Wall clock time and date at job start Mon Jan 13 2020 15:13:25 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 1.21511 * 1 3 3 C 1.48092 * 120.00670 * 2 1 4 4 C 1.39523 * 120.02906 * 187.03314 * 3 2 1 5 5 C 1.37875 * 119.97914 * 179.71964 * 4 3 2 6 6 C 1.39342 * 120.02114 * 0.55689 * 5 4 3 7 Xx 1.57005 * 119.97578 * 179.74542 * 6 5 4 8 7 O 1.41996 * 119.99777 * 179.97438 * 7 6 5 9 8 O 1.42000 * 120.00080 * 359.96898 * 7 6 5 10 9 C 1.39332 * 120.04630 * 359.71337 * 6 5 4 11 10 C 1.37879 * 120.02453 * 0.02562 * 10 6 5 12 11 N 1.34786 * 119.99855 * 180.02562 * 2 1 3 13 12 C 1.47015 * 125.64877 * 174.39692 * 12 2 1 14 13 C 1.54326 * 107.27032 * 181.02187 * 13 12 2 15 14 C 1.55155 * 102.94255 * 22.19460 * 14 13 12 16 15 C 1.52995 * 111.00695 * 206.42049 * 15 14 13 17 16 C 1.50695 * 109.47521 * 178.64957 * 16 15 14 18 17 N 1.32106 * 126.53487 * 90.00127 * 17 16 15 19 18 N 1.28941 * 107.64074 * 179.97438 * 18 17 16 20 19 N 1.28788 * 108.89479 * 359.97438 * 19 18 17 21 20 N 1.28935 * 108.89319 * 0.02562 * 20 19 18 22 21 C 1.47430 * 125.64550 * 354.35645 * 12 2 1 23 22 H 1.07998 * 120.00904 * 359.97428 * 4 3 2 24 23 H 1.07999 * 119.99169 * 180.27213 * 5 4 3 25 24 H 0.96693 * 113.99975 * 179.97438 * 8 7 6 26 25 H 0.96698 * 114.00052 * 180.02562 * 9 7 6 27 26 H 1.08003 * 119.99242 * 179.97438 * 10 6 5 28 27 H 1.07998 * 120.01699 * 180.02562 * 11 10 6 29 28 H 1.08999 * 109.88621 * 300.44448 * 13 12 2 30 29 H 1.08998 * 109.88110 * 61.45312 * 13 12 2 31 30 H 1.08994 * 110.72178 * 263.82875 * 14 13 12 32 31 H 1.09003 * 110.71708 * 140.55869 * 14 13 12 33 32 H 1.09002 * 111.03766 * 82.58582 * 15 14 13 34 33 H 1.09007 * 109.46657 * 58.65222 * 16 15 14 35 34 H 1.08996 * 109.47419 * 298.65248 * 16 15 14 36 35 H 1.08996 * 110.36536 * 37.07088 * 22 12 2 37 36 H 1.08999 * 110.45624 * 274.79655 * 22 12 2 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 1.2151 0.0000 0.0000 3 6 1.9557 1.2824 0.0000 4 6 3.3431 1.2875 -0.1479 5 6 4.0309 2.4824 -0.1536 6 6 3.3423 3.6840 0.0000 7 8 3.4260 6.2685 0.1553 8 8 5.5387 5.0486 -0.1569 9 6 1.9575 3.6797 0.1534 10 6 1.2671 2.4862 0.1540 11 7 1.8890 -1.1673 -0.0005 12 6 3.3471 -1.3148 -0.1172 13 6 3.6577 -2.8264 -0.0966 14 6 2.3139 -3.4634 -0.5387 15 6 2.1720 -4.8832 0.0135 16 6 0.8434 -5.4558 -0.4081 17 7 0.5967 -6.1421 -1.5096 18 7 -0.6545 -6.4538 -1.5039 19 7 -1.1963 -5.9844 -0.4340 20 7 -0.2965 -5.3680 0.2538 21 6 1.2860 -2.5075 0.1167 22 1 3.8775 0.3560 -0.2621 23 1 5.1044 2.4868 -0.2724 24 1 3.9937 7.0511 0.1425 25 1 5.9328 5.9316 -0.1441 26 1 1.4246 4.6116 0.2728 27 1 0.1936 2.4831 0.2725 28 1 3.6900 -0.8787 -1.0555 29 1 3.8379 -0.8217 0.7218 30 1 3.9263 -3.1512 0.9086 31 1 4.4502 -3.0669 -0.8053 32 1 2.2163 -3.4572 -1.6243 33 1 2.2275 -4.8570 1.1018 34 1 2.9765 -5.5067 -0.3764 35 1 0.3377 -2.5450 -0.4193 36 1 1.1393 -2.7689 1.1647 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 REAL300019914307.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 15:13:25 Heat of formation + Delta-G solvation = 139.611108 kcal Electronic energy + Delta-G solvation = -23893.645658 eV Core-core repulsion = 20035.338206 eV Total energy + Delta-G solvation = -3858.307453 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 2.29 seconds Orbital eigenvalues (eV) -43.31183 -42.04445 -40.13206 -38.82987 -35.15941 -33.21440 -33.00115 -32.82759 -32.64970 -32.56890 -31.73875 -30.12615 -27.72335 -25.64487 -24.20888 -23.42453 -22.90754 -22.06357 -21.37432 -20.96421 -18.81345 -17.71614 -17.20207 -16.63933 -16.44172 -16.22622 -16.11492 -15.92510 -15.63728 -15.28287 -15.10298 -14.93243 -14.77202 -14.55418 -14.22637 -13.94776 -13.78903 -13.51575 -13.06048 -12.89296 -12.20758 -11.88219 -11.82487 -11.56061 -11.38465 -11.35372 -11.24032 -11.13149 -10.92470 -10.82975 -10.64636 -10.63190 -10.20216 -9.84681 -9.84210 -6.58914 -3.02106 -1.09619 -0.46669 1.23324 1.59763 2.13146 2.18108 2.26376 2.74797 2.95773 3.05716 3.32132 3.39286 3.51134 3.59726 3.83889 4.06281 4.09192 4.22272 4.27507 4.34670 4.40683 4.48611 4.49346 4.53256 4.67783 4.72177 4.77090 4.83274 4.87106 5.00632 5.13207 5.23555 5.36033 5.54173 5.67836 6.06678 6.27891 6.36006 6.39987 6.58477 6.80057 9.08053 Molecular weight = 289.13amu Principal moments of inertia in cm(-1) A = 0.034127 B = 0.003307 C = 0.003073 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 820.264045 B = 8464.650246 C = 9108.306499 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.574 6.574 2 C 0.566 3.434 3 C -0.113 4.113 4 C -0.049 4.049 5 C -0.092 4.092 6 C 0.344 3.656 7 O -0.743 6.743 8 O -0.723 6.723 9 C -0.105 4.105 10 C -0.005 4.005 11 N -0.605 5.605 12 C 0.063 3.937 13 C -0.112 4.112 14 C -0.085 4.085 15 C 0.009 3.991 16 C 0.064 3.936 17 N -0.412 5.412 18 N -0.227 5.227 19 N -0.227 5.227 20 N -0.406 5.406 21 C 0.123 3.877 22 H 0.237 0.763 23 H 0.202 0.798 24 H 0.334 0.666 25 H 0.337 0.663 26 H 0.186 0.814 27 H 0.187 0.813 28 H 0.117 0.883 29 H 0.127 0.873 30 H 0.104 0.896 31 H 0.121 0.879 32 H 0.067 0.933 33 H 0.091 0.909 34 H 0.099 0.901 35 H 0.024 0.976 36 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.573 15.527 3.739 23.015 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 -0.454 6.454 2 C 0.356 3.644 3 C -0.116 4.116 4 C -0.065 4.065 5 C -0.109 4.109 6 C 0.337 3.663 7 O -0.574 6.574 8 O -0.554 6.554 9 C -0.122 4.122 10 C -0.023 4.023 11 N -0.336 5.336 12 C -0.056 4.056 13 C -0.149 4.149 14 C -0.106 4.106 15 C -0.032 4.032 16 C -0.219 4.219 17 N -0.276 5.276 18 N -0.218 5.218 19 N -0.219 5.219 20 N -0.270 5.270 21 C 0.001 3.999 22 H 0.253 0.747 23 H 0.218 0.782 24 H 0.169 0.831 25 H 0.173 0.827 26 H 0.203 0.797 27 H 0.204 0.796 28 H 0.134 0.866 29 H 0.145 0.855 30 H 0.123 0.877 31 H 0.139 0.861 32 H 0.086 0.914 33 H 0.110 0.890 34 H 0.117 0.883 35 H 0.042 0.958 36 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 14.142 13.814 3.433 20.066 hybrid contribution 0.802 2.275 0.052 2.413 sum 14.945 16.089 3.485 22.234 Atomic orbital electron populations 1.90856 1.15341 1.87255 1.51941 1.17982 0.86288 0.83112 0.77063 1.20289 0.94932 0.93192 1.03155 1.23427 0.91920 0.96813 0.94320 1.22043 1.06152 0.83381 0.99304 1.29156 0.80643 0.49480 1.07028 1.93444 1.34517 1.30419 1.99026 1.93419 1.37623 1.25407 1.98993 1.21670 0.88720 1.01301 1.00558 1.21420 1.01797 0.85347 0.93766 1.48490 1.09993 1.04888 1.70259 1.23193 0.78218 0.99300 1.04916 1.22828 0.95205 0.91614 1.05248 1.22195 0.96373 0.92432 0.99605 1.19663 0.87975 0.94418 1.01164 1.26424 0.98588 1.04189 0.92704 1.74542 1.10002 1.19312 1.23722 1.77892 1.01821 1.23786 1.18349 1.77902 1.26570 1.14538 1.02927 1.74562 0.99686 1.22765 1.29937 1.22096 0.96192 0.80952 1.00688 0.74748 0.78154 0.83078 0.82742 0.79703 0.79613 0.86573 0.85508 0.87715 0.86089 0.91435 0.89030 0.88306 0.95751 0.90930 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.57 -19.19 16.59 -3.75 -0.06 -19.26 16 2 C 0.57 12.64 7.82 86.86 0.68 13.32 16 3 C -0.11 -1.39 5.88 -20.04 -0.12 -1.50 16 4 C -0.05 -0.24 8.60 22.49 0.19 -0.05 16 5 C -0.09 -0.71 9.74 22.45 0.22 -0.50 16 6 C 0.34 5.40 9.79 22.80 0.22 5.63 16 7 O -0.74 -24.29 17.23 -127.47 -2.20 -26.49 16 8 O -0.72 -21.97 17.23 -127.47 -2.20 -24.17 16 9 C -0.11 -1.30 9.73 22.45 0.22 -1.08 16 10 C -0.01 -0.06 9.58 22.50 0.22 0.16 16 11 N -0.60 -12.09 3.33 -829.48 -2.76 -14.85 16 12 C 0.06 0.44 4.87 86.73 0.42 0.87 16 13 C -0.11 -1.09 6.42 31.78 0.20 -0.89 16 14 C -0.09 -2.14 3.06 -9.40 -0.03 -2.17 16 15 C 0.01 0.28 5.36 29.84 0.16 0.44 16 16 C 0.06 3.23 7.18 138.58 1.00 4.23 16 17 N -0.41 -23.71 12.43 -51.29 -0.64 -24.35 16 18 N -0.23 -14.30 13.47 37.02 0.50 -13.80 16 19 N -0.23 -14.39 13.47 37.02 0.50 -13.89 16 20 N -0.41 -23.32 12.43 -51.29 -0.64 -23.96 16 21 C 0.12 3.70 5.97 86.85 0.52 4.22 16 22 H 0.24 -0.36 2.72 -8.50 -0.02 -0.38 16 23 H 0.20 1.07 7.75 -2.91 -0.02 1.05 16 24 H 0.33 9.44 8.90 -74.06 -0.66 8.78 16 25 H 0.34 8.91 8.90 -74.06 -0.66 8.25 16 26 H 0.19 2.30 7.75 -2.91 -0.02 2.28 16 27 H 0.19 2.08 7.66 -2.91 -0.02 2.06 16 28 H 0.12 0.13 6.74 -2.39 -0.02 0.11 16 29 H 0.13 -0.08 6.73 -2.39 -0.02 -0.10 16 30 H 0.10 0.73 8.04 -2.39 -0.02 0.71 16 31 H 0.12 0.56 8.14 -2.39 -0.02 0.54 16 32 H 0.07 1.97 8.14 -2.39 -0.02 1.95 16 33 H 0.09 2.60 8.10 -2.38 -0.02 2.58 16 34 H 0.10 2.76 8.14 -2.39 -0.02 2.74 16 35 H 0.02 1.01 7.99 -2.39 -0.02 0.99 16 36 H 0.07 2.27 8.00 -2.39 -0.02 2.25 16 Total: -1.00 -99.10 313.88 -5.17 -104.27 By element: Atomic # 1 Polarization: 35.40 SS G_CDS: -1.58 Total: 33.82 kcal Atomic # 6 Polarization: 18.77 SS G_CDS: 3.90 Total: 22.67 kcal Atomic # 7 Polarization: -87.81 SS G_CDS: -3.04 Total: -90.85 kcal Atomic # 8 Polarization: -65.46 SS G_CDS: -4.45 Total: -69.92 kcal Total: -99.10 -5.17 -104.27 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. REAL300019914307.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 243.881 kcal (2) G-P(sol) polarization free energy of solvation -99.105 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 144.777 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.165 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.270 kcal (6) G-S(sol) free energy of system = (1) + (5) 139.611 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.29 seconds