 6 3.7410 -2.1064 1.2820 14 6 3.1100 -3.4842 1.0687 15 6 1.5856 -3.3509 1.0461 16 6 1.1729 -2.4451 -0.1126 17 6 -0.3353 -2.1948 -0.0534 18 6 -0.8217 -1.7358 -1.4039 19 7 -1.0420 -0.4882 -1.7783 20 7 -1.4463 -0.5131 -3.0024 21 7 -1.4934 -1.7367 -3.4012 22 7 -1.1146 -2.5049 -2.4374 23 1 0.5976 2.2499 1.3567 24 1 1.8310 4.3770 1.3595 25 1 5.7187 6.0553 -0.7160 26 1 4.2076 6.9278 0.7160 27 1 4.6987 2.7212 -1.3584 28 1 3.4699 0.5915 -1.3604 29 1 3.7908 -1.5615 -0.8048 30 1 3.7172 -0.1771 0.3136 31 1 4.8259 -2.2053 1.3214 32 1 3.3802 -1.6816 2.2188 33 1 3.4524 -3.8976 0.1201 34 1 3.4042 -4.1482 1.8815 35 1 1.1361 -4.3357 0.9175 36 1 1.2445 -2.9153 1.9852 37 1 1.4290 -2.9251 -1.0572 38 1 -0.8461 -3.1173 0.2225 39 1 -0.5472 -1.4260 0.6895 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300020214013.mol2 40 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 18:53:35 Heat of formation + Delta-G solvation = 169.390775 kcal Electronic energy + Delta-G solvation = -27423.704338 eV Core-core repulsion = 23411.150610 eV Total energy + Delta-G solvation = -4012.553728 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.147 amu Computer time = 1.84 seconds Orbital eigenvalues (eV) -43.17136 -42.02946 -40.27215 -38.27141 -34.96418 -33.92109 -33.20335 -32.88994 -32.61833 -32.57776 -31.92814 -31.30835 -28.14974 -25.96972 -24.67834 -24.31093 -23.23491 -22.74884 -22.07840 -21.10844 -20.52366 -18.37180 -17.35459 -16.82646 -16.55879 -16.45446 -16.25800 -16.01884 -15.66890 -15.56391 -15.40114 -15.21669 -14.97782 -14.62905 -14.49952 -14.32165 -14.22108 -13.92381 -13.59846 -13.36441 -12.97213 -12.79430 -12.13592 -12.01452 -11.77950 -11.57296 -11.49858 -11.34339 -11.24656 -11.03043 -10.83527 -10.70858 -10.42261 -10.34486 -10.24055 -9.93410 -9.61677 -9.38193 -6.59431 -3.02024 -0.94617 -0.45356 1.46127 1.88237 2.13038 2.33251 2.47200 2.78075 3.07773 3.17692 3.43136 3.44779 3.78150 3.83888 3.97501 4.07415 4.13482 4.30124 4.33604 4.35607 4.41472 4.43830 4.50219 4.55736 4.68762 4.71695 4.77655 4.87244 4.94015 5.02635 5.12573 5.15637 5.24925 5.29916 5.48380 5.53672 5.86808 5.88808 6.24170 6.41020 6.47438 6.57115 6.59189 7.31578 9.29489 Molecular weight = 303.15amu Principal moments of inertia in cm(-1) A = 0.014171 B = 0.005278 C = 0.004285 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1975.333434 B = 5303.479523 C = 6532.642210 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.477 6.477 2 C 0.527 3.473 3 C -0.102 4.102 4 C -0.008 4.008 5 C -0.096 4.096 6 C 0.338 3.662 7 O -0.732 6.732 8 O -0.734 6.734 9 C -0.096 4.096 10 C -0.034 4.034 11 N -0.603 5.603 12 C 0.085 3.915 13 C -0.128 4.128 14 C -0.117 4.117 15 C -0.121 4.121 16 C 0.170 3.830 17 C -0.017 4.017 18 C 0.077 3.923 19 N -0.352 5.352 20 N -0.245 5.245 21 N -0.237 5.237 22 N -0.424 5.424 23 H 0.194 0.806 24 H 0.190 0.810 25 H 0.335 0.665 26 H 0.335 0.665 27 H 0.193 0.807 28 H 0.194 0.806 29 H 0.079 0.921 30 H 0.107 0.893 31 H 0.101 0.899 32 H 0.071 0.929 33 H 0.062 0.938 34 H 0.085 0.915 35 H 0.079 0.921 36 H 0.075 0.925 37 H 0.045 0.955 38 H 0.063 0.937 39 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.191 -2.645 14.384 21.087 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 -0.349 6.349 2 C 0.313 3.687 3 C -0.105 4.105 4 C -0.026 4.026 5 C -0.113 4.113 6 C 0.332 3.668 7 O -0.564 6.564 8 O -0.566 6.566 9 C -0.113 4.113 10 C -0.052 4.052 11 N -0.339 5.339 12 C -0.036 4.036 13 C -0.165 4.165 14 C -0.155 4.155 15 C -0.159 4.159 16 C 0.066 3.934 17 C -0.058 4.058 18 C -0.206 4.206 19 N -0.216 5.216 20 N -0.237 5.237 21 N -0.229 5.229 22 N -0.289 5.289 23 H 0.211 0.789 24 H 0.207 0.793 25 H 0.170 0.830 26 H 0.170 0.830 27 H 0.210 0.790 28 H 0.211 0.789 29 H 0.097 0.903 30 H 0.125 0.875 31 H 0.119 0.881 32 H 0.090 0.910 33 H 0.081 0.919 34 H 0.104 0.896 35 H 0.098 0.902 36 H 0.094 0.906 37 H 0.063 0.937 38 H 0.081 0.919 39 H 0.135 0.865 Dipole moment (debyes) X Y Z Total from point charges 13.375 -3.643 13.377 19.263 hybrid contribution 0.998 1.992 0.007 2.228 sum 14.373 -1.650 13.384 19.708 Atomic orbital electron populations 1.91089 1.13340 1.85644 1.44858 1.18411 0.87334 0.83674 0.79271 1.20728 0.95436 0.96099 0.98254 1.21429 0.98347 0.85476 0.97313 1.21752 0.90384 0.99460 0.99732 1.28854 0.83770 0.50973 1.03226 1.93453 1.55528 1.31727 1.75666 1.93461 1.52076 1.35444 1.75605 1.21728 1.04399 0.85849 0.99325 1.21757 0.91770 0.93838 0.97789 1.47890 1.08318 1.04601 1.73049 1.22449 0.77805 1.02901 1.00476 1.21908 1.02195 0.94701 0.97740 1.21526 0.93267 0.97778 1.02881 1.21870 0.97965 0.99030 0.97069 1.20990 0.90095 0.83613 0.98732 1.20382 0.94181 1.00691 0.90499 1.25958 1.07753 0.88005 0.98898 1.74843 1.18649 1.23102 1.05028 1.77959 1.21807 1.16523 1.07449 1.77846 1.22547 0.97816 1.24642 1.74528 1.21699 1.32271 1.00364 0.78913 0.79262 0.82958 0.82998 0.79011 0.78911 0.90322 0.87492 0.88065 0.90988 0.91943 0.89621 0.90238 0.90596 0.93680 0.91909 0.86536 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.48 -18.88 8.91 -3.77 -0.03 -18.91 16 2 C 0.53 15.37 6.98 86.86 0.61 15.98 16 3 C -0.10 -2.13 5.17 -20.04 -0.10 -2.23 16 4 C -0.01 -0.14 9.62 22.50 0.22 0.08 16 5 C -0.10 -1.74 9.73 22.45 0.22 -1.52 16 6 C 0.34 7.66 9.79 22.80 0.22 7.88 16 7 O -0.73 -26.65 17.23 -127.47 -2.20 -28.84 16 8 O -0.73 -27.08 17.23 -127.47 -2.20 -29.28 16 9 C -0.10 -1.63 9.73 22.45 0.22 -1.41 16 10 C -0.03 -0.54 7.35 22.50 0.17 -0.38 16 11 N -0.60 -14.88 2.98 -798.93 -2.38 -17.26 16 12 C 0.08 1.21 4.87 86.36 0.42 1.63 16 13 C -0.13 -1.35 6.08 30.67 0.19 -1.16 16 14 C -0.12 -1.56 5.89 30.62 0.18 -1.38 16 15 C -0.12 -2.36 5.25 30.53 0.16 -2.20 16 16 C 0.17 4.99 2.88 44.83 0.13 5.12 16 17 C -0.02 -0.68 4.90 29.85 0.15 -0.54 16 18 C 0.08 4.11 6.82 138.59 0.95 5.05 16 19 N -0.35 -20.65 9.27 -51.29 -0.48 -21.12 16 20 N -0.24 -15.74 13.47 37.02 0.50 -15.24 16 21 N -0.24 -15.33 13.47 37.02 0.50 -14.84 16 22 N -0.42 -25.48 12.43 -51.29 -0.64 -26.11 16 23 H 0.19 2.92 8.05 -2.91 -0.02 2.90 16 24 H 0.19 3.21 7.75 -2.91 -0.02 3.19 16 25 H 0.34 10.61 8.90 -74.06 -0.66 9.95 16 26 H 0.34 10.71 8.90 -74.05 -0.66 10.05 16 27 H 0.19 2.94 7.75 -2.91 -0.02 2.92 16 28 H 0.19 2.41 6.46 -2.91 -0.02 2.39 16 29 H 0.08 1.03 8.11 -2.38 -0.02 1.01 16 30 H 0.11 1.07 4.65 -2.39 -0.01 1.06 16 31 H 0.10 0.61 8.14 -2.38 -0.02 0.59 16 32 H 0.07 0.77 8.14 -2.39 -0.02 0.75 16 33 H 0.06 0.89 8.14 -2.39 -0.02 0.87 16 34 H 0.09 0.86 8.14 -2.39 -0.02 0.84 16 35 H 0.08 1.52 8.14 -2.38 -0.02 1.50 16 36 H 0.08 1.39 8.14 -2.39 -0.02 1.37 16 37 H 0.05 1.58 7.99 -2.39 -0.02 1.56 16 38 H 0.06 2.32 7.99 -2.39 -0.02 2.30 16 39 H 0.12 4.55 5.40 -45.96 -0.25 4.30 16 Total: -1.00 -94.09 320.86 -5.05 -99.14 By element: Atomic # 1 Polarization: 49.39 SS G_CDS: -1.84 Total: 47.55 kcal Atomic # 6 Polarization: 21.20 SS G_CDS: 3.71 Total: 24.92 kcal Atomic # 7 Polarization: -92.08 SS G_CDS: -2.49 Total: -94.57 kcal Atomic # 8 Polarization: -72.61 SS G_CDS: -4.43 Total: -77.04 kcal Total: -94.09 -5.05 -99.14 kcal The number of atoms in the molecule is 39 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. REAL300020214013.mol2 40 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 268.531 kcal (2) G-P(sol) polarization free energy of solvation -94.093 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 174.437 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.047 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.140 kcal (6) G-S(sol) free energy of system = (1) + (5) 169.391 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.84 seconds